Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Na2NiCSO7 | data_[Na4Ni2C2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2650]
_cell_length_b [6.6743]
_cell_length_c [9.0170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2NiCSO7]
_chemical_formula_sum '[Na4 Ni2 C2 S2 O14]'
_cell_volume [316.6666]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2689 0.0022 0.2144 1
Ni Ni1 2 0.2769 0.7500 0.6461 1
C C2 2 0.2227 0.7500 0.9159 1
S S3 2 0.2237 0.2500 0.5766 1
O O4 4 0.3047 0.0698 0.6627 1
O O5 2 0.0318 0.7500 0.8167 1
O O6 2 0.0615 0.7500 0.4460 1
O O7 2 0.1898 0.7500 0.0541 1
O O8 2 0.3427 0.2500 0.4283 1
O O9 2 0.4472 0.7500 0.8570 1
] | 3.055 | 0.035 | 0.5525 | 0.0411 |
MP | Ca2PtAu | data_[Ca4Pt2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.8724]
_cell_length_b [12.1914]
_cell_length_c [17.2315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca2PtAu]
_chemical_formula_sum '[Ca4 Pt2 Au2]'
_cell_volume [2284.0221]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2348 0.0000 0.0000 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.112 | 1.509 | 0.0702 | 0.5696 |
MP | Li2V(SO4)2 | data_[Li16V8S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.3379]
_cell_length_b [13.9606]
_cell_length_c [9.4560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li2V(SO4)2]
_chemical_formula_sum '[Li16 V8 S16 O64]'
_cell_volume [1232.7041]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0455 0.6276 0.7758 1
Li Li1 8 0.2202 0.1262 0.5335 1
V V2 8 0.1024 0.1227 0.1390 1
S S3 8 0.0702 0.7280 0.0746 1
S S4 8 0.1877 0.0095 0.8394 1
O O5 8 0.0031 0.6548 0.9829 1
O O6 8 0.0143 0.7224 0.2222 1
O O7 8 0.0348 0.5027 0.2952 1
O O8 8 0.0390 0.6714 0.5260 1
O O9 8 0.2006 0.0228 0.9952 1
O O10 8 0.2302 0.7230 0.0731 1
O O11 8 0.2316 0.0810 0.3128 1
O O12 8 0.2449 0.0925 0.7588 1
] | 3.567 | 0.036 | 0.5898 | 0.042 |
MP | LiFePH2O5 | data_[Li2Fe2P2H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7236]
_cell_length_b [4.7000]
_cell_length_c [8.0721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiFePH2O5]
_chemical_formula_sum '[Li2 Fe2 P2 H4 O10]'
_cell_volume [217.1411]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2480 0.4114 0.0612 1
Fe Fe1 2 0.2486 0.4863 0.5231 1
P P2 2 0.2527 0.9085 0.2731 1
H H3 2 0.1124 0.9203 0.7145 1
H H4 2 0.3831 0.9298 0.7117 1
O O5 2 0.0429 0.7733 0.3732 1
O O6 2 0.2459 0.8155 0.0913 1
O O7 2 0.2496 0.2372 0.2861 1
O O8 2 0.2511 0.7979 0.7237 1
O O9 2 0.4740 0.7822 0.3652 1
] | 3.581 | 0.09 | 0.5907 | 0.0857 |
MP | RbSb3S5O | data_[Rb2Sb6S10O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9720]
_cell_length_b [9.1189]
_cell_length_c [10.9993]
_cell_angle_alpha [76.6369]
_cell_angle_beta [86.3698]
_cell_angle_gamma [83.2478]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbSb3S5O]
_chemical_formula_sum '[Rb2 Sb6 S10 O2]'
_cell_volume [578.3391]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2125 0.1331 0.8415 1
Sb Sb1 2 0.2834 0.0818 0.3679 1
Sb Sb2 2 0.2844 0.6577 0.5362 1
Sb Sb3 2 0.2964 0.4799 0.1254 1
S S4 2 0.2953 0.5199 0.8853 1
S S5 2 0.2964 0.8242 0.3188 1
S S6 2 0.3067 0.9131 0.6236 1
S S7 2 0.3151 0.4148 0.4224 1
S S8 2 0.3239 0.1929 0.1172 1
O O9 2 0.4468 0.8441 0.9478 1
] | 1.136 | 0.372 | 0.3386 | 0.2424 |
MP | Ti4Zn3SnO12 | data_[Ti8Zn6Sn2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [7.7395]
_cell_length_b [7.7395]
_cell_length_c [7.7395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ti4Zn3SnO12]
_chemical_formula_sum '[Ti8 Zn6 Sn2 O24]'
_cell_volume [463.6004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.2500 0.2500 0.2500 1
Zn Zn1 6 0.0000 0.0000 0.5000 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.2514 0.2514 1
] | 0.844 | 0.435 | 0.285 | 0.2696 |
MP | SrTeO3 | data_[Sr24Te24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9925]
_cell_length_b [14.6050]
_cell_length_c [26.8013]
_cell_angle_alpha [83.2996]
_cell_angle_beta [83.5904]
_cell_angle_gamma [78.1767]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrTeO3]
_chemical_formula_sum '[Sr24 Te24 O72]'
_cell_volume [2270.9038]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0009 0.9990 0.4992 1
Sr Sr1 1 0.0486 0.3279 0.0765 1
Sr Sr2 1 0.0847 0.5403 0.7902 1
Sr Sr3 1 0.1297 0.6513 0.6377 1
Sr Sr4 1 0.1580 0.0637 0.0548 1
Sr Sr5 1 0.1940 0.9432 0.1977 1
Sr Sr6 1 0.2111 0.2505 0.7506 1
Sr Sr7 1 0.2737 0.4367 0.4441 1
Sr Sr8 1 0.3342 0.5574 0.3018 1
Sr Sr9 1 0.4141 0.9611 0.7099 1
Sr Sr10 1 0.4259 0.8473 0.8612 1
Sr Sr11 1 0.4515 0.1720 0.4228 1
Sr Sr12 1 0.5009 0.4998 0.9997 1
Sr Sr13 1 0.5465 0.8262 0.5769 1
Sr Sr14 1 0.5785 0.1545 0.1375 1
Sr Sr15 1 0.5860 0.0390 0.2894 1
Sr Sr16 1 0.6676 0.4432 0.6977 1
Sr Sr17 1 0.7248 0.5616 0.5549 1
Sr Sr18 1 0.7870 0.7516 0.2501 1
Sr Sr19 1 0.8033 0.0574 0.8029 1
Sr Sr20 1 0.8446 0.9378 0.9449 1
Sr Sr21 1 0.8684 0.3475 0.3618 1
Sr Sr22 1 0.9160 0.4616 0.2099 1
Sr Sr23 1 0.9521 0.6732 0.9227 1
Te Te24 1 0.0160 0.0861 0.3601 1
Te Te25 1 0.0366 0.1854 0.2073 1
Te Te26 1 0.0905 0.3852 0.9264 1
Te Te27 1 0.1388 0.7032 0.5000 1
Te Te28 1 0.1437 0.8414 0.3269 1
Te Te29 1 0.2556 0.4041 0.6156 1
Te Te30 1 0.2753 0.0942 0.8854 1
Te Te31 1 0.3112 0.6607 0.1728 1
Te Te32 1 0.3447 0.7968 0.9993 1
Te Te33 1 0.4067 0.1137 0.5731 1
Te Te34 1 0.4309 0.3152 0.2922 1
Te Te35 1 0.4650 0.4142 0.1396 1
Te Te36 1 0.5369 0.5859 0.8606 1
Te Te37 1 0.5686 0.6852 0.7073 1
Te Te38 1 0.5990 0.8841 0.4261 1
Te Te39 1 0.6575 0.2055 0.9999 1
Te Te40 1 0.6853 0.3410 0.8269 1
Te Te41 1 0.7236 0.9067 0.1155 1
Te Te42 1 0.7455 0.5938 0.3838 1
Te Te43 1 0.8543 0.1583 0.6740 1
Te Te44 1 0.8612 0.2959 0.4995 1
Te Te45 1 0.9089 0.6146 0.0724 1
Te Te46 1 0.9644 0.8144 0.7922 1
Te Te47 1 0.9835 0.9125 0.6390 1
O O48 1 0.0326 0.5130 0.3748 1
O O49 1 0.0710 0.0950 0.7196 1
O O50 1 0.0739 0.0158 0.8754 1
O O51 1 0.0815 0.2972 0.4428 1
O O52 1 0.0883 0.8798 0.5733 1
O O53 1 0.0931 0.5971 0.0109 1
O O54 1 0.1152 0.5956 0.2182 1
O O55 1 0.1281 0.1754 0.1377 1
O O56 1 0.1284 0.7193 0.3135 1
O O57 1 0.1407 0.3965 0.2868 1
O O58 1 0.1589 0.7814 0.1880 1
O O59 1 0.1631 0.5755 0.4907 1
O O60 1 0.1804 0.8951 0.7864 1
O O61 1 0.1812 0.7998 0.9422 1
O O62 1 0.2261 0.8360 0.6727 1
O O63 1 0.2311 0.9251 0.0078 1
O O64 1 0.2370 0.1642 0.3444 1
O O65 1 0.2545 0.6635 0.8437 1
O O66 1 0.2678 0.3374 0.1741 1
O O67 1 0.2833 0.8989 0.4436 1
O O68 1 0.2939 0.0917 0.2268 1
O O69 1 0.2979 0.0971 0.5119 1
O O70 1 0.3197 0.3653 0.6824 1
O O71 1 0.3649 0.1361 0.8189 1
O O72 1 0.3684 0.1981 0.0346 1
O O73 1 0.3730 0.4000 0.9444 1
O O74 1 0.3821 0.5924 0.7264 1
O O75 1 0.3984 0.6960 0.5355 1
O O76 1 0.4003 0.9972 0.6125 1
O O77 1 0.4079 0.8716 0.2880 1
O O78 1 0.4254 0.5007 0.6104 1
O O79 1 0.4324 0.3720 0.7873 1
O O80 1 0.4426 0.3250 0.3619 1
O O81 1 0.4584 0.3804 0.0741 1
O O82 1 0.4643 0.0043 0.1106 1
O O83 1 0.5365 0.6204 0.9262 1
O O84 1 0.5378 0.9976 0.8890 1
O O85 1 0.5606 0.6735 0.6378 1
O O86 1 0.5666 0.6301 0.2117 1
O O87 1 0.5721 0.4985 0.3880 1
O O88 1 0.5918 0.1285 0.7139 1
O O89 1 0.5999 0.3040 0.4645 1
O O90 1 0.6102 0.0004 0.3869 1
O O91 1 0.6174 0.4080 0.2729 1
O O92 1 0.6251 0.6019 0.0543 1
O O93 1 0.6325 0.8686 0.1825 1
O O94 1 0.6362 0.8029 0.9656 1
O O95 1 0.6835 0.6344 0.3171 1
O O96 1 0.7030 0.9012 0.4879 1
O O97 1 0.7033 0.9068 0.7731 1
O O98 1 0.7215 0.0995 0.5548 1
O O99 1 0.7333 0.6644 0.8275 1
O O100 1 0.7464 0.3348 0.1553 1
O O101 1 0.7683 0.8320 0.6549 1
O O102 1 0.7732 0.0779 0.9905 1
O O103 1 0.7764 0.1642 0.3262 1
O O104 1 0.8188 0.1055 0.2126 1
O O105 1 0.8229 0.2018 0.0569 1
O O106 1 0.8371 0.2198 0.8125 1
O O107 1 0.8453 0.4237 0.5078 1
O O108 1 0.8592 0.6044 0.7137 1
O O109 1 0.8725 0.2804 0.6866 1
O O110 1 0.8737 0.8255 0.8618 1
O O111 1 0.8840 0.4055 0.7819 1
O O112 1 0.9063 0.3996 0.9881 1
O O113 1 0.9124 0.1195 0.4258 1
O O114 1 0.9179 0.6998 0.5566 1
O O115 1 0.9291 0.9845 0.1238 1
O O116 1 0.9295 0.9045 0.2806 1
O O117 1 0.9667 0.4838 0.6243 1
O O118 1 0.9910 0.4978 0.1116 1
O O119 1 0.9997 0.5026 0.8884 1
] | 3.232 | 0.003 | 0.566 | 0.0058 |
MP | Li2Sn(SO4)2 | data_[Li16Sn8S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.0109]
_cell_length_b [10.0428]
_cell_length_c [14.6867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li2Sn(SO4)2]
_chemical_formula_sum '[Li16 Sn8 S16 O64]'
_cell_volume [1476.5528]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0161 0.2360 0.3724 1
Li Li1 8 0.2134 0.5498 0.8660 1
Sn Sn2 8 0.1453 0.1019 0.1233 1
S S3 8 0.0667 0.0802 0.7402 1
S S4 8 0.1632 0.6902 0.4838 1
O O5 8 0.0149 0.7041 0.4701 1
O O6 8 0.0150 0.5012 0.8245 1
O O7 8 0.0253 0.0564 0.8377 1
O O8 8 0.0476 0.2273 0.7272 1
O O9 8 0.1825 0.7387 0.5799 1
O O10 8 0.2077 0.5489 0.4770 1
O O11 8 0.2106 0.0440 0.7349 1
O O12 8 0.2402 0.7299 0.9177 1
] | 3.747 | 0.052 | 0.6018 | 0.056 |
MP | NaV24O58 | data_[Na1V24O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3482]
_cell_length_b [10.9718]
_cell_length_c [14.3960]
_cell_angle_alpha [97.2443]
_cell_angle_beta [97.3571]
_cell_angle_gamma [109.5581]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaV24O58]
_chemical_formula_sum '[Na1 V24 O58]'
_cell_volume [1066.8078]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.4045 0.5577 0.5060 1
V V1 1 0.0764 0.0921 0.1203 1
V V2 1 0.0771 0.5456 0.2164 1
V V3 1 0.1032 0.0296 0.3570 1
V V4 1 0.2271 0.8670 0.1735 1
V V5 1 0.2416 0.3406 0.2867 1
V V6 1 0.2454 0.7928 0.3957 1
V V7 1 0.2534 0.6552 0.7106 1
V V8 1 0.2558 0.2089 0.6043 1
V V9 1 0.2728 0.1326 0.8257 1
V V10 1 0.3968 0.9709 0.6435 1
V V11 1 0.4227 0.9073 0.8784 1
V V12 1 0.4232 0.4546 0.7834 1
V V13 1 0.5755 0.0915 0.1200 1
V V14 1 0.5762 0.5447 0.2159 1
V V15 1 0.6056 0.0332 0.3546 1
V V16 1 0.7271 0.8679 0.1735 1
V V17 1 0.7467 0.7980 0.3964 1
V V18 1 0.7482 0.3488 0.2934 1
V V19 1 0.7542 0.2056 0.6071 1
V V20 1 0.7571 0.6552 0.7104 1
V V21 1 0.7715 0.1302 0.8257 1
V V22 1 0.8961 0.9714 0.6431 1
V V23 1 0.9237 0.9071 0.8785 1
V V24 1 0.9240 0.4555 0.7846 1
O O25 1 0.0000 1.0000 0.9999 1
O O26 1 0.0012 0.6299 0.7451 1
O O27 1 0.0062 0.9118 0.2010 1
O O28 1 0.0120 0.8480 0.3881 1
O O29 1 0.0343 0.5184 0.1032 1
O O30 1 0.1492 0.1635 0.2705 1
O O31 1 0.1510 0.2469 0.1102 1
O O32 1 0.1580 0.7807 0.0685 1
O O33 1 0.1741 0.0155 0.6655 1
O O34 1 0.1762 0.4777 0.7527 1
O O35 1 0.1766 0.7302 0.2474 1
O O36 1 0.1782 0.1225 0.4673 1
O O37 1 0.1835 0.6383 0.4073 1
O O38 1 0.1907 0.9517 0.8591 1
O O39 1 0.2007 0.6147 0.5959 1
O O40 1 0.2876 0.3743 0.4014 1
O O41 1 0.3097 0.0479 0.1412 1
O O42 1 0.3229 0.5212 0.2476 1
O O43 1 0.3232 0.8782 0.5328 1
O O44 1 0.3233 0.2701 0.7527 1
O O45 1 0.3312 0.3649 0.5945 1
O O46 1 0.3356 0.9872 0.3347 1
O O47 1 0.3419 0.2184 0.9309 1
O O48 1 0.3464 0.8334 0.7266 1
O O49 1 0.3496 0.7535 0.8902 1
O O50 1 0.4652 0.4820 0.8968 1
O O51 1 0.4876 0.1520 0.6107 1
O O52 1 0.4939 0.0877 0.7999 1
O O53 1 0.4997 0.6289 0.7407 1
O O54 1 0.4997 0.9996 0.0000 1
O O55 1 0.5007 0.3699 0.2571 1
O O56 1 0.5059 0.9116 0.1997 1
O O57 1 0.5303 0.8504 0.3883 1
O O58 1 0.5355 0.5183 0.1027 1
O O59 1 0.6501 0.2454 0.1094 1
O O60 1 0.6523 0.1652 0.2766 1
O O61 1 0.6570 0.7806 0.0690 1
O O62 1 0.6630 0.6439 0.4074 1
O O63 1 0.6718 0.0090 0.6683 1
O O64 1 0.6773 0.1221 0.4652 1
O O65 1 0.6778 0.7309 0.2493 1
O O66 1 0.6779 0.4777 0.7527 1
O O67 1 0.6904 0.9513 0.8591 1
O O68 1 0.7119 0.6149 0.5957 1
O O69 1 0.7959 0.3881 0.4070 1
O O70 1 0.8088 0.0478 0.1411 1
O O71 1 0.8196 0.8762 0.5310 1
O O72 1 0.8203 0.9889 0.3336 1
O O73 1 0.8218 0.2685 0.7502 1
O O74 1 0.8238 0.5234 0.2496 1
O O75 1 0.8264 0.3569 0.5927 1
O O76 1 0.8419 0.2184 0.9302 1
O O77 1 0.8489 0.7534 0.8902 1
O O78 1 0.8501 0.8331 0.7266 1
O O79 1 0.9646 0.4802 0.8980 1
O O80 1 0.9695 0.1514 0.6107 1
O O81 1 0.9933 0.0871 0.7991 1
O O82 1 0.9980 0.3701 0.2571 1
] | 0.057 | 0.039 | 0.0417 | 0.0447 |
MP | KGdCO3F2 | data_[K16Gd16C16O48F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.0652]
_cell_length_b [11.3272]
_cell_length_c [22.0812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [KGdCO3F2]
_chemical_formula_sum '[K16 Gd16 C16 O48 F32]'
_cell_volume [1767.1398]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0000 0.0000 0.4177 1
Gd Gd1 16 0.0000 0.1827 0.0000 1
C C2 16 0.0000 0.0000 0.1222 1
O O3 32 0.0899 0.2492 0.0992 1
O O4 16 0.0000 0.0000 0.0627 1
F F5 32 0.0638 0.1043 0.7338 1
] | 0.473 | 0.0 | 0.1977 | 0.0 |
MP | Ca(CoO2)2 | data_[Ca4Co8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8011]
_cell_length_b [2.9297]
_cell_length_c [10.3201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca(CoO2)2]
_chemical_formula_sum '[Ca4 Co8 O16]'
_cell_volume [266.1022]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2392 0.2500 0.6635 1
Co Co1 4 0.0571 0.2500 0.8884 1
Co Co2 4 0.0842 0.2500 0.4024 1
O O3 4 0.0319 0.7500 0.2882 1
O O4 4 0.0792 0.2500 0.0723 1
O O5 4 0.1146 0.7500 0.5232 1
O O6 4 0.1982 0.7500 0.8439 1
] | 1.614 | 0.0 | 0.4089 | 0.0 |
MP | LiAlAs2O7 | data_[Li2Al2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.6846]
_cell_length_b [8.1444]
_cell_length_c [4.7074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiAlAs2O7]
_chemical_formula_sum '[Li2 Al2 As4 O14]'
_cell_volume [248.5134]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.2462 0.0000 1
Al Al1 2 0.0000 0.6221 0.0000 1
As As2 4 0.2157 0.9633 0.4056 1
O O3 4 0.1042 0.4439 0.2680 1
O O4 4 0.1520 0.7758 0.2615 1
O O5 4 0.2446 0.6066 0.8406 1
O O6 2 0.0000 0.0577 0.5000 1
] | 3.05 | 0.028 | 0.5522 | 0.0345 |
MP | H4NOF | data_[H64N16O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.5419]
_cell_length_b [13.6318]
_cell_length_c [9.9207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H4NOF]
_chemical_formula_sum '[H64 N16 O16 F16]'
_cell_volume [884.7014]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0073 0.0776 0.3601 1
H H1 8 0.0188 0.6593 0.4905 1
H H2 8 0.0360 0.0425 0.6793 1
H H3 8 0.0660 0.7103 0.7200 1
H H4 8 0.1021 0.2313 0.5268 1
H H5 8 0.1238 0.5514 0.2837 1
H H6 8 0.2027 0.1861 0.9148 1
H H7 8 0.2188 0.5160 0.5396 1
N N8 8 0.0670 0.2134 0.9587 1
N N9 8 0.0967 0.5294 0.1835 1
O O10 8 0.0611 0.7416 0.1389 1
O O11 8 0.2121 0.0351 0.1165 1
F F12 8 0.0782 0.6497 0.8392 1
F F13 8 0.2171 0.5901 0.4339 1
] | 5.884 | 0.229 | 0.7141 | 0.1722 |
MP | Mg2TiO4 | data_[Mg32Ti16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.6912]
_cell_length_b [12.1661]
_cell_length_c [6.0804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mg2TiO4]
_chemical_formula_sum '[Mg32 Ti16 O64]'
_cell_volume [1234.7202]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0610 0.8734 0.2468 1
Mg Mg1 4 0.0639 0.3735 0.2432 1
Mg Mg2 4 0.1245 0.0013 0.7511 1
Mg Mg3 4 0.1257 0.4990 0.7512 1
Mg Mg4 4 0.1864 0.1275 0.2593 1
Mg Mg5 4 0.1881 0.6255 0.2557 1
Mg Mg6 4 0.2497 0.3754 0.0009 1
Mg Mg7 2 0.0000 0.1255 0.5000 1
Mg Mg8 2 0.0000 0.6222 0.0000 1
Ti Ti9 4 0.1250 0.2521 0.7457 1
Ti Ti10 4 0.1250 0.7479 0.7674 1
Ti Ti11 4 0.2459 0.8823 0.4977 1
Ti Ti12 2 0.0000 0.1195 0.0000 1
Ti Ti13 2 0.0000 0.6162 0.5000 1
O O14 4 0.0003 0.5134 0.2627 1
O O15 4 0.0006 0.0157 0.2351 1
O O16 4 0.0070 0.2413 0.7590 1
O O17 4 0.0072 0.7390 0.7396 1
O O18 4 0.1178 0.6295 0.5202 1
O O19 4 0.1192 0.1320 0.9838 1
O O20 4 0.1225 0.1322 0.5333 1
O O21 4 0.1249 0.8679 0.9691 1
O O22 4 0.1256 0.6305 0.9729 1
O O23 4 0.1274 0.3694 0.9686 1
O O24 4 0.1303 0.8707 0.5162 1
O O25 4 0.1318 0.3684 0.5178 1
O O26 4 0.2419 0.7590 0.7363 1
O O27 4 0.2439 0.2603 0.7414 1
O O28 4 0.2487 0.9861 0.2636 1
O O29 4 0.2495 0.9848 0.7361 1
] | 3.27 | 0.006 | 0.5688 | 0.0101 |
MP | Rb2Ti(GeO3)3 | data_[Rb12Ti6Ge18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [12.4605]
_cell_length_b [12.4605]
_cell_length_c [10.2862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Rb2Ti(GeO3)3]
_chemical_formula_sum '[Rb12 Ti6 Ge18 O54]'
_cell_volume [1383.1085]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 12 0.0031 0.3372 0.4306 1
Ti Ti1 4 0.3333 0.6667 0.4714 1
Ti Ti2 2 0.0000 0.0000 0.0000 1
Ge Ge3 12 0.1470 0.4794 0.7219 1
Ge Ge4 6 0.0000 0.1798 0.7500 1
O O5 12 0.0675 0.1486 0.8840 1
O O6 12 0.1150 0.3254 0.6776 1
O O7 12 0.1883 0.5678 0.5798 1
O O8 12 0.2396 0.5168 0.8595 1
O O9 6 0.0000 0.4704 0.7500 1
] | 3.067 | 0.0 | 0.5535 | 0.0 |
MP | InTeI7 | data_[In8Te8I56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [15.4326]
_cell_length_b [7.4937]
_cell_length_c [30.5201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [InTeI7]
_chemical_formula_sum '[In8 Te8 I56]'
_cell_volume [3529.5590]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1645 0.2045 0.6427 1
In In1 4 0.2385 0.3741 0.8829 1
Te Te2 4 0.0964 0.1132 0.2339 1
Te Te3 4 0.1234 0.9414 0.9661 1
I I4 4 0.0107 0.2726 0.3037 1
I I5 4 0.0247 0.3247 0.1677 1
I I6 4 0.0285 0.2352 0.4454 1
I I7 4 0.0549 0.1586 0.0309 1
I I8 4 0.0565 0.4009 0.5879 1
I I9 4 0.0692 0.2508 0.8801 1
I I10 4 0.0867 0.1762 0.7248 1
I I11 4 0.1713 0.7664 0.3093 1
I I12 4 0.1718 0.8632 0.1521 1
I I13 4 0.1915 0.7130 0.4570 1
I I14 4 0.2009 0.6900 0.0208 1
I I15 4 0.2040 0.8959 0.5977 1
I I16 4 0.2360 0.7475 0.8825 1
I I17 4 0.2466 0.7854 0.7406 1
] | 1.754 | 0.0 | 0.4266 | 0.0 |
MP | LiMgH14Cl3O7 | data_[Li1Mg1H14Cl3O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6761]
_cell_length_b [6.6896]
_cell_length_c [6.8943]
_cell_angle_alpha [88.1560]
_cell_angle_beta [88.1741]
_cell_angle_gamma [88.1588]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMgH14Cl3O7]
_chemical_formula_sum '[Li1 Mg1 H14 Cl3 O7]'
_cell_volume [307.4396]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5614 0.5616 0.5642 1
Mg Mg1 1 0.1535 0.1540 0.1532 1
H H2 1 0.1139 0.3859 0.4845 1
H H3 1 0.1139 0.8042 0.3515 1
H H4 1 0.2262 0.9224 0.8210 1
H H5 1 0.2370 0.4952 0.9406 1
H H6 1 0.3529 0.1176 0.8080 1
H H7 1 0.3890 0.4901 0.1131 1
H H8 1 0.4873 0.1120 0.3833 1
H H9 1 0.4961 0.9337 0.2377 1
H H10 1 0.6993 0.8722 0.7157 1
H H11 1 0.8013 0.3592 0.1142 1
H H12 1 0.8174 0.2297 0.9264 1
H H13 1 0.8728 0.7087 0.7049 1
H H14 1 0.9198 0.8137 0.2263 1
H H15 1 0.9375 0.2342 0.4904 1
Cl Cl16 1 0.2094 0.6455 0.6424 1
Cl Cl17 1 0.6383 0.2104 0.6471 1
Cl Cl18 1 0.6386 0.6316 0.2313 1
O O19 1 0.0514 0.8736 0.2400 1
O O20 1 0.0665 0.2643 0.4250 1
O O21 1 0.2396 0.0544 0.8781 1
O O22 1 0.2673 0.4286 0.0658 1
O O23 1 0.4296 0.0645 0.2639 1
O O24 1 0.7265 0.7267 0.7153 1
O O25 1 0.8728 0.2435 0.0553 1
] | 5.381 | 0.002 | 0.6916 | 0.0042 |
MP | SrBiSe3 | data_[Sr16Bi16Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2678]
_cell_length_b [16.1266]
_cell_length_c [33.8126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SrBiSe3]
_chemical_formula_sum '[Sr16 Bi16 Se48]'
_cell_volume [2327.1588]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2126 0.5330 0.0769 1
Sr Sr1 4 0.2293 0.4541 0.2064 1
Sr Sr2 4 0.2378 0.6192 0.9535 1
Sr Sr3 4 0.2461 0.6854 0.8267 1
Bi Bi4 4 0.2279 0.3011 0.7715 1
Bi Bi5 4 0.2376 0.2016 0.8907 1
Bi Bi6 4 0.2387 0.0531 0.1390 1
Bi Bi7 4 0.2425 0.1296 0.0154 1
Se Se8 4 0.1098 0.8057 0.9080 1
Se Se9 4 0.2032 0.1388 0.2777 1
Se Se10 4 0.2147 0.2549 0.1653 1
Se Se11 4 0.2190 0.3309 0.0477 1
Se Se12 4 0.2247 0.0407 0.8632 1
Se Se13 4 0.2281 0.9689 0.9918 1
Se Se14 4 0.2293 0.3948 0.9273 1
Se Se15 4 0.2355 0.4780 0.8081 1
Se Se16 4 0.2357 0.8934 0.1145 1
Se Se17 4 0.2386 0.1397 0.7407 1
Se Se18 4 0.2391 0.6682 0.1469 1
Se Se19 4 0.2470 0.2719 0.5358 1
] | 0.798 | 0.0 | 0.2755 | 0.0 |
MP | K2AlAuCl6 | data_[K8Al4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1695]
_cell_length_b [10.1695]
_cell_length_c [10.1695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2AlAuCl6]
_chemical_formula_sum '[K8 Al4 Au4 Cl24]'
_cell_volume [1051.7248]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2316 1
] | 0.86 | 0.167 | 0.2882 | 0.1366 |
MP | CoSbS | data_[Co8Sb8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.8603]
_cell_length_b [5.9360]
_cell_length_c [11.6982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CoSbS]
_chemical_formula_sum '[Co8 Sb8 S8]'
_cell_volume [406.9413]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.0166 0.6783 0.6411 1
Sb Sb1 8 0.1306 0.6930 0.4303 1
S S2 8 0.1270 0.0518 0.6862 1
] | 0.241 | 0.044 | 0.1239 | 0.0492 |
MP | RbSm(MoO4)2 | data_[Rb4Sm4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9091]
_cell_length_b [10.6657]
_cell_length_c [7.8532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.1881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbSm(MoO4)2]
_chemical_formula_sum '[Rb4 Sm4 Mo8 O32]'
_cell_volume [687.6449]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1993 0.7500 1
Sm Sm1 4 0.0000 0.2297 0.2500 1
Mo Mo2 8 0.1949 0.4990 0.7378 1
O O3 8 0.0245 0.3932 0.4729 1
O O4 8 0.1294 0.0777 0.1918 1
O O5 8 0.1901 0.4259 0.9371 1
O O6 8 0.2281 0.1561 0.6290 1
] | 3.278 | 0.022 | 0.5694 | 0.0285 |
MP | W3C7NCl6O7 | data_[W12C28N4Cl24O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7860]
_cell_length_b [11.7426]
_cell_length_c [14.9454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [W3C7NCl6O7]
_chemical_formula_sum '[W12 C28 N4 Cl24 O28]'
_cell_volume [2243.9223]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 8 0.0416 0.6229 0.2057 1
W W1 4 0.0432 0.7500 0.4149 1
C C2 8 0.0931 0.0416 0.6328 1
C C3 8 0.2033 0.6718 0.9045 1
C C4 4 0.0456 0.2500 0.8836 1
C C5 4 0.1871 0.7500 0.7986 1
C C6 4 0.2205 0.2500 0.3597 1
N N7 4 0.1174 0.7500 0.8779 1
Cl Cl8 8 0.1122 0.0445 0.1459 1
Cl Cl9 8 0.1578 0.6014 0.3462 1
Cl Cl10 4 0.1000 0.7500 0.5629 1
Cl Cl11 4 0.1841 0.7500 0.1404 1
O O12 8 0.0680 0.1102 0.5725 1
O O13 8 0.0704 0.1501 0.9061 1
O O14 8 0.0722 0.0267 0.7135 1
O O15 4 0.0168 0.2500 0.7088 1
] | 0.184 | 0.908 | 0.1018 | 0.4293 |
MP | Li2VFe3O8 | data_[Li8V4Fe12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.9362]
_cell_length_b [10.1503]
_cell_length_c [9.4263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li2VFe3O8]
_chemical_formula_sum '[Li8 V4 Fe12 O32]'
_cell_volume [567.9737]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0002 0.5089 1
Li Li1 4 0.0000 0.3334 0.6009 1
V V2 4 0.0000 0.3337 0.0031 1
Fe Fe3 8 0.2426 0.4122 0.2818 1
Fe Fe4 4 0.0000 0.1742 0.2858 1
O O5 8 0.2144 0.2556 0.1553 1
O O6 8 0.2410 0.4079 0.9099 1
O O7 4 0.0000 0.0040 0.2000 1
O O8 4 0.0000 0.1731 0.9107 1
O O9 4 0.0000 0.3326 0.3947 1
O O10 4 0.0000 0.4777 0.1479 1
] | 1.322 | 0.109 | 0.368 | 0.0992 |
MP | LiVP3HO10 | data_[Li2V2P6H2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.4091]
_cell_length_b [8.6720]
_cell_length_c [6.3506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiVP3HO10]
_chemical_formula_sum '[Li2 V2 P6 H2 O20]'
_cell_volume [472.5856]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.9948 0.5000 1
V V1 2 0.0000 0.3356 0.0000 1
P P2 4 0.1782 0.6228 0.8996 1
P P3 2 0.0000 0.4296 0.5000 1
H H4 2 0.0000 0.7550 0.0000 1
O O5 4 0.0566 0.3358 0.3507 1
O O6 4 0.0585 0.7537 0.8593 1
O O7 4 0.1394 0.5443 0.6469 1
O O8 4 0.1543 0.1724 0.0212 1
O O9 4 0.1647 0.4969 0.0591 1
] | 2.228 | 0.089 | 0.4793 | 0.0849 |
MP | KMo2P3O13 | data_[K4Mo8P12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9089]
_cell_length_b [19.2000]
_cell_length_c [6.5074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KMo2P3O13]
_chemical_formula_sum '[K4 Mo8 P12 O52]'
_cell_volume [1184.6194]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.3605 0.6645 0.5414 1
Mo Mo1 4 0.0600 0.6611 0.8800 1
Mo Mo2 4 0.3799 0.1244 0.3113 1
P P3 4 0.0338 0.1737 0.1597 1
P P4 4 0.2949 0.0901 0.7670 1
P P5 4 0.3044 0.5348 0.0084 1
O O6 4 0.0527 0.6516 0.1881 1
O O7 4 0.0600 0.6530 0.5663 1
O O8 4 0.0689 0.2478 0.6764 1
O O9 4 0.1398 0.1078 0.7172 1
O O10 4 0.1558 0.5644 0.9187 1
O O11 4 0.1707 0.1313 0.2118 1
O O12 4 0.2126 0.7102 0.9475 1
O O13 4 0.3080 0.0077 0.7256 1
O O14 4 0.3434 0.0149 0.3527 1
O O15 4 0.3756 0.1278 0.6298 1
O O16 4 0.3826 0.0999 0.0026 1
O O17 4 0.4088 0.5947 0.0853 1
O O18 4 0.4246 0.2107 0.3085 1
] | 2.082 | 0.004 | 0.4641 | 0.0073 |
MP | LiCoPO4 | data_[Li4Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.4347]
_cell_length_b [8.2202]
_cell_length_c [5.4346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li4 Co4 P4 O16]'
_cell_volume [332.1350]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0792 0.7520 0.2306 1
Co Co1 4 0.2352 0.4387 0.2153 1
P P2 4 0.2005 0.5763 0.7218 1
O O3 4 0.0196 0.4854 0.6909 1
O O4 4 0.1693 0.9642 0.3698 1
O O5 4 0.1748 0.7385 0.8689 1
O O6 4 0.2201 0.1186 0.9637 1
] | 2.867 | 0.087 | 0.5375 | 0.0835 |
MP | AgH2C7O3F5 | data_[Ag4H8C28O12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.4835]
_cell_length_b [3.8563]
_cell_length_c [14.4003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH2C7O3F5]
_chemical_formula_sum '[Ag4 H8 C28 O12 F20]'
_cell_volume [961.6587]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.4814 0.1436 0.6690 1
H H1 4 0.3734 0.6030 0.5402 1
H H2 4 0.4139 0.6842 0.4641 1
C C3 4 0.1053 0.5590 0.6875 1
C C4 4 0.1330 0.6369 0.6114 1
C C5 4 0.1563 0.0569 0.2787 1
C C6 4 0.2112 0.5958 0.6267 1
C C7 4 0.2344 0.0893 0.2927 1
C C8 4 0.2639 0.0152 0.2177 1
C C9 4 0.3488 0.0532 0.2340 1
O O10 4 0.3644 0.2150 0.1666 1
O O11 4 0.3958 0.5818 0.8125 1
O O12 4 0.4236 0.6536 0.5350 1
F F13 4 0.0300 0.5963 0.6734 1
F F14 4 0.0839 0.7452 0.0243 1
F F15 4 0.1296 0.1374 0.3515 1
F F16 4 0.2353 0.6771 0.5513 1
F F17 4 0.2819 0.2057 0.3817 1
] | 2.829 | 0.248 | 0.5344 | 0.1824 |
MP | Li5Mn3(SnO5)2 | data_[Li5Mn3Sn2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3380]
_cell_length_b [5.3719]
_cell_length_c [8.1289]
_cell_angle_alpha [107.2083]
_cell_angle_beta [101.2019]
_cell_angle_gamma [101.5626]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn3(SnO5)2]
_chemical_formula_sum '[Li5 Mn3 Sn2 O10]'
_cell_volume [209.9801]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2293 0.9068 0.4006 1
Li Li1 2 0.3951 0.2831 0.7787 1
Li Li2 1 0.5000 0.5000 0.5000 1
Mn Mn3 2 0.3075 0.1089 0.1032 1
Mn Mn4 1 0.0000 0.5000 0.0000 1
Sn Sn5 2 0.1010 0.7047 0.6937 1
O O6 2 0.0560 0.0775 0.8422 1
O O7 2 0.1458 0.3237 0.5474 1
O O8 2 0.2191 0.4960 0.2281 1
O O9 2 0.3208 0.6868 0.9400 1
O O10 2 0.4466 0.8952 0.6558 1
] | 0.834 | 0.028 | 0.283 | 0.0345 |
MP | NaSrBO3 | data_[Na4Sr4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3933]
_cell_length_b [9.3374]
_cell_length_c [6.1279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaSrBO3]
_chemical_formula_sum '[Na4 Sr4 B4 O12]'
_cell_volume [303.6654]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2565 0.2412 0.0352 1
Sr Sr1 4 0.2467 0.5871 0.2151 1
B B2 4 0.2461 0.5797 0.7371 1
O O3 4 0.0371 0.6552 0.7802 1
O O4 4 0.2762 0.0606 0.3130 1
O O5 4 0.4233 0.6450 0.6309 1
] | 3.857 | 0.0 | 0.6088 | 0.0 |
MP | KLiGd2(MoO4)4 | data_[K4Li4Gd8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.3120]
_cell_length_b [12.8716]
_cell_length_c [19.6518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KLiGd2(MoO4)4]
_chemical_formula_sum '[K4 Li4 Gd8 Mo16 O64]'
_cell_volume [1341.7818]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.4688 0.2500 1
Li Li1 4 0.0000 0.1864 0.2500 1
Gd Gd2 8 0.0008 0.6464 0.9672 1
Mo Mo3 8 0.0101 0.2427 0.6486 1
Mo Mo4 8 0.0190 0.0624 0.0920 1
O O5 8 0.1069 0.0918 0.3293 1
O O6 8 0.1282 0.3605 0.8263 1
O O7 8 0.1610 0.1694 0.0429 1
O O8 8 0.1739 0.7402 0.0672 1
O O9 8 0.2323 0.7963 0.2139 1
O O10 8 0.2327 0.0446 0.6018 1
O O11 8 0.2437 0.4805 0.5376 1
O O12 8 0.2465 0.1511 0.8669 1
] | 2.91 | 0.017 | 0.541 | 0.0232 |
MP | SrLiLa3MnO8 | data_[Sr4Li4La12Mn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4362]
_cell_length_b [12.6796]
_cell_length_c [10.8844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrLiLa3MnO8]
_chemical_formula_sum '[Sr4 Li4 La12 Mn4 O32]'
_cell_volume [750.2450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1399 0.7500 1
Li Li1 4 0.0000 0.0000 0.0000 1
La La2 8 0.0000 0.3623 0.0021 1
La La3 4 0.0000 0.1354 0.2500 1
Mn Mn4 4 0.0000 0.4991 0.2500 1
O O5 16 0.2443 0.4990 0.6277 1
O O6 8 0.0000 0.1830 0.0154 1
O O7 4 0.0000 0.3380 0.2500 1
O O8 4 0.0000 0.3413 0.7500 1
] | 1.708 | 0.02 | 0.4209 | 0.0264 |
MP | LiFe4(PO4)3 | data_[Li2Fe8P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0937]
_cell_length_b [9.5442]
_cell_length_c [9.5599]
_cell_angle_alpha [60.1109]
_cell_angle_beta [89.6025]
_cell_angle_gamma [89.3977]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe4(PO4)3]
_chemical_formula_sum '[Li2 Fe8 P6 O24]'
_cell_volume [482.0162]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0274 0.3304 0.3333 1
Li Li1 1 0.5284 0.6678 0.6631 1
Fe Fe2 1 0.2478 0.3028 0.7329 1
Fe Fe3 1 0.2493 0.7334 0.9629 1
Fe Fe4 1 0.2499 0.9668 0.3020 1
Fe Fe5 1 0.4943 0.3366 0.3305 1
Fe Fe6 1 0.7464 0.0378 0.6958 1
Fe Fe7 1 0.7488 0.6966 0.2685 1
Fe Fe8 1 0.7513 0.2675 0.0333 1
Fe Fe9 1 0.9954 0.6706 0.6673 1
P P10 1 0.2488 0.3850 0.9841 1
P P11 1 0.2492 0.6309 0.3875 1
P P12 1 0.2505 0.9826 0.6300 1
P P13 1 0.7475 0.0182 0.3686 1
P P14 1 0.7487 0.3696 0.6142 1
P P15 1 0.7527 0.6126 0.0177 1
O O16 1 0.0501 0.9345 0.7485 1
O O17 1 0.0509 0.7507 0.3136 1
O O18 1 0.0575 0.3070 0.9376 1
O O19 1 0.2301 0.5739 0.8716 1
O O20 1 0.2344 0.5562 0.5764 1
O O21 1 0.2437 0.8688 0.5541 1
O O22 1 0.2513 0.3392 0.1610 1
O O23 1 0.2557 0.1592 0.4996 1
O O24 1 0.2582 0.4985 0.3426 1
O O25 1 0.4482 0.7491 0.3235 1
O O26 1 0.4483 0.9280 0.7500 1
O O27 1 0.4531 0.3248 0.9289 1
O O28 1 0.5517 0.6834 0.0655 1
O O29 1 0.5528 0.0652 0.2471 1
O O30 1 0.5546 0.2471 0.6913 1
O O31 1 0.7313 0.1327 0.4434 1
O O32 1 0.7323 0.4454 0.4255 1
O O33 1 0.7450 0.4235 0.1298 1
O O34 1 0.7520 0.8409 0.5008 1
O O35 1 0.7540 0.5010 0.6600 1
O O36 1 0.7585 0.6597 0.8397 1
O O37 1 0.9493 0.0708 0.2524 1
O O38 1 0.9495 0.6786 0.0712 1
O O39 1 0.9513 0.2524 0.6746 1
] | 3.114 | 0.068 | 0.5571 | 0.069 |
MP | CsBa2Co2F9 | data_[Cs3Ba6Co6F27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0064]
_cell_length_b [6.0064]
_cell_length_c [21.5051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsBa2Co2F9]
_chemical_formula_sum '[Cs3 Ba6 Co6 F27]'
_cell_volume [671.8913]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.0000 0.2145 1
Ba Ba1 3 0.0000 0.0000 0.7930 1
Ba Ba2 3 0.0000 0.0000 0.9992 1
Co Co3 3 0.0000 0.0000 0.3894 1
Co Co4 3 0.0000 0.0000 0.6054 1
F F5 9 0.0041 0.5020 0.7677 1
F F6 9 0.1722 0.3444 0.5623 1
F F7 9 0.1743 0.3486 0.3362 1
] | 1.495 | 0.026 | 0.393 | 0.0325 |
MP | Li5V3P8O29 | data_[Li10V6P16O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8012]
_cell_length_b [9.8025]
_cell_length_c [13.8871]
_cell_angle_alpha [90.1179]
_cell_angle_beta [90.0172]
_cell_angle_gamma [119.9748]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5V3P8O29]
_chemical_formula_sum '[Li10 V6 P16 O58]'
_cell_volume [1155.7512]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0893 0.3186 0.0600 1
Li Li1 1 0.0959 0.7713 0.5611 1
Li Li2 1 0.2275 0.9036 0.0595 1
Li Li3 1 0.2278 0.3236 0.5608 1
Li Li4 1 0.3231 0.0953 0.4399 1
Li Li5 1 0.3239 0.2303 0.9397 1
Li Li6 1 0.6748 0.9034 0.5611 1
Li Li7 1 0.7715 0.6759 0.4380 1
Li Li8 1 0.9033 0.6785 0.9421 1
Li Li9 1 0.9045 0.2296 0.4387 1
V V10 1 0.4329 0.4352 0.7500 1
V V11 1 0.4385 0.0015 0.2481 1
V V12 1 0.5680 0.5701 0.2459 1
V V13 1 0.5717 0.0015 0.7559 1
V V14 1 0.9998 0.4324 0.2481 1
V V15 1 1.0000 0.5667 0.7515 1
P P16 1 0.0874 0.3182 0.8433 1
P P17 1 0.0903 0.7696 0.3421 1
P P18 1 0.2310 0.9132 0.8420 1
P P19 1 0.2328 0.3205 0.3421 1
P P20 1 0.3191 0.2307 0.1582 1
P P21 1 0.3209 0.0879 0.6580 1
P P22 1 0.3332 0.6663 0.1267 1
P P23 1 0.3344 0.6698 0.6266 1
P P24 1 0.6649 0.3340 0.8738 1
P P25 1 0.6672 0.3343 0.3729 1
P P26 1 0.6839 0.9137 0.3420 1
P P27 1 0.6840 0.7691 0.8433 1
P P28 1 0.7680 0.6808 0.6573 1
P P29 1 0.7724 0.0831 0.1538 1
P P30 1 0.9115 0.2309 0.6586 1
P P31 1 0.9118 0.6818 0.1586 1
O O32 1 0.0001 0.2090 0.7503 1
O O33 1 0.0018 0.7927 0.2504 1
O O34 1 0.0021 0.7624 0.4326 1
O O35 1 0.0024 0.7580 0.0684 1
O O36 1 0.0056 0.2462 0.9347 1
O O37 1 0.0836 0.7483 0.8427 1
O O38 1 0.0839 0.3376 0.3410 1
O O39 1 0.0979 0.4793 0.8220 1
O O40 1 0.1006 0.6212 0.3250 1
O O41 1 0.1854 0.5129 0.1670 1
O O42 1 0.1882 0.6769 0.6665 1
O O43 1 0.2082 0.2083 0.2501 1
O O44 1 0.2086 0.0001 0.7500 1
O O45 1 0.2399 0.2392 0.0677 1
O O46 1 0.2407 0.2403 0.4326 1
O O47 1 0.2418 0.9987 0.5674 1
O O48 1 0.2460 0.0035 0.9327 1
O O49 1 0.2547 0.3376 0.8389 1
O O50 1 0.2566 0.9195 0.3403 1
O O51 1 0.3266 0.6703 0.0196 1
O O52 1 0.3267 0.5151 0.6666 1
O O53 1 0.3288 0.8175 0.1699 1
O O54 1 0.3343 0.0797 0.1599 1
O O55 1 0.3373 0.2531 0.6582 1
O O56 1 0.3397 0.6732 0.5189 1
O O57 1 0.3818 0.9027 0.8236 1
O O58 1 0.3832 0.4783 0.3251 1
O O59 1 0.4783 0.0944 0.6774 1
O O60 1 0.4799 0.3762 0.1760 1
O O61 1 0.4810 0.6716 0.1715 1
O O62 1 0.4887 0.8178 0.6698 1
O O63 1 0.5116 0.1832 0.3292 1
O O64 1 0.5118 0.3258 0.8330 1
O O65 1 0.5222 0.9040 0.3225 1
O O66 1 0.5231 0.6199 0.8258 1
O O67 1 0.6184 0.0929 0.1775 1
O O68 1 0.6194 0.5208 0.6750 1
O O69 1 0.6583 0.3254 0.4805 1
O O70 1 0.6593 0.9146 0.8361 1
O O71 1 0.6633 0.3270 0.9809 1
O O72 1 0.6653 0.7487 0.3420 1
O O73 1 0.6666 0.1846 0.8262 1
O O74 1 0.6717 0.4861 0.3333 1
O O75 1 0.7450 0.0807 0.6606 1
O O76 1 0.7460 0.6601 0.1615 1
O O77 1 0.7557 0.0023 0.4340 1
O O78 1 0.7583 0.9933 0.0659 1
O O79 1 0.7590 0.7578 0.5657 1
O O80 1 0.7705 0.7647 0.9292 1
O O81 1 0.7892 0.7932 0.7468 1
O O82 1 0.7945 0.0046 0.2524 1
O O83 1 0.8120 0.3249 0.3335 1
O O84 1 0.8134 0.4854 0.8341 1
O O85 1 0.8993 0.3784 0.6747 1
O O86 1 0.9033 0.5217 0.1765 1
O O87 1 0.9159 0.2524 0.1592 1
O O88 1 0.9171 0.6634 0.6599 1
O O89 1 0.9982 0.2369 0.5677 1
] | 1.069 | 0.038 | 0.3271 | 0.0438 |
MP | UPdO3 | data_[U1Pd1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2102]
_cell_length_b [4.2102]
_cell_length_c [4.2102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [UPdO3]
_chemical_formula_sum '[U1 Pd1 O3]'
_cell_volume [74.6313]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 1 0.5000 0.5000 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.628 | 0.441 | 0.2375 | 0.2721 |
MP | CaLu2(GeO3)4 | data_[Ca4Lu8Ge16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Lu 1.2700 1.7500 1.0010
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [14.1289]
_cell_length_b [14.1636]
_cell_length_c [5.0518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [CaLu2(GeO3)4]
_chemical_formula_sum '[Ca4 Lu8 Ge16 O48]'
_cell_volume [1010.9476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2500 0.2500 0.5000 1
Lu Lu1 4 0.0000 0.0000 0.5000 1
Lu Lu2 4 0.2500 0.0000 0.5000 1
Ge Ge3 16 0.1155 0.1339 0.9978 1
O O4 16 0.1143 0.0560 0.2651 1
O O5 16 0.1985 0.1245 0.7478 1
O O6 8 0.0000 0.1219 0.8290 1
O O7 8 0.1199 0.2500 0.1505 1
] | 3.128 | 0.014 | 0.5582 | 0.0199 |
MP | BaFeO2F | data_[Ba1Fe1O2F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0541]
_cell_length_b [4.0541]
_cell_length_c [4.2179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaFeO2F]
_chemical_formula_sum '[Ba1 Fe1 O2 F1]'
_cell_volume [69.3256]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.5000 0.5000 0.5000 1
O O2 2 0.0000 0.5000 0.5000 1
F F3 1 0.5000 0.5000 0.0000 1
] | 0.446 | 0.129 | 0.1901 | 0.1127 |
MP | Tm2MoO6 | data_[Tm16Mo8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3360]
_cell_length_b [10.9888]
_cell_length_c [5.3290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tm2MoO6]
_chemical_formula_sum '[Tm16 Mo8 O48]'
_cell_volume [908.2086]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 8 0.1668 0.3845 0.8766 1
Tm Tm1 4 0.0000 0.1374 0.7500 1
Tm Tm2 4 0.0000 0.3948 0.2500 1
Mo Mo3 8 0.1543 0.1413 0.4387 1
O O4 8 0.0714 0.2661 0.5807 1
O O5 8 0.0788 0.0295 0.4874 1
O O6 8 0.0909 0.4811 0.0777 1
O O7 8 0.1051 0.2207 0.1230 1
O O8 8 0.2288 0.2046 0.7485 1
O O9 8 0.2383 0.0513 0.3644 1
] | 2.091 | 0.0 | 0.465 | 0.0 |
MP | CsAu3S2 | data_[Cs1Au3S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.4225]
_cell_length_b [6.4225]
_cell_length_c [5.6249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CsAu3S2]
_chemical_formula_sum '[Cs1 Au3 S2]'
_cell_volume [200.9306]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1
Au Au1 3 0.0000 0.5000 0.0000 1
S S2 2 0.3333 0.6667 0.7446 1
] | 2.35 | 0.0 | 0.4914 | 0.0 |
MP | K2HfF6 | data_[K8Hf4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6469]
_cell_length_b [11.6719]
_cell_length_c [6.9657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2HfF6]
_chemical_formula_sum '[K8 Hf4 F24]'
_cell_volume [540.4195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0162 0.3425 0.0025 1
Hf Hf1 4 0.0000 0.0480 0.2500 1
F F2 8 0.0290 0.0972 0.9556 1
F F3 8 0.1886 0.8087 0.7718 1
F F4 8 0.2127 0.4871 0.2783 1
] | 6.469 | 0.0 | 0.7382 | 0.0 |
MP | Tb(CuSe)3 | data_[Tb6Cu18Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.9960]
_cell_length_b [6.9960]
_cell_length_c [19.7970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb(CuSe)3]
_chemical_formula_sum '[Tb6 Cu18 Se18]'
_cell_volume [839.1235]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 6 0.0000 0.0000 0.1664 1
Cu Cu1 18 0.0012 0.6560 0.6240 1
Se Se2 18 0.0010 0.6727 0.4171 1
] | 1.137 | 0.01 | 0.3387 | 0.0152 |
MP | SiO2 | data_[Si12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.0377]
_cell_length_b [7.5826]
_cell_length_c [9.3962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si12 O24]'
_cell_volume [715.1618]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0953 0.2056 0.3707 1
Si Si1 4 0.0951 0.5000 0.1376 1
O O2 8 0.0645 0.3235 0.2306 1
O O3 4 0.0000 0.2708 0.5000 1
O O4 4 0.0647 0.0000 0.3322 1
O O5 4 0.2500 0.2302 0.4206 1
O O6 2 0.0000 0.5000 0.0000 1
O O7 2 0.2500 0.5000 0.0855 1
] | 5.68 | 0.021 | 0.7052 | 0.0275 |
MP | K2LiAlH6 | data_[K8Li4Al4H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8182]
_cell_length_b [7.8182]
_cell_length_c [7.8182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiAlH6]
_chemical_formula_sum '[K8 Li4 Al4 H24]'
_cell_volume [477.8743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
H H3 24 0.0000 0.0000 0.2289 1
] | 2.542 | 0.009 | 0.5094 | 0.014 |
MP | RbLi2V2(BO3)3 | data_[Rb2Li4V4B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.4642]
_cell_length_b [5.1237]
_cell_length_c [13.1201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbLi2V2(BO3)3]
_chemical_formula_sum '[Rb2 Li4 V4 B6 O18]'
_cell_volume [434.4113]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.2054 0.7500 1
Li Li1 4 0.4966 0.1714 0.8643 1
V V2 4 0.2361 0.3202 0.0624 1
B B3 4 0.1988 0.1786 0.4568 1
B B4 2 0.5000 0.3311 0.2500 1
O O5 4 0.0480 0.2983 0.3959 1
O O6 4 0.2416 0.0851 0.9451 1
O O7 4 0.3063 0.3193 0.5316 1
O O8 4 0.4049 0.1807 0.1720 1
O O9 2 0.5000 0.4053 0.7500 1
] | 2.469 | 0.063 | 0.5027 | 0.0651 |
MP | BaMgSi | data_[Ba4Mg4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1824]
_cell_length_b [4.7898]
_cell_length_c [8.6887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaMgSi]
_chemical_formula_sum '[Ba4 Mg4 Si4]'
_cell_volume [340.5260]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0146 0.2500 0.8185 1
Mg Mg1 4 0.1395 0.2500 0.4368 1
Si Si2 4 0.2043 0.7500 0.6071 1
] | 0.126 | 0.05 | 0.0767 | 0.0544 |
MP | KNa7V7CrO20 | data_[K4Na28V28Cr4O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.8920]
_cell_length_b [11.1897]
_cell_length_c [16.5276]
_cell_angle_alpha [70.2332]
_cell_angle_beta [71.1597]
_cell_angle_gamma [89.9749]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KNa7V7CrO20]
_chemical_formula_sum '[K4 Na28 V28 Cr4 O80]'
_cell_volume [1780.6540]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0567 0.3176 0.8870 1
K K1 1 0.3057 0.0482 0.8881 1
K K2 1 0.5556 0.3170 0.8860 1
K K3 1 0.8047 0.0482 0.8876 1
Na Na4 1 0.0537 0.8144 0.8949 1
Na Na5 1 0.0542 0.3177 0.3924 1
Na Na6 1 0.0543 0.8176 0.3923 1
Na Na7 1 0.1961 0.4596 0.1070 1
Na Na8 1 0.1975 0.4620 0.6049 1
Na Na9 1 0.1975 0.9599 0.6061 1
Na Na10 1 0.1984 0.9605 0.1064 1
Na Na11 1 0.3011 0.5384 0.8955 1
Na Na12 1 0.3038 0.0400 0.3924 1
Na Na13 1 0.3041 0.5399 0.3926 1
Na Na14 1 0.4456 0.1823 0.1071 1
Na Na15 1 0.4475 0.6840 0.6063 1
Na Na16 1 0.4477 0.1832 0.6049 1
Na Na17 1 0.4482 0.6830 0.1064 1
Na Na18 1 0.5531 0.8145 0.8954 1
Na Na19 1 0.5541 0.8173 0.3925 1
Na Na20 1 0.5544 0.3178 0.3926 1
Na Na21 1 0.6971 0.9594 0.1072 1
Na Na22 1 0.6976 0.4620 0.6048 1
Na Na23 1 0.6977 0.9600 0.6059 1
Na Na24 1 0.6995 0.4597 0.1058 1
Na Na25 1 0.8032 0.5395 0.8956 1
Na Na26 1 0.8043 0.0402 0.3923 1
Na Na27 1 0.8043 0.5399 0.3924 1
Na Na28 1 0.9476 0.1831 0.6048 1
Na Na29 1 0.9477 0.6840 0.6061 1
Na Na30 1 0.9491 0.6816 0.1065 1
Na Na31 1 0.9505 0.1844 0.1063 1
V V32 1 0.0064 0.9998 0.4996 1
V V33 1 0.0067 0.5007 0.4995 1
V V34 1 0.1033 0.1620 0.2507 1
V V35 1 0.1041 0.6606 0.2497 1
V V36 1 0.1042 0.6640 0.7498 1
V V37 1 0.1109 0.1583 0.7458 1
V V38 1 0.2538 0.7470 0.0027 1
V V39 1 0.2563 0.7504 0.4999 1
V V40 1 0.2567 0.2499 0.4994 1
V V41 1 0.3539 0.8369 0.7496 1
V V42 1 0.3541 0.8382 0.2503 1
V V43 1 0.3543 0.3407 0.2497 1
V V44 1 0.3612 0.3454 0.7452 1
V V45 1 0.5020 0.4994 0.0033 1
V V46 1 0.5061 0.9996 0.5002 1
V V47 1 0.5065 0.5005 0.4998 1
V V48 1 0.6022 0.1620 0.2519 1
V V49 1 0.6037 0.6600 0.2498 1
V V50 1 0.6042 0.6642 0.7496 1
V V51 1 0.6111 0.1584 0.7456 1
V V52 1 0.7504 0.2459 0.0090 1
V V53 1 0.7559 0.7472 0.0034 1
V V54 1 0.7563 0.7504 0.4999 1
V V55 1 0.7569 0.2500 0.4992 1
V V56 1 0.8535 0.8379 0.2504 1
V V57 1 0.8537 0.8365 0.7497 1
V V58 1 0.8547 0.3406 0.2492 1
V V59 1 0.8615 0.3456 0.7450 1
Cr Cr60 1 0.0014 0.9963 0.0049 1
Cr Cr61 1 0.0059 0.4993 0.0023 1
Cr Cr62 1 0.2455 0.2414 0.0064 1
Cr Cr63 1 0.5005 0.9975 0.0049 1
O O64 1 0.0726 0.0451 0.8599 1
O O65 1 0.0815 0.5554 0.8615 1
O O66 1 0.0824 0.0416 0.3588 1
O O67 1 0.0828 0.5421 0.3581 1
O O68 1 0.1190 0.3770 0.5104 1
O O69 1 0.1190 0.8766 0.5110 1
O O70 1 0.1262 0.8583 0.0134 1
O O71 1 0.1307 0.3664 0.0173 1
O O72 1 0.1310 0.1308 0.9968 1
O O73 1 0.1398 0.6354 0.9920 1
O O74 1 0.1437 0.1395 0.4882 1
O O75 1 0.1444 0.6402 0.4881 1
O O76 1 0.1831 0.3110 0.2502 1
O O77 1 0.1832 0.8143 0.7478 1
O O78 1 0.1833 0.8097 0.2496 1
O O79 1 0.1908 0.1495 0.1440 1
O O80 1 0.1911 0.6486 0.1421 1
O O81 1 0.1922 0.6503 0.6423 1
O O82 1 0.1969 0.1443 0.6389 1
O O83 1 0.1997 0.3076 0.7364 1
O O84 1 0.3251 0.3457 0.8579 1
O O85 1 0.3312 0.8366 0.8608 1
O O86 1 0.3327 0.8499 0.3585 1
O O87 1 0.3327 0.3498 0.3585 1
O O88 1 0.3689 0.3624 0.5107 1
O O89 1 0.3690 0.8608 0.0141 1
O O90 1 0.3690 0.8623 0.5110 1
O O91 1 0.3788 0.1317 0.9982 1
O O92 1 0.3810 0.6349 0.9921 1
O O93 1 0.3813 0.3813 0.0133 1
O O94 1 0.3937 0.6224 0.4880 1
O O95 1 0.3942 0.1217 0.4882 1
O O96 1 0.4325 0.1906 0.2502 1
O O97 1 0.4329 0.6888 0.2505 1
O O98 1 0.4330 0.6884 0.7484 1
O O99 1 0.4424 0.9576 0.6421 1
O O100 1 0.4427 0.4597 0.1426 1
O O101 1 0.4440 0.9545 0.1425 1
O O102 1 0.4472 0.4671 0.6384 1
O O103 1 0.4500 0.2048 0.7366 1
O O104 1 0.5747 0.0462 0.8596 1
O O105 1 0.5823 0.0415 0.3591 1
O O106 1 0.5829 0.5420 0.3580 1
O O107 1 0.5833 0.5555 0.8610 1
O O108 1 0.6190 0.3771 0.5103 1
O O109 1 0.6190 0.8766 0.5110 1
O O110 1 0.6272 0.8551 0.0123 1
O O111 1 0.6299 0.3641 0.0145 1
O O112 1 0.6340 0.6271 0.9931 1
O O113 1 0.6345 0.1340 0.9998 1
O O114 1 0.6437 0.1396 0.4881 1
O O115 1 0.6443 0.6401 0.4882 1
O O116 1 0.6826 0.8087 0.2500 1
O O117 1 0.6827 0.3106 0.2504 1
O O118 1 0.6835 0.8146 0.7474 1
O O119 1 0.6904 0.6491 0.1412 1
O O120 1 0.6904 0.1508 0.1442 1
O O121 1 0.6924 0.6503 0.6421 1
O O122 1 0.6970 0.1443 0.6387 1
O O123 1 0.7002 0.3076 0.7360 1
O O124 1 0.8252 0.3446 0.8580 1
O O125 1 0.8291 0.8339 0.8621 1
O O126 1 0.8326 0.8499 0.3584 1
O O127 1 0.8329 0.3502 0.3580 1
O O128 1 0.8678 0.3645 0.0144 1
O O129 1 0.8680 0.8591 0.0140 1
O O130 1 0.8690 0.3625 0.5105 1
O O131 1 0.8691 0.8624 0.5109 1
O O132 1 0.8745 0.1309 0.9990 1
O O133 1 0.8776 0.6326 0.9923 1
O O134 1 0.8937 0.6224 0.4880 1
O O135 1 0.8943 0.1217 0.4882 1
O O136 1 0.9326 0.1906 0.2502 1
O O137 1 0.9329 0.6892 0.2501 1
O O138 1 0.9332 0.6886 0.7481 1
O O139 1 0.9395 0.9549 0.1421 1
O O140 1 0.9410 0.4592 0.1415 1
O O141 1 0.9421 0.9574 0.6425 1
O O142 1 0.9475 0.4672 0.6382 1
O O143 1 0.9499 0.2048 0.7365 1
] | 0.567 | 0.111 | 0.2225 | 0.1005 |
MP | MgSeO5 | data_[Mg4Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1284]
_cell_length_b [7.9224]
_cell_length_c [7.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgSeO5]
_chemical_formula_sum '[Mg4 Se4 O20]'
_cell_volume [411.0368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2500 0.2500 0.0000 1
Se Se1 4 0.0000 0.0862 0.2500 1
O O2 8 0.0164 0.2039 0.0817 1
O O3 8 0.2088 0.0371 0.8351 1
O O4 4 0.0000 0.3325 0.7500 1
] | 0.043 | 0.297 | 0.0335 | 0.2073 |
MP | Li6ScFe5(SiO3)12 | data_[Li6Sc1Fe5Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6189]
_cell_length_b [9.5458]
_cell_length_c [11.0320]
_cell_angle_alpha [77.3517]
_cell_angle_beta [79.0639]
_cell_angle_gamma [77.1323]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6ScFe5(SiO3)12]
_chemical_formula_sum '[Li6 Sc1 Fe5 Si12 O36]'
_cell_volume [655.7192]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2501 0.7510 0.0025 1
Li Li1 1 0.2503 0.0837 0.3331 1
Li Li2 1 0.2522 0.4133 0.6649 1
Li Li3 1 0.7447 0.9205 0.6647 1
Li Li4 1 0.7486 0.2512 0.0001 1
Li Li5 1 0.7492 0.5835 0.3328 1
Sc Sc6 1 0.1022 0.6814 0.7844 1
Fe Fe7 1 0.1023 0.0148 0.1179 1
Fe Fe8 1 0.1033 0.3489 0.4504 1
Fe Fe9 1 0.8953 0.9870 0.8832 1
Fe Fe10 1 0.8963 0.6519 0.5470 1
Fe Fe11 1 0.8969 0.3184 0.2163 1
Si Si12 1 0.2067 0.0028 0.6152 1
Si Si13 1 0.2070 0.6682 0.2810 1
Si Si14 1 0.2082 0.3302 0.9504 1
Si Si15 1 0.3856 0.3821 0.1750 1
Si Si16 1 0.3858 0.7153 0.5056 1
Si Si17 1 0.3866 0.0466 0.8423 1
Si Si18 1 0.6128 0.9515 0.1589 1
Si Si19 1 0.6150 0.2843 0.4917 1
Si Si20 1 0.6171 0.6183 0.8252 1
Si Si21 1 0.7925 0.3328 0.7178 1
Si Si22 1 0.7932 0.6664 0.0537 1
Si Si23 1 0.7933 0.9988 0.3844 1
O O24 1 0.0269 0.9242 0.7155 1
O O25 1 0.0313 0.2485 0.0513 1
O O26 1 0.0322 0.5841 0.3819 1
O O27 1 0.1124 0.8070 0.1809 1
O O28 1 0.1135 0.4674 0.8497 1
O O29 1 0.1177 0.1408 0.5128 1
O O30 1 0.2009 0.9705 0.9400 1
O O31 1 0.2015 0.3045 0.2731 1
O O32 1 0.2044 0.6342 0.6015 1
O O33 1 0.3505 0.8828 0.5317 1
O O34 1 0.3524 0.5518 0.1948 1
O O35 1 0.3547 0.7191 0.3607 1
O O36 1 0.3547 0.3816 0.0308 1
O O37 1 0.3556 0.0498 0.6971 1
O O38 1 0.3569 0.2143 0.8654 1
O O39 1 0.3735 0.0346 0.1490 1
O O40 1 0.3756 0.3670 0.4812 1
O O41 1 0.3786 0.7021 0.8183 1
O O42 1 0.6252 0.2996 0.1854 1
O O43 1 0.6259 0.9632 0.8519 1
O O44 1 0.6260 0.6332 0.5145 1
O O45 1 0.6429 0.7823 0.1385 1
O O46 1 0.6442 0.9510 0.3034 1
O O47 1 0.6452 0.2836 0.6364 1
O O48 1 0.6464 0.4502 0.8026 1
O O49 1 0.6487 0.1148 0.4712 1
O O50 1 0.6547 0.6145 0.9689 1
O O51 1 0.7950 0.6970 0.7235 1
O O52 1 0.7964 0.0296 0.0608 1
O O53 1 0.7989 0.3622 0.3938 1
O O54 1 0.8846 0.1949 0.8197 1
O O55 1 0.8853 0.5270 0.1543 1
O O56 1 0.8870 0.8598 0.4845 1
O O57 1 0.9677 0.7521 0.9556 1
O O58 1 0.9686 0.4155 0.6166 1
O O59 1 0.9689 0.0823 0.2840 1
] | 2.758 | 0.01 | 0.5284 | 0.0152 |
MP | KSi5N7 | data_[K8Si40N56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.7135]
_cell_length_b [21.2816]
_cell_length_c [4.9410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KSi5N7]
_chemical_formula_sum '[K8 Si40 N56]'
_cell_volume [1231.7077]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1475 0.8018 0.4449 1
K K1 4 0.2206 0.0119 0.9392 1
Si Si2 4 0.0059 0.4563 0.4626 1
Si Si3 4 0.0314 0.8913 0.9588 1
Si Si4 4 0.0586 0.9674 0.4597 1
Si Si5 4 0.0799 0.3010 0.9685 1
Si Si6 4 0.1012 0.1528 0.9699 1
Si Si7 4 0.1407 0.2229 0.4678 1
Si Si8 4 0.1551 0.6519 0.2300 1
Si Si9 4 0.1559 0.6518 0.7343 1
Si Si10 4 0.1665 0.4351 0.9499 1
Si Si11 4 0.1962 0.3613 0.4515 1
N N12 4 0.0056 0.9654 0.7994 1
N N13 4 0.0133 0.0997 0.8025 1
N N14 4 0.0534 0.4798 0.7872 1
N N15 4 0.0629 0.1646 0.3036 1
N N16 4 0.0635 0.6787 0.4837 1
N N17 4 0.0950 0.2276 0.8033 1
N N18 4 0.1007 0.6019 0.9849 1
N N19 4 0.1213 0.4242 0.2892 1
N N20 4 0.1339 0.2935 0.2956 1
N N21 4 0.1510 0.3597 0.7924 1
N N22 4 0.1636 0.8645 0.9214 1
N N23 4 0.2015 0.9646 0.4276 1
N N24 4 0.2150 0.7001 0.9825 1
N N25 4 0.2459 0.1319 0.9792 1
] | 3.422 | 0.0 | 0.5797 | 0.0 |
MP | BaCO3 | data_[Ba3C3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.4391]
_cell_length_b [5.4391]
_cell_length_c [10.4130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [BaCO3]
_chemical_formula_sum '[Ba3 C3 O9]'
_cell_volume [266.7833]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.5000 1
C C1 3 0.0000 0.0000 0.0000 1
O O2 9 0.0000 0.7608 0.0000 1
] | 4.141 | 0.049 | 0.6263 | 0.0535 |
MP | K2H3OsN2O7 | data_[K8H12Os4N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2617]
_cell_length_b [16.4781]
_cell_length_c [7.1845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2H3OsN2O7]
_chemical_formula_sum '[K8 H12 Os4 N8 O28]'
_cell_volume [1060.4852]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2959 0.1482 0.6095 1
K K1 4 0.3310 0.5749 0.1243 1
H H2 4 0.0312 0.6484 0.8612 1
H H3 4 0.0960 0.6852 0.2834 1
Os Os4 4 0.1646 0.0235 0.0594 1
H H5 4 0.3946 0.7322 0.9232 1
N N6 4 0.2837 0.1410 0.0981 1
N N7 4 0.3712 0.5460 0.6405 1
O O8 4 0.0356 0.5734 0.5164 1
O O9 4 0.1923 0.0305 0.3116 1
O O10 4 0.2041 0.0277 0.8303 1
O O11 4 0.2517 0.1914 0.9624 1
O O12 4 0.3735 0.1620 0.2532 1
O O13 4 0.4099 0.5896 0.5192 1
O O14 4 0.4490 0.5489 0.8137 1
] | 1.232 | 0.769 | 0.3542 | 0.3886 |
MP | Rb2Sb4O11 | data_[Rb8Sb16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8555]
_cell_length_b [7.7084]
_cell_length_c [7.3418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Sb4O11]
_chemical_formula_sum '[Rb8 Sb16 O44]'
_cell_volume [1118.5582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0081 0.5000 0.2547 1
Rb Rb1 4 0.2346 0.5000 0.0060 1
Sb Sb2 8 0.1744 0.2568 0.4367 1
Sb Sb3 4 0.0716 0.0000 0.0982 1
Sb Sb4 4 0.0759 0.0000 0.6172 1
O O5 8 0.0889 0.2544 0.5708 1
O O6 8 0.1287 0.1984 0.1895 1
O O7 8 0.2368 0.2872 0.6668 1
O O8 4 0.0000 0.1709 0.0000 1
O O9 4 0.0233 0.0000 0.3458 1
O O10 4 0.1176 0.0000 0.8686 1
O O11 4 0.1600 0.5000 0.3582 1
O O12 4 0.1665 0.0000 0.5100 1
] | 1.833 | 0.0 | 0.4361 | 0.0 |
MP | YBrO | data_[Y6Br6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8663]
_cell_length_b [3.8663]
_cell_length_c [30.3087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YBrO]
_chemical_formula_sum '[Y6 Br6 O6]'
_cell_volume [392.3576]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.0000 0.0000 0.2861 1
Br Br1 6 0.0000 0.0000 0.1112 1
O O2 6 0.0000 0.0000 0.3618 1
] | 3.635 | 0.012 | 0.5944 | 0.0176 |
MP | Rb2TeCl6 | data_[Rb8Te4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5178]
_cell_length_b [10.5178]
_cell_length_c [10.5178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2TeCl6]
_chemical_formula_sum '[Rb8 Te4 Cl24]'
_cell_volume [1163.5276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2439 1
] | 2.64 | 0.0 | 0.5182 | 0.0 |
MP | LiCrPO4 | data_[Li4Cr4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.9886]
_cell_length_b [4.9880]
_cell_length_c [7.2422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li4 Cr4 P4 O16]'
_cell_volume [360.8285]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1532 0.1977 0.2862 1
Cr Cr1 4 0.1424 0.2141 0.7858 1
P P2 4 0.0940 0.6899 0.5368 1
O O3 4 0.0586 0.2439 0.0431 1
O O4 4 0.1202 0.3815 0.5265 1
O O5 4 0.1548 0.8193 0.3607 1
O O6 4 0.1567 0.7943 0.7190 1
] | 1.858 | 0.063 | 0.439 | 0.0651 |
MP | Li2VCr2O6 | data_[Li8V4Cr8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.9702]
_cell_length_b [5.0951]
_cell_length_c [10.2171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2VCr2O6]
_chemical_formula_sum '[Li8 V4 Cr8 O24]'
_cell_volume [466.9645]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.1010 0.7500 1
V V1 4 0.0000 0.0000 0.0000 1
Cr Cr2 8 0.1664 0.0000 0.5000 1
O O3 16 0.1705 0.1609 0.1064 1
O O4 8 0.0000 0.1861 0.4034 1
] | 1.806 | 0.077 | 0.4329 | 0.076 |
MP | SmHO2 | data_[Sm2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.4298]
_cell_length_b [3.7914]
_cell_length_c [6.2235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SmHO2]
_chemical_formula_sum '[Sm2 H2 O4]'
_cell_volume [98.2313]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.3391 0.7500 0.1902 1
H H1 2 0.0202 0.2500 0.3969 1
O O2 2 0.2343 0.2500 0.9515 1
O O3 2 0.2508 0.2500 0.4307 1
] | 3.902 | 0.0 | 0.6117 | 0.0 |
MP | Pb3C6(N3O4)2 | data_[Pb12C24N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.0325]
_cell_length_b [7.0349]
_cell_length_c [11.9975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Pb3C6(N3O4)2]
_chemical_formula_sum '[Pb12 C24 N24 O32]'
_cell_volume [1171.6645]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.2293 0.3121 0.2100 1
Pb Pb1 4 0.2985 0.2645 0.5725 1
Pb Pb2 4 0.3775 0.3236 0.9366 1
C C3 4 0.0356 0.3532 0.1735 1
C C4 4 0.0700 0.1251 0.4707 1
C C5 4 0.1110 0.4837 0.8729 1
C C6 4 0.1572 0.0105 0.8780 1
C C7 4 0.4465 0.0173 0.7639 1
C C8 4 0.4909 0.4562 0.2734 1
N N9 4 0.0253 0.4466 0.8644 1
N N10 4 0.0760 0.0841 0.7812 1
N N11 4 0.1167 0.4231 0.2778 1
N N12 4 0.1567 0.0894 0.4782 1
N N13 4 0.4483 0.1135 0.6643 1
N N14 4 0.4876 0.4459 0.8689 1
O O15 4 0.0454 0.2568 0.0917 1
O O16 4 0.0625 0.2262 0.5524 1
O O17 4 0.1901 0.4393 0.9768 1
O O18 4 0.2387 0.9829 0.3831 1
O O19 4 0.2763 0.3814 0.7215 1
O O20 4 0.3278 0.3738 0.4275 1
O O21 4 0.3628 0.0123 0.7550 1
O O22 4 0.4108 0.4103 0.1722 1
] | 0.098 | 0.261 | 0.0634 | 0.1891 |
MP | K3CoPCO7 | data_[K6Co2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6557]
_cell_length_b [6.9464]
_cell_length_c [9.5915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3CoPCO7]
_chemical_formula_sum '[K6 Co2 P2 C2 O14]'
_cell_volume [376.8226]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2439 0.5114 0.7101 1
K K1 2 0.2553 0.2500 0.0710 1
Co Co2 2 0.2598 0.7500 0.3512 1
P P3 2 0.2352 0.2500 0.4207 1
C C4 2 0.2439 0.7500 0.0839 1
O O5 4 0.2569 0.0677 0.3261 1
O O6 2 0.0142 0.7500 0.5097 1
O O7 2 0.0493 0.7500 0.1583 1
O O8 2 0.2407 0.7500 0.9487 1
O O9 2 0.4270 0.2500 0.5350 1
O O10 2 0.4433 0.7500 0.1535 1
] | 2.603 | 0.003 | 0.5149 | 0.0058 |
MP | FeAsO4 | data_[Fe4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1291]
_cell_length_b [8.2773]
_cell_length_c [8.0864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeAsO4]
_chemical_formula_sum '[Fe4 As4 O16]'
_cell_volume [316.5764]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.4088 0.0408 0.6742 1
As As1 4 0.1547 0.7029 0.4282 1
O O2 4 0.1775 0.6037 0.2493 1
O O3 4 0.1873 0.2349 0.6306 1
O O4 4 0.2665 0.5780 0.6104 1
O O5 4 0.3703 0.6250 0.9777 1
] | 1.558 | 0.0 | 0.4015 | 0.0 |
MP | Rb2V2Si8O21 | data_[Rb4V4Si16O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [11.2509]
_cell_length_b [10.4377]
_cell_length_c [8.8634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Rb2V2Si8O21]
_chemical_formula_sum '[Rb4 V4 Si16 O42]'
_cell_volume [1040.8599]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.1102 0.5617 1
Rb Rb1 2 0.5000 0.3948 0.3379 1
V V2 2 0.0000 0.2411 0.1245 1
V V3 2 0.0000 0.4598 0.5459 1
Si Si4 4 0.2558 0.3795 0.0321 1
Si Si5 4 0.2579 0.1334 0.2102 1
Si Si6 4 0.2611 0.3615 0.6736 1
Si Si7 4 0.3633 0.1015 0.5377 1
O O8 4 0.1140 0.3878 0.0666 1
O O9 4 0.1214 0.1580 0.2520 1
O O10 4 0.1237 0.3483 0.6321 1
O O11 4 0.2719 0.0030 0.1072 1
O O12 4 0.2901 0.3728 0.8543 1
O O13 4 0.3158 0.2563 0.1174 1
O O14 4 0.3235 0.4913 0.5975 1
O O15 4 0.3426 0.2426 0.6113 1
O O16 4 0.3448 0.1145 0.3568 1
O O17 2 0.0000 0.1548 0.9698 1
O O18 2 0.0000 0.4253 0.3643 1
O O19 2 0.5000 0.0578 0.5696 1
] | 2.913 | 0.0 | 0.5413 | 0.0 |
MP | HfMgHg2 | data_[Hf2Mg2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.5837]
_cell_length_b [11.9136]
_cell_length_c [16.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfMgHg2]
_chemical_formula_sum '[Hf2 Mg2 Hg4]'
_cell_volume [2324.7740]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.2496 0.5000 0.5000 1
] | 0.404 | 1.856 | 0.1778 | 0.6329 |
MP | Cs2RbGaF6 | data_[Cs8Rb4Ga4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.3298]
_cell_length_b [9.3298]
_cell_length_c [9.3298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbGaF6]
_chemical_formula_sum '[Cs8 Rb4 Ga4 F24]'
_cell_volume [812.1114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2078 1
] | 5.941 | 0.0 | 0.7166 | 0.0 |
MP | Li3TiFe3O8 | data_[Li9Ti3Fe9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9761]
_cell_length_b [5.9761]
_cell_length_c [14.7894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3TiFe3O8]
_chemical_formula_sum '[Li9 Ti3 Fe9 O24]'
_cell_volume [457.4212]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Ti Ti1 3 -0.0000 -0.0000 0.0000 1
Fe Fe2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0132 0.5066 0.7393 1
O O4 6 0.0000 0.0000 0.2587 1
] | 1.866 | 0.055 | 0.4399 | 0.0585 |
MP | K4CoP6O25 | data_[K16Co4P24O100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [8.8389]
_cell_length_b [23.0785]
_cell_length_c [11.8816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [K4CoP6O25]
_chemical_formula_sum '[K16 Co4 P24 O100]'
_cell_volume [2423.7073]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.1122 0.6103 1
K K1 8 0.2500 0.2500 0.0293 1
Co Co2 4 0.0000 0.0000 0.0008 1
P P3 16 0.1685 0.1289 0.3205 1
P P4 8 0.0000 0.2349 0.2715 1
O O5 16 0.1425 0.1896 0.2543 1
O O6 16 0.2126 0.1394 0.4411 1
O O7 16 0.2307 0.0914 0.7500 1
O O8 8 0.0000 0.0774 0.0076 1
O O9 8 0.0000 0.1008 0.3207 1
O O10 8 0.0000 0.2262 0.6710 1
O O11 8 0.0000 0.2422 0.8889 1
O O12 8 0.1566 0.0000 0.9077 1
O O13 8 0.1585 0.0000 0.0956 1
O O14 4 0.0000 0.0000 0.5180 1
] | 0.062 | 0.296 | 0.0446 | 0.2068 |
MP | Ga2Te5 | data_[Ga4Te10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.2050]
_cell_length_b [8.2050]
_cell_length_c [6.9719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ga2Te5]
_chemical_formula_sum '[Ga4 Te10]'
_cell_volume [469.3681]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.5000 0.2500 1
Te Te1 8 0.1738 0.6779 0.5000 1
Te Te2 2 0.0000 0.0000 0.0000 1
] | 0.723 | 0.0 | 0.2594 | 0.0 |
MP | P2Pb2O7 | data_[P8Pb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0887]
_cell_length_b [7.1611]
_cell_length_c [12.9749]
_cell_angle_alpha [95.9498]
_cell_angle_beta [90.6964]
_cell_angle_gamma [90.6089]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2Pb2O7]
_chemical_formula_sum '[P8 Pb8 O28]'
_cell_volume [654.9947]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.1689 0.6981 0.0878 1
P P1 2 0.1813 0.3054 0.4079 1
P P2 2 0.2331 0.1124 0.5995 1
P P3 2 0.4109 0.7132 0.9003 1
Pb Pb4 2 0.0926 0.1931 0.1424 1
Pb Pb5 2 0.2476 0.8111 0.3541 1
Pb Pb6 2 0.3253 0.2133 0.8592 1
Pb Pb7 2 0.3524 0.6228 0.6316 1
O O8 2 0.0037 0.3592 0.3519 1
O O9 2 0.0077 0.8164 0.0466 1
O O10 2 0.0920 0.0954 0.6866 1
O O11 2 0.0941 0.5305 0.1380 1
O O12 2 0.1128 0.2191 0.5138 1
O O13 2 0.2841 0.8627 0.8587 1
O O14 2 0.2903 0.6135 0.9875 1
O O15 2 0.2968 0.9250 0.5439 1
O O16 2 0.2983 0.1544 0.3443 1
O O17 2 0.3056 0.8265 0.1577 1
O O18 2 0.3102 0.4765 0.4441 1
O O19 2 0.3988 0.2438 0.6384 1
O O20 2 0.4074 0.2050 0.0460 1
O O21 2 0.4459 0.5496 0.8177 1
] | 3.775 | 0.0 | 0.6036 | 0.0 |
MP | Nb2Co(P2O7)3 | data_[Nb4Co2P12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6335]
_cell_length_b [8.0786]
_cell_length_c [16.9572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb2Co(P2O7)3]
_chemical_formula_sum '[Nb4 Co2 P12 O42]'
_cell_volume [839.7705]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.2972 0.5214 0.3333 1
Co Co1 2 0.0000 0.0000 0.5000 1
P P2 4 0.1792 0.1033 0.3391 1
P P3 4 0.2036 0.6157 0.5167 1
P P4 4 0.4489 0.1070 0.6656 1
O O5 4 0.0031 0.0735 0.2477 1
O O6 4 0.1403 0.0079 0.4065 1
O O7 4 0.1678 0.7178 0.0458 1
O O8 4 0.2040 0.2065 0.8528 1
O O9 4 0.2337 0.6101 0.4301 1
O O10 4 0.2692 0.1302 0.5811 1
O O11 4 0.3726 0.0738 0.7399 1
O O12 4 0.3913 0.7437 0.3089 1
O O13 4 0.3987 0.5242 0.5841 1
O O14 4 0.4045 0.0534 0.3306 1
O O15 2 0.0000 0.0000 0.0000 1
] | 1.461 | 0.01 | 0.3882 | 0.0152 |
MP | RbSn2(PO4)3 | data_[Rb6Sn12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.4566]
_cell_length_b [8.4566]
_cell_length_c [24.3699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [RbSn2(PO4)3]
_chemical_formula_sum '[Rb6 Sn12 P18 O72]'
_cell_volume [1509.3079]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 -0.0000 0.0000 0.5000 1
Rb Rb1 3 0.0000 0.0000 0.0000 1
Sn Sn2 6 0.0000 0.0000 0.1554 1
Sn Sn3 6 0.0000 0.0000 0.3502 1
P P4 18 0.0013 0.2887 0.7505 1
O O5 18 0.0254 0.8242 0.5957 1
O O6 18 0.0412 0.2180 0.6968 1
O O7 18 0.0713 0.8535 0.8970 1
O O8 18 0.0882 0.8576 0.2037 1
] | 3.346 | 0.0 | 0.5743 | 0.0 |
MP | PrBi2ClO4 | data_[Pr1Bi2Cl1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9728]
_cell_length_b [3.9728]
_cell_length_c [9.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrBi2ClO4]
_chemical_formula_sum '[Pr1 Bi2 Cl1 O4]'
_cell_volume [144.6075]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2825 1
Cl Cl2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1632 1
] | 1.124 | 0.0 | 0.3366 | 0.0 |
MP | LiAl(SiO3)2 | data_[Li4Al4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6210]
_cell_length_b [8.4727]
_cell_length_c [5.2750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiAl(SiO3)2]
_chemical_formula_sum '[Li4 Al4 Si8 O24]'
_cell_volume [402.4542]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2705 0.7500 1
Al Al1 4 0.0000 0.0945 0.2500 1
Si Si2 8 0.2067 0.4066 0.2420 1
O O3 8 0.1091 0.0830 0.6410 1
O O4 8 0.1341 0.2338 0.2001 1
O O5 8 0.1450 0.4824 0.9352 1
] | 5.368 | 0.035 | 0.691 | 0.0411 |
MP | RbGa3S5 | data_[Rb4Ga12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2611]
_cell_length_b [12.9212]
_cell_length_c [10.5226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbGa3S5]
_chemical_formula_sum '[Rb4 Ga12 S20]'
_cell_volume [960.2801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1658 0.1130 0.9017 1
Ga Ga1 4 0.2024 0.0797 0.4009 1
Ga Ga2 4 0.2893 0.6632 0.1240 1
Ga Ga3 4 0.4400 0.6027 0.8044 1
S S4 4 0.0647 0.6348 0.2397 1
S S5 4 0.1901 0.6022 0.9101 1
S S6 4 0.2812 0.1681 0.5892 1
S S7 4 0.3452 0.6647 0.5984 1
S S8 4 0.4293 0.0791 0.2688 1
] | 2.864 | 0.0 | 0.5373 | 0.0 |
MP | GeO2 | data_[Ge4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.3746]
_cell_length_b [5.4090]
_cell_length_c [4.8394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [GeO2]
_chemical_formula_sum '[Ge4 O8]'
_cell_volume [114.5102]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.0000 0.1584 0.2500 1
O O1 8 0.2320 0.1125 0.9215 1
] | 1.523 | 0.036 | 0.3968 | 0.042 |
MP | Ba2DyInTe5 | data_[Ba8Dy4In4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5905]
_cell_length_b [20.4972]
_cell_length_c [14.3994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2DyInTe5]
_chemical_formula_sum '[Ba8 Dy4 In4 Te20]'
_cell_volume [1354.8673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1193 0.1820 1
Ba Ba1 4 0.0000 0.1305 0.8158 1
Dy Dy2 4 0.0000 0.2095 0.5183 1
In In3 4 0.0000 0.4437 0.9344 1
Te Te4 4 0.0000 0.0499 0.5514 1
Te Te5 4 0.0000 0.2921 0.1605 1
Te Te6 4 0.0000 0.3100 0.8661 1
Te Te7 4 0.0000 0.3556 0.5012 1
Te Te8 4 0.0000 0.4959 0.2621 1
] | 0.707 | 0.011 | 0.2559 | 0.0164 |
MP | Sm3Ga2 | data_[Sm48Ga32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.8689]
_cell_length_b [11.8689]
_cell_length_c [15.2774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Sm3Ga2]
_chemical_formula_sum '[Sm48 Ga32]'
_cell_volume [2152.1520]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 32 0.0674 0.2026 0.1360 1
Sm Sm1 8 0.0000 0.5000 0.1483 1
Sm Sm2 8 0.1683 0.3317 0.5000 1
Ga Ga3 16 0.1782 0.3218 0.2987 1
Ga Ga4 8 0.1158 0.3842 0.0000 1
Ga Ga5 4 0.0000 0.0000 0.0000 1
Ga Ga6 4 0.0000 0.0000 0.2500 1
] | 0.016 | 0.0 | 0.0153 | 0.0 |
MP | Be(GaO2)2 | data_[Be6Ga12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [7.8297]
_cell_length_b [7.8297]
_cell_length_c [9.0201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Be(GaO2)2]
_chemical_formula_sum '[Be6 Ga12 O24]'
_cell_volume [478.8853]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 3 0.1694 0.3928 0.2449 1
Be Be1 3 0.3951 0.2271 0.0870 1
Ga Ga2 3 0.1615 0.4195 0.5809 1
Ga Ga3 3 0.1782 0.4055 0.9266 1
Ga Ga4 3 0.4088 0.2491 0.4061 1
Ga Ga5 3 0.4132 0.2318 0.7523 1
O O6 3 0.0189 0.3250 0.7560 1
O O7 3 0.0239 0.3326 0.0966 1
O O8 3 0.0410 0.3207 0.4004 1
O O9 3 0.3107 0.6374 0.2487 1
O O10 3 0.3255 0.2793 0.9297 1
O O11 3 0.3264 0.3077 0.2317 1
O O12 3 0.3428 0.3251 0.5855 1
O O13 3 0.6388 0.3205 0.0859 1
] | 2.89 | 0.0 | 0.5394 | 0.0 |
MP | ZnS | data_[Zn40S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8533]
_cell_length_b [3.8533]
_cell_length_c [125.9102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn40 S40]'
_cell_volume [1619.0126]
_cell_formula_units_Z [40]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.0000 0.0000 0.0750 1
Zn Zn2 1 0.0000 0.0000 0.1500 1
Zn Zn3 1 0.0000 0.0000 0.2250 1
Zn Zn4 1 0.0000 0.0000 0.2750 1
Zn Zn5 1 0.0000 0.0000 0.3500 1
Zn Zn6 1 0.0000 0.0000 0.4250 1
Zn Zn7 1 0.0000 0.0000 0.5000 1
Zn Zn8 1 0.0000 0.0000 0.5500 1
Zn Zn9 1 0.0000 0.0000 0.6250 1
Zn Zn10 1 0.0000 0.0000 0.7000 1
Zn Zn11 1 0.0000 0.0000 0.7750 1
Zn Zn12 1 0.0000 0.0000 0.8250 1
Zn Zn13 1 0.0000 0.0000 0.9000 1
Zn Zn14 1 0.0000 0.0000 0.9500 1
Zn Zn15 1 0.3333 0.6667 0.0250 1
Zn Zn16 1 0.3333 0.6667 0.1000 1
Zn Zn17 1 0.3333 0.6667 0.1750 1
Zn Zn18 1 0.3333 0.6667 0.2500 1
Zn Zn19 1 0.3333 0.6667 0.3250 1
Zn Zn20 1 0.3333 0.6667 0.4000 1
Zn Zn21 1 0.3333 0.6667 0.4750 1
Zn Zn22 1 0.3333 0.6667 0.5750 1
Zn Zn23 1 0.3333 0.6667 0.6500 1
Zn Zn24 1 0.3333 0.6667 0.7500 1
Zn Zn25 1 0.3333 0.6667 0.8500 1
Zn Zn26 1 0.3333 0.6667 0.9250 1
Zn Zn27 1 0.6667 0.3333 0.0500 1
Zn Zn28 1 0.6667 0.3333 0.1250 1
Zn Zn29 1 0.6667 0.3333 0.2000 1
Zn Zn30 1 0.6667 0.3333 0.3000 1
Zn Zn31 1 0.6667 0.3333 0.3750 1
Zn Zn32 1 0.6667 0.3333 0.4500 1
Zn Zn33 1 0.6667 0.3333 0.5250 1
Zn Zn34 1 0.6667 0.3333 0.6000 1
Zn Zn35 1 0.6667 0.3333 0.6750 1
Zn Zn36 1 0.6667 0.3333 0.7250 1
Zn Zn37 1 0.6667 0.3333 0.8000 1
Zn Zn38 1 0.6667 0.3333 0.8750 1
Zn Zn39 1 0.6667 0.3333 0.9750 1
S S40 1 0.0000 0.0000 0.0187 1
S S41 1 0.0000 0.0000 0.0938 1
S S42 1 0.0000 0.0000 0.1688 1
S S43 1 0.0000 0.0000 0.2437 1
S S44 1 0.0000 0.0000 0.2937 1
S S45 1 0.0000 0.0000 0.3688 1
S S46 1 0.0000 0.0000 0.4438 1
S S47 1 0.0000 0.0000 0.5187 1
S S48 1 0.0000 0.0000 0.5687 1
S S49 1 0.0000 0.0000 0.6438 1
S S50 1 0.0000 0.0000 0.7188 1
S S51 1 0.0000 0.0000 0.7937 1
S S52 1 0.0000 0.0000 0.8437 1
S S53 1 0.0000 0.0000 0.9187 1
S S54 1 0.0000 0.0000 0.9687 1
S S55 1 0.3333 0.6667 0.0437 1
S S56 1 0.3333 0.6667 0.1188 1
S S57 1 0.3333 0.6667 0.1938 1
S S58 1 0.3333 0.6667 0.2688 1
S S59 1 0.3333 0.6667 0.3438 1
S S60 1 0.3333 0.6667 0.4188 1
S S61 1 0.3333 0.6667 0.4938 1
S S62 1 0.3333 0.6667 0.5938 1
S S63 1 0.3333 0.6667 0.6688 1
S S64 1 0.3333 0.6667 0.7688 1
S S65 1 0.3333 0.6667 0.8688 1
S S66 1 0.3333 0.6667 0.9438 1
S S67 1 0.6667 0.3333 0.0688 1
S S68 1 0.6667 0.3333 0.1438 1
S S69 1 0.6667 0.3333 0.2188 1
S S70 1 0.6667 0.3333 0.3187 1
S S71 1 0.6667 0.3333 0.3938 1
S S72 1 0.6667 0.3333 0.4688 1
S S73 1 0.6667 0.3333 0.5438 1
S S74 1 0.6667 0.3333 0.6188 1
S S75 1 0.6667 0.3333 0.6937 1
S S76 1 0.6667 0.3333 0.7437 1
S S77 1 0.6667 0.3333 0.8188 1
S S78 1 0.6667 0.3333 0.8938 1
S S79 1 0.6667 0.3333 0.9938 1
] | 1.889 | 0.001 | 0.4426 | 0.0024 |
MP | Li2NiBO4 | data_[Li8Ni4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [6.9024]
_cell_length_b [7.1380]
_cell_length_c [6.1576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Li2NiBO4]
_chemical_formula_sum '[Li8 Ni4 B4 O16]'
_cell_volume [303.3846]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1924 0.7500 1
Li Li1 4 0.1795 0.5000 0.0000 1
Ni Ni2 4 0.0000 0.1888 0.2500 1
B B3 4 0.1849 0.5000 0.5000 1
O O4 8 0.0525 0.3320 0.4900 1
O O5 8 0.1972 0.0087 0.2008 1
] | 1.369 | 0.09 | 0.375 | 0.0857 |
MP | Rb2Mg2(WO4)3 | data_[Rb8Mg8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [11.0599]
_cell_length_b [11.0599]
_cell_length_c [11.0599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Mg2(WO4)3]
_chemical_formula_sum '[Rb8 Mg8 W12 O48]'
_cell_volume [1352.8601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0707 0.4293 0.5707 1
Rb Rb1 4 0.2042 0.7958 0.2958 1
Mg Mg2 4 0.0874 0.5874 0.9126 1
Mg Mg3 4 0.1363 0.1363 0.1363 1
W W4 12 0.0507 0.7762 0.6271 1
O O5 12 0.0024 0.4297 0.8534 1
O O6 12 0.0156 0.5392 0.3041 1
O O7 12 0.0288 0.6978 0.7695 1
O O8 12 0.0779 0.2927 0.2294 1
] | 4.356 | 0.03 | 0.6388 | 0.0364 |
MP | Cs2Al2P2O9 | data_[Cs2Al2P2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9881]
_cell_length_b [7.2197]
_cell_length_c [8.2404]
_cell_angle_alpha [96.7684]
_cell_angle_beta [106.9581]
_cell_angle_gamma [108.5989]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2Al2P2O9]
_chemical_formula_sum '[Cs2 Al2 P2 O9]'
_cell_volume [261.6511]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2283 0.7955 0.6495 1
Al Al1 2 0.1481 0.2349 0.9672 1
P P2 2 0.3887 0.6499 0.2256 1
O O3 2 0.0974 0.7002 0.1999 1
O O4 2 0.2811 0.4153 0.1688 1
O O5 2 0.4002 0.2677 0.5881 1
O O6 2 0.4704 0.2571 0.9074 1
O O7 1 0.0000 0.0000 0.0000 1
] | 4.9 | 0.0 | 0.6681 | 0.0 |
MP | LiVPCO7 | data_[Li2V2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2145]
_cell_length_b [6.3985]
_cell_length_c [8.3695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiVPCO7]
_chemical_formula_sum '[Li2 V2 P2 C2 O14]'
_cell_volume [277.7853]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3102 0.2500 0.9001 1
V V1 2 0.2887 0.7500 0.6770 1
P P2 2 0.2473 0.2500 0.5769 1
C C3 2 0.1514 0.7500 0.9489 1
O O4 4 0.3062 0.0611 0.6904 1
O O5 2 0.0038 0.7500 0.8096 1
O O6 2 0.0348 0.7500 0.4962 1
O O7 2 0.0654 0.7500 0.0814 1
O O8 2 0.3996 0.7500 0.9230 1
O O9 2 0.4229 0.2500 0.4382 1
] | 1.53 | 0.043 | 0.3977 | 0.0483 |
MP | CS4N2(OF)3 | data_[C4S16N8O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7273]
_cell_length_b [10.9834]
_cell_length_c [12.3688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CS4N2(OF)3]
_chemical_formula_sum '[C4 S16 N8 O12 F12]'
_cell_volume [845.7030]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.2092 0.5137 0.2706 1
S S1 4 0.0689 0.1342 0.7290 1
S S2 4 0.2150 0.6285 0.6574 1
S S3 4 0.3860 0.0981 0.5492 1
S S4 4 0.4356 0.0750 0.3388 1
N N5 4 0.2312 0.0143 0.1799 1
N N6 4 0.4344 0.6832 0.8078 1
O O7 4 0.1233 0.2094 0.6632 1
O O8 4 0.1563 0.1733 0.8761 1
O O9 4 0.1589 0.5968 0.8775 1
F F10 4 0.1216 0.5711 0.1404 1
F F11 4 0.1946 0.5899 0.3494 1
F F12 4 0.4199 0.0058 0.8526 1
] | 1.382 | 0.306 | 0.3769 | 0.2117 |
MP | MnNi(BiO3)2 | data_[Mn4Ni4Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5622]
_cell_length_b [5.4843]
_cell_length_c [9.7265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnNi(BiO3)2]
_chemical_formula_sum '[Mn4 Ni4 Bi8 O24]'
_cell_volume [485.7297]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2500 0.2500 0.0000 1
Ni Ni1 4 0.0000 0.2365 0.2500 1
Bi Bi2 8 0.1352 0.2294 0.6225 1
O O3 8 0.0884 0.1919 0.0798 1
O O4 8 0.1550 0.0367 0.8400 1
O O5 8 0.1587 0.4622 0.3876 1
] | 0.854 | 0.023 | 0.287 | 0.0295 |
MP | K7NbAs4 | data_[K14Nb2As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.3727]
_cell_length_b [9.2607]
_cell_length_c [8.4165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K7NbAs4]
_chemical_formula_sum '[K14 Nb2 As8]'
_cell_volume [808.4760]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2119 0.5343 0.3719 1
K K1 4 0.2171 0.1664 0.2087 1
K K2 2 0.0000 0.0333 0.8765 1
K K3 2 0.0000 0.3385 0.6614 1
K K4 2 0.0000 0.8930 0.3901 1
Nb Nb5 2 0.0000 0.6734 0.9985 1
As As6 4 0.2024 0.8068 0.0937 1
As As7 2 0.0000 0.4097 0.0776 1
As As8 2 0.0000 0.6821 0.7001 1
] | 1.129 | 0.0 | 0.3374 | 0.0 |
MP | Li2VFe3O8 | data_[Li4V2Fe6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9661]
_cell_length_b [5.9661]
_cell_length_c [9.5122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2VFe3O8]
_chemical_formula_sum '[Li4 V2 Fe6 O16]'
_cell_volume [293.2175]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.4905 1
Li Li1 2 0.3333 0.6667 0.9035 1
V V2 2 0.3333 0.6667 0.4959 1
Fe Fe3 6 0.1731 0.8269 0.2175 1
O O4 6 0.0451 0.5226 0.3481 1
O O5 6 0.1745 0.3491 0.5868 1
O O6 2 0.0000 0.0000 0.2997 1
O O7 2 0.3333 0.6667 0.1039 1
] | 1.476 | 0.096 | 0.3903 | 0.09 |
MP | Li4VO3F2 | data_[Li16V4O12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0671]
_cell_length_b [5.9360]
_cell_length_c [7.9863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4VO3F2]
_chemical_formula_sum '[Li16 V4 O12 F8]'
_cell_volume [423.4441]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0884 0.3423 0.9418 1
Li Li1 8 0.1986 0.1721 0.6346 1
V V2 4 0.0000 0.1610 0.2500 1
O O3 8 0.0934 0.3277 0.4298 1
O O4 4 0.0000 0.1374 0.7500 1
F F5 8 0.1946 0.1693 0.1492 1
] | 1.677 | 0.094 | 0.417 | 0.0886 |
MP | Ba2Cu7(AsO4)6 | data_[Ba2Cu7As6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3141]
_cell_length_b [8.5829]
_cell_length_c [11.5788]
_cell_angle_alpha [89.5035]
_cell_angle_beta [89.1180]
_cell_angle_gamma [85.9402]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2Cu7(AsO4)6]
_chemical_formula_sum '[Ba2 Cu7 As6 O24]'
_cell_volume [526.7180]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0027 0.4490 0.1748 1
Cu Cu1 2 0.4589 0.0813 0.1826 1
Cu Cu2 2 0.4758 0.7291 0.3332 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
Cu Cu4 1 0.0000 0.5000 0.5000 1
Cu Cu5 1 0.5000 0.0000 0.5000 1
As As6 2 0.0234 0.0749 0.7223 1
As As7 2 0.4613 0.7385 0.0558 1
As As8 2 0.4761 0.6613 0.6103 1
O O9 2 0.1204 0.7370 0.2793 1
O O10 2 0.1782 0.0129 0.8514 1
O O11 2 0.1918 0.0572 0.3112 1
O O12 2 0.2070 0.3947 0.3847 1
O O13 2 0.2355 0.6215 0.0153 1
O O14 2 0.2782 0.0924 0.6268 1
O O15 2 0.3012 0.4972 0.6015 1
O O16 2 0.3083 0.9253 0.0854 1
O O17 2 0.3132 0.2415 0.0491 1
O O18 2 0.3840 0.7874 0.4963 1
O O19 2 0.3937 0.7428 0.7412 1
O O20 2 0.3967 0.3302 0.8174 1
] | 0.24 | 0.014 | 0.1235 | 0.0199 |
MP | Zn2BiPO6 | data_[Zn8Bi4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1444]
_cell_length_b [5.3404]
_cell_length_c [7.9225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn2BiPO6]
_chemical_formula_sum '[Zn8 Bi4 P4 O24]'
_cell_volume [513.8154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0920 0.7500 0.2992 1
Zn Zn1 4 0.1036 0.7500 0.6949 1
Bi Bi2 4 0.0981 0.2500 0.0155 1
P P3 4 0.1988 0.2500 0.4751 1
O O4 8 0.0069 0.5017 0.8273 1
O O5 8 0.1269 0.0068 0.4940 1
O O6 4 0.2083 0.7500 0.1069 1
O O7 4 0.2444 0.2500 0.2923 1
] | 2.808 | 0.034 | 0.5326 | 0.0402 |
MP | VH9C3O4 | data_[V4H36C12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6183]
_cell_length_b [8.8064]
_cell_length_c [9.9000]
_cell_angle_alpha [103.2172]
_cell_angle_beta [96.3993]
_cell_angle_gamma [112.4768]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VH9C3O4]
_chemical_formula_sum '[V4 H36 C12 O16]'
_cell_volume [659.1845]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0278 0.6843 0.1316 1
V V1 2 0.1325 0.6813 0.4595 1
H H2 2 0.0081 0.1388 0.3241 1
H H3 2 0.0397 0.2804 0.2140 1
H H4 2 0.1050 0.0629 0.9327 1
H H5 2 0.1643 0.1811 0.6125 1
H H6 2 0.2115 0.3176 0.3537 1
H H7 2 0.2283 0.7104 0.8184 1
H H8 2 0.2682 0.3934 0.5939 1
H H9 2 0.2764 0.2118 0.0809 1
H H10 2 0.3060 0.3580 0.7629 1
H H11 2 0.3144 0.1797 0.9047 1
H H12 2 0.3148 0.8590 0.9952 1
H H13 2 0.3520 0.5873 0.1411 1
H H14 2 0.3690 0.6795 0.9446 1
H H15 2 0.4176 0.6128 0.3262 1
H H16 2 0.4196 0.1649 0.4425 1
H H17 2 0.4430 0.7977 0.2691 1
H H18 2 0.4655 0.2381 0.2912 1
H H19 2 0.4674 0.9201 0.6709 1
C C20 2 0.0710 0.2727 0.3223 1
C C21 2 0.2095 0.3199 0.6648 1
C C22 2 0.2189 0.1873 0.9685 1
C C23 2 0.2659 0.7234 0.9318 1
C C24 2 0.3603 0.6600 0.2497 1
C C25 2 0.4843 0.8031 0.6232 1
O O26 2 0.0169 0.3806 0.4172 1
O O27 2 0.0704 0.3603 0.6998 1
O O28 2 0.1210 0.6190 0.9762 1
O O29 2 0.1410 0.8910 0.1756 1
O O30 2 0.1749 0.3231 0.9553 1
O O31 2 0.1909 0.6342 0.2675 1
O O32 2 0.1986 0.8887 0.5181 1
O O33 2 0.3259 0.6682 0.5415 1
] | 2.698 | 0.248 | 0.5232 | 0.1824 |
MP | K2UI5 | data_[K8U4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.7245]
_cell_length_b [9.8730]
_cell_length_c [9.3086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2UI5]
_chemical_formula_sum '[K8 U4 I20]'
_cell_volume [1353.2337]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1716 0.0052 0.9366 1
U U1 4 0.0036 0.2500 0.4255 1
I I2 8 0.0740 0.5442 0.3330 1
I I3 4 0.0057 0.2500 0.0726 1
I I4 4 0.1823 0.2500 0.6204 1
I I5 4 0.2055 0.7500 0.6588 1
] | 0.19 | 0.087 | 0.1042 | 0.0835 |
MP | SrCaB14H5O26 | data_[Sr4Ca4B56H20O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9026]
_cell_length_b [14.4773]
_cell_length_c [12.9189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCaB14H5O26]
_chemical_formula_sum '[Sr4 Ca4 B56 H20 O104]'
_cell_volume [2367.8732]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2321 0.1662 0.6139 1
Ca Ca1 4 0.2603 0.7410 0.3734 1
B B2 4 0.0047 0.1879 0.7529 1
B B3 4 0.0407 0.2049 0.4228 1
B B4 4 0.0449 0.7447 0.4306 1
B B5 4 0.0811 0.5419 0.7073 1
B B6 4 0.0880 0.5690 0.0941 1
B B7 4 0.1213 0.6792 0.6093 1
B B8 4 0.1853 0.2492 0.8319 1
B B9 4 0.2318 0.5614 0.9797 1
B B10 4 0.3083 0.7402 0.6600 1
B B11 4 0.3721 0.1993 0.3887 1
B B12 4 0.4224 0.0539 0.3071 1
B B13 4 0.4493 0.7005 0.5664 1
B B14 4 0.4533 0.2427 0.0723 1
B B15 4 0.4885 0.6944 0.2404 1
H H16 4 0.0916 0.0249 0.9545 1
H H17 4 0.2205 0.1416 0.1124 1
H H18 4 0.2234 0.5571 0.3371 1
H H19 4 0.3645 0.0407 0.7425 1
H H20 4 0.3678 0.0412 0.0176 1
O O21 4 0.0039 0.6154 0.1155 1
O O22 4 0.0196 0.7162 0.6395 1
O O23 4 0.0210 0.5904 0.7650 1
O O24 4 0.0403 0.2177 0.5354 1
O O25 4 0.0625 0.7447 0.8294 1
O O26 4 0.0959 0.0523 0.2213 1
O O27 4 0.1168 0.2029 0.7543 1
O O28 4 0.1214 0.6960 0.4978 1
O O29 4 0.1261 0.0135 0.6372 1
O O30 4 0.1289 0.5808 0.6318 1
O O31 4 0.1517 0.2095 0.4148 1
O O32 4 0.1519 0.6025 0.0254 1
O O33 4 0.2084 0.7294 0.6787 1
O O34 4 0.2636 0.0234 0.5182 1
O O35 4 0.2718 0.6093 0.9080 1
O O36 4 0.2893 0.2483 0.8207 1
O O37 4 0.3385 0.7114 0.5688 1
O O38 4 0.3633 0.1012 0.3670 1
O O39 4 0.3735 0.2181 0.5002 1
O O40 4 0.3778 0.7172 0.2401 1
O O41 4 0.4113 0.5412 0.7958 1
O O42 4 0.4398 0.2410 0.1744 1
O O43 4 0.4568 0.7076 0.4565 1
O O44 4 0.4815 0.2299 0.3641 1
O O45 4 0.4958 0.0953 0.2578 1
O O46 4 0.4982 0.6180 0.6173 1
] | 0.01 | 0.598 | 0.0106 | 0.3321 |
MP | Mg30AlCoO32 | data_[Mg30Al1Co1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5010]
_cell_length_b [8.5010]
_cell_length_c [8.4979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30AlCoO32]
_chemical_formula_sum '[Mg30 Al1 Co1 O32]'
_cell_volume [614.1209]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2516 0.2502 1
Mg Mg1 8 0.2535 0.5000 0.2477 1
Mg Mg2 4 0.2513 0.2513 0.5000 1
Mg Mg3 4 0.2541 0.2541 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Al Al8 1 0.0000 0.0000 0.0000 1
Co Co9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2494 0.2494 0.2496 1
O O11 4 0.0000 0.2330 0.0000 1
O O12 4 0.0000 0.2469 0.5000 1
O O13 4 0.0000 0.5000 0.2495 1
O O14 4 0.2356 0.5000 0.0000 1
O O15 4 0.2476 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2360 1
O O17 2 0.5000 0.5000 0.2612 1
] | 1.191 | 0.034 | 0.3476 | 0.0402 |
MP | Li4FeC6ClO21 | data_[Li16Fe4C24Cl4O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [9.3943]
_cell_length_b [9.3943]
_cell_length_c [25.6245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [Li4FeC6ClO21]
_chemical_formula_sum '[Li16 Fe4 C24 Cl4 O84]'
_cell_volume [1958.4447]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0482 0.3837 0.2500 1
Li Li1 6 0.5373 0.0747 0.0000 1
Li Li2 4 0.6667 0.3333 0.3904 1
Fe Fe3 4 0.0000 0.0000 0.1029 1
C C4 12 0.3341 0.1230 0.0773 1
C C5 12 0.3349 0.1172 0.6276 1
Cl Cl6 4 0.3333 0.6667 0.8555 1
O O7 12 0.0847 0.4327 0.1743 1
O O8 12 0.1823 0.4510 0.5179 1
O O9 12 0.1898 0.0131 0.6442 1
O O10 12 0.1927 0.0208 0.0595 1
O O11 12 0.4685 0.1463 0.6465 1
O O12 12 0.4695 0.1564 0.0569 1
O O13 6 0.2154 0.0033 0.7500 1
O O14 6 0.3449 0.1419 0.7500 1
] | 0.432 | 0.8 | 0.186 | 0.398 |
MP | PdC2S2(O4F)2 | data_[Pd4C8S8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6025]
_cell_length_b [15.1757]
_cell_length_c [11.4332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PdC2S2(O4F)2]
_chemical_formula_sum '[Pd4 C8 S8 O32 F8]'
_cell_volume [1004.5143]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 4 0.2753 0.6401 0.3049 1
C C1 4 0.4603 0.6038 0.2540 1
C C2 4 0.4684 0.7415 0.4147 1
S S3 4 0.0991 0.0568 0.7267 1
S S4 4 0.1334 0.6835 0.5044 1
O O5 4 0.0476 0.5393 0.1786 1
O O6 4 0.0541 0.2159 0.0069 1
O O7 4 0.0587 0.6741 0.3460 1
O O8 4 0.1106 0.6066 0.8713 1
O O9 4 0.2561 0.0698 0.8900 1
O O10 4 0.3606 0.7208 0.6163 1
O O11 4 0.4204 0.1978 0.5213 1
O O12 4 0.4293 0.0792 0.2742 1
F F13 4 0.1635 0.5820 0.5548 1
F F14 4 0.2457 0.0836 0.6754 1
] | 2.401 | 0.166 | 0.4963 | 0.136 |
MP | Dy3TaO7 | data_[Dy12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4571]
_cell_length_b [10.5841]
_cell_length_c [7.5870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Dy3TaO7]
_chemical_formula_sum '[Dy12 Ta4 O28]'
_cell_volume [598.8165]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.2476 0.5208 0.4686 1
Dy Dy1 4 0.0158 0.7500 0.7973 1
Ta Ta2 4 0.0021 0.7500 0.2500 1
O O3 8 0.0367 0.6248 0.0461 1
O O4 8 0.0397 0.1106 0.5884 1
O O5 8 0.2423 0.1160 0.2333 1
O O6 4 0.2488 0.7500 0.3350 1
] | 3.515 | 0.009 | 0.5862 | 0.014 |
MP | YI3O11 | data_[Y2I6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0684]
_cell_length_b [7.5710]
_cell_length_c [10.7102]
_cell_angle_alpha [94.4332]
_cell_angle_beta [105.5217]
_cell_angle_gamma [110.5152]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [YI3O11]
_chemical_formula_sum '[Y2 I6 O22]'
_cell_volume [507.8415]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.1024 0.9231 0.2891 1
I I1 2 0.2661 0.2287 0.0442 1
I I2 2 0.2782 0.8609 0.6618 1
I I3 2 0.3165 0.3576 0.5739 1
O O4 2 0.0703 0.1239 0.1302 1
O O5 2 0.0956 0.2960 0.9103 1
O O6 2 0.0979 0.3467 0.6388 1
O O7 2 0.1422 0.2224 0.4070 1
O O8 2 0.2226 0.6598 0.2763 1
O O9 2 0.2358 0.0583 0.7472 1
O O10 2 0.2555 0.7182 0.8905 1
O O11 2 0.2929 0.9645 0.5140 1
O O12 2 0.3757 0.6006 0.5353 1
O O13 2 0.4325 0.0463 0.2489 1
O O14 2 0.4373 0.4584 0.1515 1
] | 0.354 | 0.282 | 0.1624 | 0.1999 |
MP | Li4VCr3O8 | data_[Li4V1Cr3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1413]
_cell_length_b [5.9303]
_cell_length_c [5.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li4VCr3O8]
_chemical_formula_sum '[Li4 V1 Cr3 O8]'
_cell_volume [148.3447]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.2523 0.0000 1
Li Li1 1 0.0000 0.0000 0.0000 1
Li Li2 1 0.0000 0.5000 0.0000 1
V V3 1 0.5000 0.0000 0.5000 1
Cr Cr4 2 0.0000 0.2490 0.5000 1
Cr Cr5 1 0.5000 0.5000 0.5000 1
O O6 4 0.2565 0.2518 0.2724 1
O O7 2 0.2385 0.0000 0.7306 1
O O8 2 0.2424 0.5000 0.7231 1
] | 1.891 | 0.005 | 0.4428 | 0.0088 |
MP | Gd2Mo5O18 | data_[Gd8Mo20O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [19.5392]
_cell_length_b [9.5926]
_cell_length_c [9.5019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Gd2Mo5O18]
_chemical_formula_sum '[Gd8 Mo20 O72]'
_cell_volume [1780.9543]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.1149 0.2681 0.9731 1
Mo Mo1 8 0.0898 0.1419 0.5620 1
Mo Mo2 8 0.1989 0.3677 0.3235 1
Mo Mo3 4 0.0000 0.4645 0.2500 1
O O4 8 0.0035 0.1585 0.5131 1
O O5 8 0.0330 0.4288 0.8872 1
O O6 8 0.0698 0.3582 0.1846 1
O O7 8 0.0987 0.2043 0.7356 1
O O8 8 0.1162 0.0348 0.0592 1
O O9 8 0.1432 0.2467 0.4342 1
O O10 8 0.1759 0.4558 0.8522 1
O O11 8 0.2048 0.3244 0.1421 1
O O12 8 0.2188 0.1541 0.8938 1
] | 3.115 | 0.008 | 0.5572 | 0.0128 |
MP | Te5PbO11 | data_[Te40Pb8O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.2951]
_cell_length_b [4.5010]
_cell_length_c [26.1908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Te5PbO11]
_chemical_formula_sum '[Te40 Pb8 O88]'
_cell_volume [2251.0249]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 8 0.0744 0.4211 0.4557 1
Te Te1 8 0.0906 0.2382 0.8234 1
Te Te2 8 0.0912 0.0745 0.0777 1
Te Te3 8 0.0917 0.2520 0.2146 1
Te Te4 8 0.2432 0.3359 0.0600 1
Pb Pb5 8 0.2473 0.1573 0.6832 1
O O6 8 0.0103 0.3140 0.0942 1
O O7 8 0.0380 0.2349 0.9815 1
O O8 8 0.0826 0.1390 0.7429 1
O O9 8 0.0884 0.3616 0.2957 1
O O10 8 0.1097 0.0151 0.6511 1
O O11 8 0.1157 0.4309 0.8977 1
O O12 8 0.1450 0.4419 0.0817 1
O O13 8 0.1881 0.1814 0.8295 1
O O14 8 0.1900 0.3016 0.2262 1
O O15 8 0.1914 0.3711 0.9900 1
O O16 8 0.2139 0.0493 0.5783 1
] | 3.07 | 0.011 | 0.5537 | 0.0164 |
MP | Li2Mn3SnO8 | data_[Li8Mn12Sn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.3761]
_cell_length_b [8.6470]
_cell_length_c [8.7856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2Mn3SnO8]
_chemical_formula_sum '[Li8 Mn12 Sn4 O32]'
_cell_volume [636.3285]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.9957 0.9975 1
Li Li1 4 0.2494 0.7515 0.7532 1
Mn Mn2 4 0.1161 0.8734 0.3721 1
Mn Mn3 4 0.1251 0.6225 0.1269 1
Mn Mn4 4 0.1336 0.3762 0.8756 1
Sn Sn5 4 0.1251 0.1253 0.6255 1
O O6 4 0.0990 0.8845 0.6246 1
O O7 4 0.1079 0.1087 0.3823 1
O O8 4 0.1164 0.3951 0.1165 1
O O9 4 0.1228 0.6212 0.9029 1
O O10 4 0.1278 0.8488 0.1272 1
O O11 4 0.1338 0.6362 0.3527 1
O O12 4 0.1446 0.3686 0.6344 1
O O13 4 0.1488 0.1292 0.8634 1
] | 0.675 | 0.023 | 0.2486 | 0.0295 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.