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 | Li5Co4(SiO4)4 | data_[Li20Co16Si16O64]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.1515]
_cell_length_b [10.1660]
_cell_length_c [10.4927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li5Co4(SiO4)4]
_chemical_formula_sum '[Li20 Co16 Si16 O64]'
_cell_volume [1402.8642]
_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 0.0682 0.0321 0.3422 1
Li Li1 4 0.0684 0.4669 0.8426 1
Li Li2 4 0.3128 0.2780 0.1624 1
Li Li3 4 0.3168 0.2168 0.6641 1
Li Li4 4 0.4371 0.4930 0.0785 1
Co Co5 4 0.0664 0.2879 0.1645 1
Co Co6 4 0.0665 0.2246 0.6585 1
Co Co7 4 0.3103 0.4650 0.8385 1
Co Co8 4 0.3154 0.0320 0.3474 1
Si Si9 4 0.1872 0.0296 0.0971 1
Si Si10 4 0.1951 0.4697 0.5893 1
Si Si11 4 0.4413 0.2174 0.9046 1
Si Si12 4 0.4447 0.2825 0.4090 1
O O13 4 0.0444 0.2282 0.3313 1
O O14 4 0.0446 0.2705 0.8293 1
O O15 4 0.0794 0.0349 0.6532 1
O O16 4 0.0963 0.4659 0.1654 1
O O17 4 0.1812 0.1896 0.1182 1
O O18 4 0.1868 0.3086 0.6179 1
O O19 4 0.1901 0.4988 0.9386 1
O O20 4 0.1983 0.0104 0.4459 1
O O21 4 0.2838 0.0265 0.6803 1
O O22 4 0.3017 0.4765 0.1550 1
O O23 4 0.3406 0.2780 0.8385 1
O O24 4 0.3437 0.2136 0.3424 1
O O25 4 0.4364 0.0551 0.8890 1
O O26 4 0.4385 0.4439 0.4009 1
O O27 4 0.4493 0.2638 0.0570 1
O O28 4 0.4511 0.2435 0.5619 1
] | 0.426 | 0.059 | 0.1843 | 0.0618 |
MP | Li9Mn7V12O48 | data_[Li9Mn7V12O48]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0240]
_cell_length_b [10.2529]
_cell_length_c [17.0807]
_cell_angle_alpha [90.2144]
_cell_angle_beta [90.5837]
_cell_angle_gamma [90.2375]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9Mn7V12O48]
_chemical_formula_sum '[Li9 Mn7 V12 O48]'
_cell_volume [879.7809]
_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 0.2452 0.4204 0.9656 1
Li Li1 1 0.2545 0.5834 0.4683 1
Li Li2 1 0.2548 0.2590 0.7989 1
Li Li3 1 0.2610 0.7440 0.3056 1
Li Li4 1 0.4011 0.7467 0.7492 1
Li Li5 1 0.5972 0.2512 0.2507 1
Li Li6 1 0.7459 0.2500 0.6970 1
Li Li7 1 0.7477 0.0839 0.5328 1
Li Li8 1 0.7478 0.7427 0.2024 1
Mn Mn9 1 0.0965 0.2518 0.2533 1
Mn Mn10 1 0.2395 0.0690 0.9742 1
Mn Mn11 1 0.2661 0.9357 0.4761 1
Mn Mn12 1 0.7317 0.4357 0.5237 1
Mn Mn13 1 0.7442 0.9244 0.0282 1
Mn Mn14 1 0.7570 0.5653 0.0261 1
Mn Mn15 1 0.9012 0.7470 0.7459 1
V V16 1 0.2076 0.4747 0.6518 1
V V17 1 0.2089 0.7425 0.9427 1
V V18 1 0.2205 0.0242 0.6601 1
V V19 1 0.2704 0.2534 0.4446 1
V V20 1 0.2806 0.5282 0.1556 1
V V21 1 0.2917 0.9745 0.1579 1
V V22 1 0.6987 0.0268 0.8414 1
V V23 1 0.7264 0.4737 0.8420 1
V V24 1 0.7282 0.7531 0.5547 1
V V25 1 0.7842 0.2501 0.0576 1
V V26 1 0.7847 0.5252 0.3422 1
V V27 1 0.7906 0.9758 0.3466 1
O O28 1 0.0501 0.3750 0.4676 1
O O29 1 0.0548 0.6116 0.3704 1
O O30 1 0.0630 0.2343 0.9948 1
O O31 1 0.0691 0.4945 0.0728 1
O O32 1 0.0788 0.0055 0.0714 1
O O33 1 0.0822 0.8909 0.3788 1
O O34 1 0.0993 0.6290 0.2079 1
O O35 1 0.1014 0.1085 0.4668 1
O O36 1 0.1031 0.8782 0.2098 1
O O37 1 0.1303 0.7466 0.8455 1
O O38 1 0.1342 0.6217 0.7038 1
O O39 1 0.1366 0.8757 0.7090 1
O O40 1 0.3233 0.3762 0.2037 1
O O41 1 0.3273 0.2539 0.3421 1
O O42 1 0.3325 0.1242 0.2056 1
O O43 1 0.3901 0.3759 0.7060 1
O O44 1 0.4021 0.8916 0.9661 1
O O45 1 0.4092 0.1107 0.8808 1
O O46 1 0.4184 0.9890 0.5735 1
O O47 1 0.4235 0.1137 0.7204 1
O O48 1 0.4240 0.5099 0.5714 1
O O49 1 0.4357 0.6247 0.9665 1
O O50 1 0.4392 0.7672 0.4942 1
O O51 1 0.4478 0.3937 0.8691 1
O O52 1 0.5583 0.2670 0.5056 1
O O53 1 0.5584 0.1172 0.0362 1
O O54 1 0.5743 0.0079 0.4273 1
O O55 1 0.5780 0.6088 0.1210 1
O O56 1 0.5808 0.4881 0.4268 1
O O57 1 0.5814 0.8883 0.1245 1
O O58 1 0.5870 0.6177 0.2852 1
O O59 1 0.6020 0.3903 0.0352 1
O O60 1 0.6122 0.8798 0.2875 1
O O61 1 0.6667 0.6236 0.7902 1
O O62 1 0.6718 0.8744 0.7965 1
O O63 1 0.6725 0.7543 0.6569 1
O O64 1 0.8637 0.3759 0.2910 1
O O65 1 0.8662 0.1221 0.2959 1
O O66 1 0.8685 0.2447 0.1548 1
O O67 1 0.8985 0.6087 0.5332 1
O O68 1 0.9093 0.1212 0.7965 1
O O69 1 0.9131 0.9878 0.9311 1
O O70 1 0.9139 0.3901 0.6196 1
O O71 1 0.9163 0.3746 0.7885 1
O O72 1 0.9191 0.5180 0.9299 1
O O73 1 0.9275 0.7378 0.0085 1
O O74 1 0.9485 0.8756 0.5319 1
O O75 1 0.9519 0.1112 0.6328 1
] | 0.123 | 0.047 | 0.0753 | 0.0518 |
MP | UMn(MoO4)4 | data_[U2Mn2Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9893]
_cell_length_b [6.6257]
_cell_length_c [14.0863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [UMn(MoO4)4]
_chemical_formula_sum '[U2 Mn2 Mo8 O32]'
_cell_volume [615.9630]
_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
[
U U0 2 0.5000 0.2958 0.7500 1
Mn Mn1 2 0.0000 0.3073 0.7500 1
Mo Mo2 4 0.1879 0.1769 0.4014 1
Mo Mo3 4 0.3028 0.1705 0.0894 1
O O4 4 0.0900 0.1584 0.0964 1
O O5 4 0.1302 0.4334 0.3681 1
O O6 4 0.1819 0.1557 0.9326 1
O O7 4 0.2680 0.2985 0.7512 1
O O8 4 0.3135 0.1531 0.5663 1
O O9 4 0.3738 0.4304 0.1274 1
O O10 4 0.4116 0.1539 0.4039 1
O O11 2 0.0000 0.0599 0.2500 1
O O12 2 0.5000 0.0592 0.2500 1
] | 0.866 | 0.089 | 0.2894 | 0.0849 |
MP | TiAg2(IO3)6 | data_[Ti3Ag6I18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.0824]
_cell_length_b [11.0824]
_cell_length_c [11.5616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TiAg2(IO3)6]
_chemical_formula_sum '[Ti3 Ag6 I18 O54]'
_cell_volume [1229.7532]
_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
[
Ti Ti0 3 0.0000 0.0000 0.0000 1
Ag Ag1 6 0.0000 0.0000 0.3205 1
I I2 18 0.0066 0.6077 0.7738 1
O O3 18 0.0687 0.4938 0.3589 1
O O4 18 0.0744 0.5264 0.1135 1
O O5 18 0.0776 0.9126 0.1015 1
] | 2.433 | 0.02 | 0.4993 | 0.0264 |
MP | Li2Ni(CO3)2 | data_[Li4Ni2C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1818]
_cell_length_b [6.4323]
_cell_length_c [7.7573]
_cell_angle_alpha [90.0340]
_cell_angle_beta [90.0574]
_cell_angle_gamma [113.3348]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Ni(CO3)2]
_chemical_formula_sum '[Li4 Ni2 C4 O12]'
_cell_volume [237.4094]
_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 0.1777 0.7991 0.4359 1
Li Li1 1 0.3422 0.7371 0.9263 1
Li Li2 1 0.6608 0.2639 0.0758 1
Li Li3 1 0.8482 0.2486 0.5760 1
Ni Ni4 1 0.0030 0.0044 0.9996 1
Ni Ni5 1 0.5020 0.5015 0.4983 1
C C6 1 0.2121 0.3659 0.2377 1
C C7 1 0.2914 0.1376 0.7370 1
C C8 1 0.7136 0.8677 0.2616 1
C C9 1 0.7914 0.6391 0.7610 1
O O10 1 0.0350 0.1236 0.7438 1
O O11 1 0.0678 0.3206 0.0966 1
O O12 1 0.1075 0.4045 0.3814 1
O O13 1 0.3975 0.0972 0.8800 1
O O14 1 0.4340 0.1807 0.5952 1
O O15 1 0.4703 0.3826 0.2434 1
O O16 1 0.5334 0.6213 0.7542 1
O O17 1 0.5681 0.8187 0.4016 1
O O18 1 0.6089 0.9103 0.1183 1
O O19 1 0.8965 0.5969 0.6175 1
O O20 1 0.9375 0.6885 0.9009 1
O O21 1 0.9715 0.8851 0.2552 1
] | 3.855 | 0.042 | 0.6087 | 0.0474 |
MP | Rb3W2N5 | data_[Rb24W16N40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1]
_cell_length_a [13.4256]
_cell_length_b [13.4256]
_cell_length_c [9.8169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [80]
_chemical_formula_structural [Rb3W2N5]
_chemical_formula_sum '[Rb24 W16 N40]'
_cell_volume [1769.4734]
_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
[
Rb Rb0 8 0.0849 0.7664 0.8183 1
Rb Rb1 8 0.0886 0.2891 0.4863 1
Rb Rb2 4 0.0000 0.0000 0.0373 1
Rb Rb3 4 0.0000 0.0000 0.5192 1
W W4 8 0.0974 0.7753 0.2169 1
W W5 8 0.1188 0.3142 0.0599 1
N N6 8 0.0148 0.8636 0.2915 1
N N7 8 0.0237 0.6877 0.0978 1
N N8 8 0.0836 0.1420 0.6997 1
N N9 8 0.1572 0.6943 0.3555 1
N N10 8 0.1617 0.1942 0.9724 1
] | 2.039 | 0.0 | 0.4594 | 0.0 |
MP | Mg9(In13S24)2 | data_[Mg18In52S96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.3068]
_cell_length_b [7.7236]
_cell_length_c [37.5926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg9(In13S24)2]
_chemical_formula_sum '[Mg18 In52 S96]'
_cell_volume [3863.6119]
_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
[
Mg Mg0 2 0.1654 0.0000 0.1668 1
Mg Mg1 2 0.1666 0.0000 0.6664 1
Mg Mg2 2 0.1666 0.5000 0.4166 1
Mg Mg3 2 0.3332 0.5000 0.3333 1
Mg Mg4 2 0.3333 0.0000 0.5832 1
Mg Mg5 2 0.3344 0.5000 0.8327 1
Mg Mg6 2 0.4998 0.5000 0.2500 1
Mg Mg7 2 0.4998 0.0000 0.4999 1
Mg Mg8 2 0.5000 0.5000 0.7499 1
In In9 4 0.0802 0.2594 0.0817 1
In In10 4 0.0832 0.2499 0.5831 1
In In11 4 0.2498 0.2507 0.7496 1
In In12 4 0.2499 0.2498 0.2500 1
In In13 4 0.4141 0.2575 0.9172 1
In In14 4 0.4164 0.2503 0.4166 1
In In15 2 0.0039 0.5000 0.1902 1
In In16 2 0.0045 0.5000 0.6885 1
In In17 2 0.1621 0.0000 0.4777 1
In In18 2 0.1662 0.0000 0.9796 1
In In19 2 0.1674 0.0000 0.8539 1
In In20 2 0.1710 0.0000 0.3552 1
In In21 2 0.1713 0.5000 0.9172 1
In In22 2 0.3289 0.5000 0.6444 1
In In23 2 0.3325 0.5000 0.1440 1
In In24 2 0.3377 0.5000 0.5219 1
In In25 2 0.3394 0.0000 0.0816 1
In In26 2 0.4956 0.0000 0.3111 1
In In27 2 0.4962 0.0000 0.8108 1
In In28 2 0.4999 0.0000 0.0062 1
S S29 4 0.0775 0.2674 0.9565 1
S S30 4 0.0780 0.2713 0.4571 1
S S31 4 0.0882 0.2292 0.7097 1
S S32 4 0.0887 0.2283 0.2100 1
S S33 4 0.2431 0.2288 0.1241 1
S S34 4 0.2447 0.2288 0.6238 1
S S35 4 0.2550 0.2709 0.3764 1
S S36 4 0.2554 0.2667 0.8746 1
S S37 4 0.4113 0.2709 0.7905 1
S S38 4 0.4113 0.2712 0.2904 1
S S39 4 0.4196 0.2402 0.0434 1
S S40 4 0.4217 0.2288 0.5431 1
S S41 2 0.0025 0.5000 0.3791 1
S S42 2 0.0114 0.0000 0.6247 1
S S43 2 0.0133 0.0000 0.1240 1
S S44 2 0.1550 0.5000 0.5423 1
S S45 2 0.1605 0.5000 0.0435 1
S S46 2 0.1638 0.0000 0.2879 1
S S47 2 0.1641 0.0000 0.7870 1
S S48 2 0.1661 0.0000 0.0455 1
S S49 2 0.1692 0.0000 0.5458 1
S S50 2 0.1781 0.5000 0.2912 1
S S51 2 0.1784 0.5000 0.7913 1
S S52 2 0.3211 0.0000 0.2092 1
S S53 2 0.3219 0.0000 0.7089 1
S S54 2 0.3306 0.5000 0.4545 1
S S55 2 0.3334 0.5000 0.9536 1
S S56 2 0.3356 0.5000 0.2122 1
S S57 2 0.3359 0.5000 0.7125 1
S S58 2 0.3447 0.0000 0.9564 1
S S59 2 0.3447 0.0000 0.4580 1
S S60 2 0.4883 0.5000 0.3756 1
S S61 2 0.4894 0.5000 0.8747 1
S S62 2 0.4973 0.0000 0.6211 1
S S63 2 0.4998 0.0000 0.8793 1
S S64 2 0.4999 0.0000 0.1241 1
] | 0.161 | 0.013 | 0.0922 | 0.0188 |
MP | SrCaSn | data_[Sr4Ca4Sn4]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.7018]
_cell_length_b [7.7018]
_cell_length_c [7.7018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrCaSn]
_chemical_formula_sum '[Sr4 Ca4 Sn4]'
_cell_volume [456.8568]
_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 0.2500 0.2500 0.7500 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
] | 0.158 | 0.62 | 0.0909 | 0.3399 |
MP | H4N2O3 | data_[H16N8O12]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3759]
_cell_length_b [5.6934]
_cell_length_c [6.9985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H4N2O3]
_chemical_formula_sum '[H16 N8 O12]'
_cell_volume [333.7383]
_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
[
H H0 8 0.0160 0.6035 0.8193 1
H H1 8 0.2145 0.5048 0.6251 1
N N2 4 0.0889 0.7500 0.8154 1
N N3 4 0.1645 0.7500 0.0055 1
O O4 8 0.2301 0.0431 0.4903 1
O O5 4 0.0761 0.7500 0.1516 1
] | 5.044 | 0.496 | 0.6753 | 0.2942 |
MP | KTe | data_[K4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6587]
_cell_length_b [5.6587]
_cell_length_c [12.4479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KTe]
_chemical_formula_sum '[K4 Te4]'
_cell_volume [345.1915]
_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 2 0.0000 0.0000 0.0000 1
K K1 2 0.3333 0.6667 0.2500 1
Te Te2 4 0.3333 0.6667 0.6360 1
] | 0.671 | 0.0 | 0.2477 | 0.0 |
MP | CaSiO3 | data_[Ca8Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.2220]
_cell_length_b [7.2220]
_cell_length_c [7.2039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaSiO3]
_chemical_formula_sum '[Ca8 Si8 O24]'
_cell_volume [375.7318]
_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
[
Ca Ca0 4 0.0000 0.5000 0.0000 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Ca Ca2 2 0.0000 0.0000 0.5000 1
Si Si3 8 0.2500 0.2500 0.2500 1
O O4 16 0.0000 0.2502 0.2609 1
O O5 8 0.2392 0.2392 0.0000 1
] | 3.724 | 0.244 | 0.6003 | 0.1802 |
MP | Na2Al(P2O7)2 | data_[Na2Al1P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [4.9529]
_cell_length_b [7.5494]
_cell_length_c [8.3474]
_cell_angle_alpha [65.9878]
_cell_angle_beta [81.3544]
_cell_angle_gamma [80.8440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Al(P2O7)2]
_chemical_formula_sum '[Na2 Al1 P4 O14]'
_cell_volume [280.2078]
_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 2 0.0998 0.7805 0.7108 1
Al Al1 1 0.0000 0.0000 0.0000 1
P P2 2 0.2853 0.5775 0.2281 1
P P3 2 0.4489 0.9207 0.2646 1
O O4 2 0.1138 0.4295 0.3754 1
O O5 2 0.1220 0.7288 0.0821 1
O O6 2 0.2535 0.0385 0.7915 1
O O7 2 0.2567 0.0427 0.1208 1
O O8 2 0.3337 0.9531 0.4332 1
O O9 2 0.4395 0.6921 0.3076 1
O O10 2 0.4972 0.5627 0.8237 1
] | 0.234 | 0.103 | 0.1213 | 0.095 |
MP | NiH10(SeO5)2 | data_[Ni4H40Se8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
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 [14.5132]
_cell_length_b [7.6998]
_cell_length_c [10.9708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH10(SeO5)2]
_chemical_formula_sum '[Ni4 H40 Se8 O40]'
_cell_volume [982.4218]
_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
[
Ni Ni0 4 0.0000 0.0341 0.2500 1
H H1 8 0.0561 0.3745 0.3369 1
H H2 8 0.0606 0.3097 0.8339 1
H H3 8 0.1700 0.4324 0.0625 1
H H4 8 0.1845 0.2321 0.2317 1
H H5 8 0.2216 0.4848 0.9750 1
Se Se6 8 0.1329 0.1223 0.6069 1
O O7 8 0.1107 0.0515 0.1837 1
O O8 8 0.1446 0.0285 0.4762 1
O O9 8 0.1475 0.4677 0.9609 1
O O10 8 0.2153 0.3536 0.2387 1
O O11 4 0.0000 0.2334 0.7500 1
O O12 4 0.0000 0.2987 0.2500 1
] | 3.828 | 0.0 | 0.607 | 0.0 |
MP | BaLaMgNbO6 | data_[Ba4La4Mg4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.1389]
_cell_length_b [8.1389]
_cell_length_c [8.1389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaLaMgNbO6]
_chemical_formula_sum '[Ba4 La4 Mg4 Nb4 O24]'
_cell_volume [539.1357]
_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 0.2500 0.2500 0.2500 1
La La1 4 0.2500 0.2500 0.7500 1
Mg Mg2 4 0.0000 0.0000 0.0000 1
Nb Nb3 4 0.0000 0.0000 0.5000 1
O O4 24 0.0000 0.0000 0.2534 1
] | 2.793 | 0.09 | 0.5314 | 0.0857 |
MP | Al2Ge2O7 | data_[Al8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2791]
_cell_length_b [7.8244]
_cell_length_c [9.8132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al2Ge2O7]
_chemical_formula_sum '[Al8 Ge8 O28]'
_cell_volume [523.0077]
_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
[
Al Al0 8 0.1688 0.4227 0.4779 1
Ge Ge1 8 0.2384 0.2485 0.7943 1
O O2 8 0.1009 0.4150 0.1011 1
O O3 8 0.2132 0.2276 0.3720 1
O O4 8 0.2171 0.0674 0.1035 1
O O5 4 0.0000 0.1631 0.7500 1
] | 3.41 | 0.032 | 0.5789 | 0.0383 |
MP | In2Te5 | data_[In8Te20]
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
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [4.3780]
_cell_length_b [17.1741]
_cell_length_c [14.0478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [In2Te5]
_chemical_formula_sum '[In8 Te20]'
_cell_volume [1055.8407]
_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
[
In In0 4 0.0001 0.0030 0.8562 1
In In1 4 0.4834 0.1136 0.1899 1
Te Te2 4 0.0047 0.3969 0.8969 1
Te Te3 4 0.0248 0.1550 0.9149 1
Te Te4 4 0.4825 0.4891 0.6480 1
Te Te5 4 0.4888 0.8048 0.2678 1
Te Te6 4 0.4993 0.2688 0.1234 1
] | 0.888 | 0.001 | 0.2938 | 0.0024 |
MP | K2UMo(IO6)2 | data_[K8U4Mo4I8O48]
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
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5467]
_cell_length_b [7.4013]
_cell_length_c [16.1501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2UMo(IO6)2]
_chemical_formula_sum '[K8 U4 Mo4 I8 O48]'
_cell_volume [1317.2208]
_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 0.2592 0.7423 0.1424 1
K K1 4 0.4985 0.2451 0.5474 1
U U2 4 0.1695 0.0075 0.3595 1
Mo Mo3 4 0.0811 0.2460 0.5539 1
I I4 4 0.1779 0.5125 0.3896 1
I I5 4 0.4041 0.2136 0.2718 1
O O6 4 0.0353 0.0131 0.2650 1
O O7 4 0.0684 0.6869 0.9323 1
O O8 4 0.0842 0.2041 0.4418 1
O O9 4 0.1085 0.0238 0.0767 1
O O10 4 0.1983 0.1207 0.6254 1
O O11 4 0.2173 0.7009 0.3271 1
O O12 4 0.2195 0.1817 0.8313 1
O O13 4 0.3003 0.0189 0.2717 1
O O14 4 0.3035 0.0016 0.4546 1
O O15 4 0.3116 0.5183 0.4830 1
O O16 4 0.4893 0.6857 0.1209 1
O O17 4 0.4904 0.1126 0.2059 1
] | 2.217 | 0.0 | 0.4782 | 0.0 |
MP | LiZn(ClO)3 | data_[Li4Zn4Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6471]
_cell_length_b [10.1192]
_cell_length_c [11.2788]
_cell_angle_alpha [95.5890]
_cell_angle_beta [92.6908]
_cell_angle_gamma [92.3192]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiZn(ClO)3]
_chemical_formula_sum '[Li4 Zn4 Cl12 O12]'
_cell_volume [753.4325]
_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 1 0.0988 0.2823 0.3965 1
Li Li1 1 0.3782 0.7218 0.5696 1
Li Li2 1 0.5733 0.3913 0.3953 1
Li Li3 1 0.8512 0.7115 0.6460 1
Zn Zn4 1 0.1871 0.7595 0.1573 1
Zn Zn5 1 0.3501 0.2642 0.6524 1
Zn Zn6 1 0.6956 0.7458 0.3470 1
Zn Zn7 1 0.8758 0.2152 0.8428 1
Cl Cl8 1 0.2029 0.1108 0.5146 1
Cl Cl9 1 0.2147 0.2788 0.8344 1
Cl Cl10 1 0.2330 0.5774 0.0442 1
Cl Cl11 1 0.3155 0.4543 0.5475 1
Cl Cl12 1 0.3489 0.7174 0.3519 1
Cl Cl13 1 0.3563 0.9490 0.1270 1
Cl Cl14 1 0.7029 0.2694 0.6691 1
Cl Cl15 1 0.7268 0.9134 0.5149 1
Cl Cl16 1 0.7457 0.3388 0.9990 1
Cl Cl17 1 0.8223 0.5777 0.4452 1
Cl Cl18 1 0.8247 0.9967 0.8605 1
Cl Cl19 1 0.8435 0.8018 0.1841 1
O O20 1 0.0716 0.8215 0.8593 1
O O21 1 0.1476 0.7546 0.6732 1
O O22 1 0.2071 0.8173 0.7837 1
O O23 1 0.2228 0.1687 0.1364 1
O O24 1 0.3344 0.3061 0.2956 1
O O25 1 0.3458 0.2635 0.1770 1
O O26 1 0.6217 0.6703 0.8791 1
O O27 1 0.6291 0.8164 0.6105 1
O O28 1 0.6794 0.6193 0.7838 1
O O29 1 0.7402 0.1993 0.2332 1
O O30 1 0.8104 0.2892 0.3285 1
O O31 1 0.8427 0.1965 0.1405 1
] | 0.464 | 0.579 | 0.1952 | 0.3253 |
MP | Ti3Cu2Sb(PO4)6 | data_[Ti9Cu6Sb3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7213]
_cell_length_b [8.7213]
_cell_length_c [21.3866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Cu2Sb(PO4)6]
_chemical_formula_sum '[Ti9 Cu6 Sb3 P18 O72]'
_cell_volume [1408.7510]
_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
[
Ti Ti0 3 0.0000 0.0000 0.1421 1
Ti Ti1 3 0.0000 0.0000 0.3568 1
Ti Ti2 3 0.0000 0.0000 0.6417 1
Cu Cu3 3 0.0000 0.0000 0.0059 1
Cu Cu4 3 0.0000 0.0000 0.4999 1
Sb Sb5 3 0.0000 0.0000 0.8572 1
P P6 9 0.0039 0.7148 0.2504 1
P P7 9 0.0384 0.3714 0.4148 1
O O8 9 0.0037 0.8180 0.3082 1
O O9 9 0.0049 0.8147 0.1906 1
O O10 9 0.0062 0.1894 0.6913 1
O O11 9 0.0167 0.1843 0.4142 1
O O12 9 0.0267 0.8311 0.9236 1
O O13 9 0.1293 0.4527 0.4770 1
O O14 9 0.1682 0.4816 0.7468 1
O O15 9 0.1706 0.6938 0.2486 1
] | 0.038 | 0.049 | 0.0304 | 0.0535 |
MP | VHO3 | data_[V6H6O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0457]
_cell_length_b [8.6970]
_cell_length_c [7.8718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [VHO3]
_chemical_formula_sum '[V6 H6 O18]'
_cell_volume [335.2161]
_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
[
V V0 2 0.0573 0.7532 0.9219 1
V V1 2 0.4688 0.0578 0.1860 1
V V2 2 0.4702 0.4493 0.1850 1
H H3 2 0.0870 0.3455 0.5783 1
H H4 2 0.0982 0.1629 0.5923 1
H H5 2 0.1696 0.7470 0.5596 1
O O6 2 0.0354 0.7523 0.4364 1
O O7 2 0.1201 0.2534 0.9312 1
O O8 2 0.1523 0.1049 0.2335 1
O O9 2 0.1546 0.4029 0.2329 1
O O10 2 0.3227 0.9128 0.9969 1
O O11 2 0.3232 0.5935 0.9965 1
O O12 2 0.3594 0.0602 0.6585 1
O O13 2 0.3639 0.4482 0.6554 1
O O14 2 0.3656 0.7531 0.7360 1
] | 2.143 | 0.025 | 0.4705 | 0.0315 |
MP | Li5Cu3F14 | data_[Li10Cu6F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [6.9658]
_cell_length_b [6.9658]
_cell_length_c [9.6380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Li5Cu3F14]
_chemical_formula_sum '[Li10 Cu6 F28]'
_cell_volume [467.6553]
_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 8 0.2297 0.2703 0.2500 1
Li Li1 2 0.0000 0.0000 0.5000 1
Cu Cu2 4 0.0000 0.5000 0.0000 1
Cu Cu3 2 0.0000 0.0000 0.0000 1
F F4 16 0.0361 0.6992 0.3631 1
F F5 8 0.1040 0.2480 0.0000 1
F F6 4 0.0000 0.0000 0.1941 1
] | 0.455 | 0.089 | 0.1926 | 0.0849 |
MP | CuCl | data_[Cu2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.8280]
_cell_length_b [3.8280]
_cell_length_c [6.2856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CuCl]
_chemical_formula_sum '[Cu2 Cl2]'
_cell_volume [79.7657]
_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
[
Cu Cu0 2 0.3333 0.6667 0.3742 1
Cl Cl1 2 0.3333 0.6667 0.0008 1
] | 0.574 | 0.019 | 0.2243 | 0.0254 |
MP | SmCoO3 | data_[Sm1Co1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7570]
_cell_length_b [3.7570]
_cell_length_c [3.7570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SmCoO3]
_chemical_formula_sum '[Sm1 Co1 O3]'
_cell_volume [53.0291]
_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
[
Sm Sm0 1 0.5000 0.5000 0.5000 1
Co Co1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 0.804 | 0.131 | 0.2768 | 0.114 |
MP | ErPS4 | data_[Er16P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [10.7473]
_cell_length_b [10.7473]
_cell_length_c [19.0167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [ErPS4]
_chemical_formula_sum '[Er16 P16 S64]'
_cell_volume [2196.5219]
_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
[
Er Er0 8 0.0000 0.0000 0.0000 1
Er Er1 8 0.0000 0.0000 0.2500 1
P P2 16 0.0380 0.2500 0.8750 1
S S3 32 0.0642 0.2457 0.4655 1
S S4 32 0.0863 0.1358 0.6282 1
] | 2.166 | 0.0 | 0.4729 | 0.0 |
MP | Fe3P2(H2O3)4 | data_[Fe6P4H16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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/c]
_cell_length_a [9.3935]
_cell_length_b [4.7229]
_cell_length_c [10.6840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3P2(H2O3)4]
_chemical_formula_sum '[Fe6 P4 H16 O24]'
_cell_volume [466.3171]
_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
[
Fe Fe0 4 0.3293 0.5697 0.6721 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
P P2 4 0.2375 0.0314 0.4520 1
H H3 4 0.0615 0.5700 0.1464 1
H H4 4 0.0908 0.7105 0.7637 1
H H5 4 0.3909 0.0623 0.8304 1
H H6 4 0.4449 0.7153 0.4070 1
O O7 4 0.0977 0.6523 0.9066 1
O O8 4 0.1022 0.7400 0.6711 1
O O9 4 0.1985 0.2190 0.0348 1
O O10 4 0.2905 0.1469 0.3318 1
O O11 4 0.3580 0.6515 0.0314 1
O O12 4 0.4545 0.6100 0.3277 1
] | 3.908 | 0.001 | 0.612 | 0.0024 |
MP | BaBe2(BO3)2 | data_[Ba8Be16B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.4362]
_cell_length_b [11.8606]
_cell_length_c [13.0444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [BaBe2(BO3)2]
_chemical_formula_sum '[Ba8 Be16 B16 O48]'
_cell_volume [995.7642]
_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
[
Ba Ba0 8 0.0000 0.0000 0.0000 1
Be Be1 16 0.0000 0.0000 0.4075 1
B B2 16 0.0000 0.2141 0.5000 1
O O3 32 0.0454 0.2278 0.9112 1
O O4 16 0.0000 0.0973 0.5000 1
] | 5.382 | 0.0 | 0.6916 | 0.0 |
MP | Y2Mo(SeO4)3 | data_[Y4Mo2Se6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6032]
_cell_length_b [7.1820]
_cell_length_c [10.9268]
_cell_angle_alpha [84.8054]
_cell_angle_beta [73.1114]
_cell_angle_gamma [86.5410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y2Mo(SeO4)3]
_chemical_formula_sum '[Y4 Mo2 Se6 O24]'
_cell_volume [493.4922]
_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 0.2034 0.1832 0.1683 1
Y Y1 2 0.2674 0.3617 0.4906 1
Mo Mo2 2 0.2775 0.1070 0.7936 1
Se Se3 2 0.2022 0.6605 0.2165 1
Se Se4 2 0.2122 0.8601 0.5067 1
Se Se5 2 0.3419 0.6375 0.8579 1
O O6 2 0.0418 0.1918 0.3925 1
O O7 2 0.0586 0.8736 0.1960 1
O O8 2 0.0816 0.6004 0.3824 1
O O9 2 0.0995 0.4992 0.1487 1
O O10 2 0.1754 0.8293 0.8216 1
O O11 2 0.2147 0.1670 0.9549 1
O O12 2 0.2812 0.0400 0.5833 1
O O13 2 0.3080 0.3265 0.7003 1
O O14 2 0.3599 0.6619 0.5401 1
O O15 2 0.4252 0.3453 0.2703 1
O O16 2 0.4501 0.7286 0.9618 1
O O17 2 0.4517 0.9748 0.2329 1
] | 2.916 | 0.0 | 0.5415 | 0.0 |
MP | Li3MoP2O9 | data_[Li6Mo2P4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P1]
_cell_length_a [7.1750]
_cell_length_b [7.2160]
_cell_length_c [8.0197]
_cell_angle_alpha [88.7828]
_cell_angle_beta [63.7669]
_cell_angle_gamma [86.9398]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MoP2O9]
_chemical_formula_sum '[Li6 Mo2 P4 O18]'
_cell_volume [371.9223]
_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 0.1508 0.7424 0.8098 1
Li Li1 1 0.4103 0.6713 0.2510 1
Li Li2 1 0.5822 0.3344 0.7504 1
Li Li3 1 0.7698 0.0001 0.9991 1
Li Li4 1 0.9105 0.2509 0.1887 1
Li Li5 1 0.9976 0.5044 0.4982 1
Mo Mo6 1 0.0021 0.0043 0.4900 1
Mo Mo7 1 0.4909 0.9968 0.5098 1
P P8 1 0.0997 0.2970 0.7556 1
P P9 1 0.3944 0.2438 0.1949 1
P P10 1 0.6195 0.7579 0.8035 1
P P11 1 0.8774 0.7037 0.2451 1
O O12 1 0.0036 0.2414 0.6180 1
O O13 1 0.1038 0.5047 0.7504 1
O O14 1 0.1941 0.1177 0.2587 1
O O15 1 0.2354 0.8921 0.5321 1
O O16 1 0.3166 0.4274 0.2955 1
O O17 1 0.3383 0.2161 0.6631 1
O O18 1 0.4532 0.8544 0.7417 1
O O19 1 0.5091 0.2401 0.9864 1
O O20 1 0.5300 0.7621 0.0120 1
O O21 1 0.5423 0.1299 0.2669 1
O O22 1 0.6375 0.7708 0.3600 1
O O23 1 0.6959 0.5739 0.7021 1
O O24 1 0.7541 0.1019 0.4707 1
O O25 1 0.8101 0.8944 0.7335 1
O O26 1 0.8974 0.4956 0.2527 1
O O27 1 0.9522 0.8036 0.0605 1
O O28 1 0.9831 0.1966 0.9374 1
O O29 1 0.9962 0.7703 0.3619 1
] | 1.47 | 0.063 | 0.3895 | 0.0651 |
MP | Te6RhCl3 | data_[Te36Rh6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.7090]
_cell_length_b [14.7090]
_cell_length_c [9.9054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Te6RhCl3]
_chemical_formula_sum '[Te36 Rh6 Cl18]'
_cell_volume [1855.9616]
_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
[
Te Te0 36 0.0801 0.1735 0.0946 1
Rh Rh1 6 0.0000 0.0000 0.2500 1
Cl Cl2 18 0.0000 0.2648 0.7500 1
] | 1.09 | 0.0 | 0.3308 | 0.0 |
MP | B2S3 | data_[B12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.4566]
_cell_length_b [5.4566]
_cell_length_c [23.2864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [B2S3]
_chemical_formula_sum '[B12 S18]'
_cell_volume [600.4431]
_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
[
B B0 12 0.0000 0.0000 0.0836 1
S S1 18 0.0000 0.3317 0.2500 1
] | 1.531 | 0.105 | 0.3979 | 0.0964 |
MP | ReP4 | data_[Re8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.2694]
_cell_length_b [9.2936]
_cell_length_c [10.9368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ReP4]
_chemical_formula_sum '[Re8 P32]'
_cell_volume [637.2333]
_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
[
Re Re0 8 0.1219 0.1096 0.0755 1
P P1 8 0.0015 0.7093 0.0692 1
P P2 8 0.0618 0.2176 0.7360 1
P P3 8 0.1883 0.5524 0.7382 1
P P4 8 0.2451 0.5438 0.4185 1
] | 0.855 | 0.0 | 0.2872 | 0.0 |
MP | LiNi6P7O24 | data_[Li2Ni12P14O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2508]
_cell_length_b [26.3866]
_cell_length_c [6.4025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiNi6P7O24]
_chemical_formula_sum '[Li2 Ni12 P14 O48]'
_cell_volume [846.6870]
_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 0.1350 0.2500 0.4632 1
Ni Ni1 4 0.1248 0.6828 0.2747 1
Ni Ni2 4 0.1892 0.5478 0.6893 1
Ni Ni3 4 0.2036 0.0971 0.0883 1
P P4 4 0.2434 0.6671 0.8046 1
P P5 4 0.2895 0.5240 0.2047 1
P P6 4 0.3145 0.1105 0.6168 1
P P7 2 0.4640 0.2500 0.9054 1
O O8 4 0.0576 0.6642 0.9504 1
O O9 4 0.1071 0.6942 0.5897 1
O O10 4 0.1217 0.5483 0.9880 1
O O11 4 0.1372 0.0954 0.3863 1
O O12 4 0.1386 0.5226 0.3755 1
O O13 4 0.1421 0.1230 0.7680 1
O O14 4 0.3940 0.6185 0.7848 1
O O15 4 0.4149 0.0271 0.1723 1
O O16 4 0.4511 0.0582 0.7120 1
O O17 4 0.4851 0.6510 0.3855 1
O O18 4 0.4933 0.7031 0.9363 1
O O19 2 0.1684 0.2500 0.7771 1
O O20 2 0.3431 0.7500 0.2321 1
] | 4.041 | 0.014 | 0.6203 | 0.0199 |
MP | Ca5(AuN2)2 | data_[Ca20Au8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Au 2.5400 1.3500 1.0700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [8.0169]
_cell_length_b [8.0169]
_cell_length_c [13.1902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Ca5(AuN2)2]
_chemical_formula_sum '[Ca20 Au8 N16]'
_cell_volume [847.7424]
_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 16 0.1172 0.1726 0.5852 1
Ca Ca1 4 0.0000 0.5000 0.3685 1
Au Au2 8 0.1579 0.8421 0.7500 1
N N3 16 0.1116 0.2000 0.4050 1
] | 0.463 | 0.037 | 0.1949 | 0.0429 |
MP | Cu2Te2Cl2O5 | data_[Cu4Te4Cl4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [7.7524]
_cell_length_b [7.7524]
_cell_length_c [6.3919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Cu2Te2Cl2O5]
_chemical_formula_sum '[Cu4 Te4 Cl4 O10]'
_cell_volume [384.1488]
_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
[
Cu Cu0 4 0.2679 0.4556 0.1553 1
Te Te1 4 0.1735 0.3531 0.6384 1
Cl Cl2 4 0.0967 0.2249 0.1954 1
O O3 4 0.2301 0.5322 0.4440 1
O O4 4 0.3318 0.4139 0.8609 1
O O5 2 0.0000 0.5000 0.7776 1
] | 0.075 | 0.009 | 0.0516 | 0.014 |
MP | Rb3Sb2I9 | data_[Rb12Sb8I36]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.0396]
_cell_length_b [8.4474]
_cell_length_c [25.8704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Sb2I9]
_chemical_formula_sum '[Rb12 Sb8 I36]'
_cell_volume [2675.3810]
_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 0.2433 0.5175 0.7725 1
Rb Rb1 4 0.2505 0.5104 0.4319 1
Rb Rb2 4 0.2578 0.5252 0.1058 1
Sb Sb3 4 0.0040 0.0075 0.3418 1
Sb Sb4 4 0.4926 0.0087 0.1589 1
I I5 4 0.0230 0.6931 0.9394 1
I I6 4 0.0327 0.7021 0.2774 1
I I7 4 0.0341 0.7069 0.6097 1
I I8 4 0.2414 0.0573 0.4182 1
I I9 4 0.2511 0.0686 0.7482 1
I I10 4 0.2574 0.0666 0.0798 1
I I11 4 0.4614 0.6831 0.7556 1
I I12 4 0.4675 0.7224 0.0876 1
I I13 4 0.4735 0.7057 0.4214 1
] | 1.854 | 0.001 | 0.4385 | 0.0024 |
MP | Al2NiN3 | data_[Al8Ni4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.4043]
_cell_length_b [5.4888]
_cell_length_c [4.9715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Al2NiN3]
_chemical_formula_sum '[Al8 Ni4 N12]'
_cell_volume [256.6199]
_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
[
Al Al0 8 0.1691 0.1622 0.0077 1
Ni Ni1 4 0.0000 0.3537 0.5053 1
N N2 8 0.1702 0.1627 0.6282 1
N N3 4 0.0000 0.3207 0.1347 1
] | 0.009 | 0.323 | 0.0097 | 0.2199 |
MP | Tl4S3 | data_[Tl16S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3585]
_cell_length_b [13.1287]
_cell_length_c [8.1393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl4S3]
_chemical_formula_sum '[Tl16 S12]'
_cell_volume [869.1335]
_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
[
Tl Tl0 4 0.0873 0.5341 0.2765 1
Tl Tl1 4 0.1973 0.7100 0.9155 1
Tl Tl2 4 0.2929 0.2240 0.4599 1
Tl Tl3 4 0.4712 0.0019 0.2292 1
S S4 4 0.0387 0.1656 0.9157 1
S S5 4 0.2408 0.0278 0.4572 1
S S6 4 0.4917 0.2471 0.2559 1
] | 0.86 | 0.009 | 0.2882 | 0.014 |
MP | MgBe2Pt | data_[Mg2Be4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Be 1.5700 1.0500 0.5900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1288]
_cell_length_b [11.0488]
_cell_length_c [15.5885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgBe2Pt]
_chemical_formula_sum '[Mg2 Be4 Pt2]'
_cell_volume [1572.2826]
_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
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Be Be1 4 0.2257 0.5000 0.5000 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
] | 1.119 | 2.315 | 0.3357 | 0.7038 |
MP | NaTi2Ga5O12 | data_[Na2Ti4Ga10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.4636]
_cell_length_b [15.9364]
_cell_length_c [3.0274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [NaTi2Ga5O12]
_chemical_formula_sum '[Na2 Ti4 Ga10 O24]'
_cell_volume [456.5884]
_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 2 0.0000 0.5000 0.5000 1
Ti Ti1 4 0.2287 0.1428 0.5000 1
Ga Ga2 4 0.0086 0.3004 0.0000 1
Ga Ga3 4 0.1945 0.8529 0.5000 1
Ga Ga4 2 0.0000 0.0000 0.0000 1
O O5 4 0.1064 0.0536 0.5000 1
O O6 4 0.1080 0.3562 0.5000 1
O O7 4 0.1133 0.7450 0.5000 1
O O8 4 0.1382 0.9082 0.0000 1
O O9 4 0.1409 0.2036 0.0000 1
O O10 4 0.1438 0.6047 0.0000 1
] | 2.447 | 0.001 | 0.5006 | 0.0024 |
MP | HSN | data_[H16S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3342]
_cell_length_b [12.6106]
_cell_length_c [6.9644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HSN]
_chemical_formula_sum '[H16 S16 N16]'
_cell_volume [731.9562]
_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 0.2404 0.5544 0.5233 1
H H1 4 0.1523 0.7500 0.2070 1
H H2 4 0.1944 0.2500 0.3533 1
S S3 8 0.0388 0.1321 0.1729 1
S S4 8 0.1346 0.1321 0.7584 1
N N5 8 0.1577 0.0954 0.9890 1
N N6 4 0.0997 0.2500 0.2597 1
N N7 4 0.2246 0.2500 0.7188 1
] | 3.307 | 0.339 | 0.5715 | 0.2274 |
MP | PC2S2N3 | data_[P24C48S48N72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1121]
_cell_length_b [35.0736]
_cell_length_c [13.8853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PC2S2N3]
_chemical_formula_sum '[P24 C48 S48 N72]'
_cell_volume [3865.2510]
_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
[
P P0 4 0.0299 0.0336 0.2723 1
P P1 4 0.0779 0.5367 0.8665 1
P P2 4 0.0971 0.7202 0.4657 1
P P3 4 0.1178 0.7193 0.2695 1
P P4 4 0.1542 0.5274 0.6815 1
P P5 4 0.2108 0.7158 0.8796 1
C C6 4 0.0059 0.5745 0.5261 1
C C7 4 0.0108 0.1634 0.7187 1
C C8 4 0.1944 0.6641 0.1489 1
C C9 4 0.2149 0.0729 0.6053 1
C C10 4 0.2151 0.2343 0.3102 1
C C11 4 0.2213 0.1003 0.3091 1
C C12 4 0.2326 0.2047 0.0313 1
C C13 4 0.2712 0.5691 0.3216 1
C C14 4 0.2858 0.6716 0.6073 1
C C15 4 0.3279 0.5344 0.0375 1
C C16 4 0.4522 0.1948 0.5707 1
C C17 4 0.4846 0.5334 0.6440 1
S S18 4 0.0586 0.1078 0.0458 1
S S19 4 0.1458 0.1445 0.8009 1
S S20 4 0.1763 0.6297 0.0768 1
S S21 4 0.2568 0.1913 0.5540 1
S S22 4 0.3258 0.1374 0.3067 1
S S23 4 0.3373 0.0390 0.8802 1
S S24 4 0.3763 0.6392 0.6753 1
S S25 4 0.3966 0.0852 0.5981 1
S S26 4 0.4041 0.2453 0.3197 1
S S27 4 0.4179 0.1905 0.0639 1
S S28 4 0.4251 0.5899 0.3858 1
S S29 4 0.4626 0.5238 0.1309 1
N N30 4 0.0183 0.0067 0.3635 1
N N31 4 0.0499 0.5471 0.5786 1
N N32 4 0.0694 0.2251 0.3065 1
N N33 4 0.0710 0.0651 0.6097 1
N N34 4 0.0898 0.2165 0.0025 1
N N35 4 0.0931 0.6769 0.8487 1
N N36 4 0.0938 0.6968 0.3663 1
N N37 4 0.0975 0.0161 0.1816 1
N N38 4 0.1422 0.0714 0.3160 1
N N39 4 0.1430 0.5536 0.7740 1
N N40 4 0.1509 0.7359 0.9700 1
N N41 4 0.1564 0.5528 0.2679 1
N N42 4 0.2156 0.7409 0.7838 1
N N43 4 0.2179 0.6912 0.2051 1
N N44 4 0.2192 0.6981 0.5585 1
N N45 4 0.2259 0.5449 0.9659 1
N N46 4 0.3487 0.5285 0.6643 1
N N47 4 0.3958 0.6955 0.9198 1
] | 3.304 | 0.133 | 0.5713 | 0.1153 |
MP | Sr4Bi6Se13 | data_[Sr8Bi12Se26]
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_1/m]
_cell_length_a [17.2720]
_cell_length_b [4.2749]
_cell_length_c [18.7328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr4Bi6Se13]
_chemical_formula_sum '[Sr8 Bi12 Se26]'
_cell_volume [1383.1369]
_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
[
Sr Sr0 2 0.0132 0.7500 0.3403 1
Sr Sr1 2 0.2292 0.7500 0.1800 1
Sr Sr2 2 0.2429 0.2500 0.7290 1
Sr Sr3 2 0.4884 0.7500 0.2463 1
Bi Bi4 2 0.0102 0.2500 0.1197 1
Bi Bi5 2 0.1706 0.7500 0.5221 1
Bi Bi6 2 0.1871 0.2500 0.9556 1
Bi Bi7 2 0.3268 0.2500 0.3801 1
Bi Bi8 2 0.3935 0.7500 0.9812 1
Bi Bi9 2 0.4168 0.7500 0.5782 1
Se Se10 2 0.0696 0.2500 0.4854 1
Se Se11 2 0.0799 0.2500 0.8224 1
Se Se12 2 0.1055 0.7500 0.0393 1
Se Se13 2 0.1058 0.2500 0.2375 1
Se Se14 2 0.1238 0.7500 0.6652 1
Se Se15 2 0.2198 0.7500 0.3612 1
Se Se16 2 0.2647 0.7500 0.8740 1
Se Se17 2 0.3016 0.2500 0.5557 1
Se Se18 2 0.3047 0.2500 0.0613 1
Se Se19 2 0.3576 0.2500 0.2359 1
Se Se20 2 0.3835 0.7500 0.7227 1
Se Se21 2 0.4598 0.7500 0.4101 1
Se Se22 2 0.4788 0.2500 0.9129 1
] | 0.948 | 0.005 | 0.3053 | 0.0088 |
MP | KNaTiSi3(HO5)2 | data_[K4Na4Ti4Si12H8O40]
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
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
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 [6.4656]
_cell_length_b [11.4810]
_cell_length_c [12.8989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNaTiSi3(HO5)2]
_chemical_formula_sum '[K4 Na4 Ti4 Si12 H8 O40]'
_cell_volume [926.2277]
_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 0.3165 0.6177 0.1103 1
Na Na1 4 0.2134 0.5395 0.4031 1
Ti Ti2 4 0.1146 0.2276 0.7160 1
Si Si3 4 0.1526 0.0184 0.3409 1
Si Si4 4 0.2000 0.2365 0.4774 1
Si Si5 4 0.4175 0.6993 0.8477 1
H H6 4 0.3278 0.0314 0.1489 1
H H7 4 0.4463 0.5879 0.6491 1
O O8 4 0.0592 0.0623 0.6877 1
O O9 4 0.0651 0.2307 0.0633 1
O O10 4 0.1433 0.1881 0.8680 1
O O11 4 0.1500 0.0961 0.4480 1
O O12 4 0.1762 0.1043 0.2448 1
O O13 4 0.1958 0.7310 0.3009 1
O O14 4 0.3701 0.5618 0.8742 1
O O15 4 0.4015 0.5172 0.6058 1
O O16 4 0.4258 0.2029 0.7332 1
O O17 4 0.4598 0.2486 0.0324 1
] | 3.399 | 0.012 | 0.5781 | 0.0176 |
MP | NaH8CN5O3 | data_[Na4H32C4N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
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 [P-1]
_cell_length_a [5.9027]
_cell_length_b [10.1012]
_cell_length_c [12.4248]
_cell_angle_alpha [87.4919]
_cell_angle_beta [77.7044]
_cell_angle_gamma [78.7683]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH8CN5O3]
_chemical_formula_sum '[Na4 H32 C4 N20 O12]'
_cell_volume [709.9613]
_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 2 0.2081 0.1003 0.0082 1
Na Na1 2 0.2815 0.3996 0.5020 1
H H2 2 0.0040 0.9234 0.1846 1
H H3 2 0.0662 0.1267 0.6247 1
H H4 2 0.0967 0.7888 0.7827 1
H H5 2 0.1003 0.5261 0.1330 1
H H6 2 0.1432 0.5485 0.3159 1
H H7 2 0.1907 0.8198 0.1021 1
H H8 2 0.2004 0.6800 0.8617 1
H H9 2 0.2164 0.6713 0.6123 1
H H10 2 0.2471 0.6410 0.3833 1
H H11 2 0.2663 0.9821 0.6311 1
H H12 2 0.2874 0.3829 0.1616 1
H H13 2 0.3354 0.5618 0.6875 1
H H14 2 0.3671 0.8714 0.8719 1
H H15 2 0.3945 0.2842 0.7107 1
H H16 2 0.4368 0.8278 0.3682 1
H H17 2 0.4659 0.0345 0.1893 1
C C18 2 0.0668 0.0438 0.3644 1
C C19 2 0.4355 0.5485 0.1352 1
N N20 2 0.0213 0.1791 0.3761 1
N N21 2 0.0928 0.0309 0.6554 1
N N22 2 0.2172 0.4071 0.8847 1
N N23 2 0.2287 0.2098 0.3891 1
N N24 2 0.2444 0.4854 0.1670 1
N N25 2 0.2932 0.9916 0.3682 1
N N26 2 0.3437 0.5062 0.8527 1
N N27 2 0.3558 0.2995 0.9134 1
N N28 2 0.3882 0.0991 0.3850 1
N N29 2 0.4223 0.6761 0.0979 1
O O30 2 0.0708 0.9057 0.1056 1
O O31 2 0.1174 0.5902 0.3896 1
O O32 2 0.1301 0.7785 0.8569 1
O O33 2 0.3332 0.5849 0.6101 1
O O34 2 0.4828 0.9263 0.8828 1
O O35 2 0.4860 0.2712 0.6354 1
] | 4.259 | 0.051 | 0.6332 | 0.0552 |
MP | H12C3NF3 | data_[H48C12N4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6076]
_cell_length_b [9.9001]
_cell_length_c [6.4415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H12C3NF3]
_chemical_formula_sum '[H48 C12 N4 F12]'
_cell_volume [676.4680]
_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
[
H H0 8 0.0021 0.0375 0.2685 1
H H1 8 0.0986 0.6259 0.5524 1
H H2 8 0.1349 0.6251 0.8242 1
H H3 8 0.1392 0.1589 0.0392 1
H H4 8 0.2445 0.6407 0.1592 1
H H5 4 0.0079 0.2500 0.9329 1
H H6 4 0.0896 0.2500 0.3752 1
C C7 8 0.0588 0.6255 0.7094 1
C C8 4 0.0812 0.2500 0.0528 1
N N9 4 0.0187 0.2500 0.2607 1
F F10 8 0.1963 0.5653 0.2286 1
F F11 4 0.1952 0.2500 0.5684 1
] | 7.275 | 0.082 | 0.7681 | 0.0798 |
MP | MnC4IO4 | data_[Mn8C32I8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9058]
_cell_length_b [12.4238]
_cell_length_c [13.1909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnC4IO4]
_chemical_formula_sum '[Mn8 C32 I8 O32]'
_cell_volume [1538.6597]
_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
[
Mn Mn0 4 0.1033 0.6317 0.8129 1
Mn Mn1 4 0.3286 0.1320 0.7922 1
C C2 4 0.0925 0.5426 0.6944 1
C C3 4 0.1009 0.7225 0.9269 1
C C4 4 0.2389 0.5446 0.9031 1
C C5 4 0.2416 0.7139 0.7867 1
C C6 4 0.3167 0.0402 0.9021 1
C C7 4 0.3239 0.2242 0.6771 1
C C8 4 0.4627 0.2159 0.8871 1
C C9 4 0.4647 0.0468 0.7659 1
I I10 4 0.1122 0.2475 0.3220 1
I I11 4 0.1145 0.0142 0.6535 1
O O12 4 0.0888 0.0112 0.1221 1
O O13 4 0.1050 0.7213 0.4978 1
O O14 4 0.3135 0.5173 0.4705 1
O O15 4 0.3250 0.2194 0.1076 1
O O16 4 0.3274 0.0087 0.4596 1
O O17 4 0.3322 0.7357 0.2717 1
O O18 4 0.4480 0.0061 0.2507 1
O O19 4 0.4508 0.7325 0.0522 1
] | 2.366 | 0.512 | 0.4929 | 0.3004 |
MP | TeI | data_[Te8I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4146]
_cell_length_b [8.8242]
_cell_length_c [10.1807]
_cell_angle_alpha [76.7191]
_cell_angle_beta [89.8720]
_cell_angle_gamma [75.9780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeI]
_chemical_formula_sum '[Te8 I8]'
_cell_volume [712.6559]
_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 2 0.0131 0.9958 0.1970 1
Te Te1 2 0.1901 0.2411 0.1813 1
Te Te2 2 0.3141 0.7493 0.2802 1
Te Te3 2 0.4882 0.9947 0.1985 1
I I4 2 0.1764 0.2726 0.8134 1
I I5 2 0.1794 0.2925 0.4412 1
I I6 2 0.3143 0.7305 0.9134 1
I I7 2 0.3193 0.7120 0.5591 1
] | 0.779 | 0.007 | 0.2715 | 0.0115 |
MP | KZnBr3O2 | data_[K4Zn4Br12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0705]
_cell_length_b [14.6003]
_cell_length_c [8.8128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KZnBr3O2]
_chemical_formula_sum '[K4 Zn4 Br12 O8]'
_cell_volume [871.6932]
_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 0.2287 0.6865 0.5342 1
Zn Zn1 4 0.0148 0.5532 0.8422 1
Br Br2 4 0.1712 0.1686 0.3798 1
Br Br3 4 0.2301 0.0501 0.9029 1
Br Br4 4 0.3487 0.6070 0.8904 1
O O5 4 0.0152 0.7354 0.2369 1
O O6 4 0.0504 0.0755 0.4490 1
] | 1.899 | 0.263 | 0.4438 | 0.1902 |
MP | Lu2WO6 | data_[Lu8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.5830]
_cell_length_b [5.2962]
_cell_length_c [11.2894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Lu2WO6]
_chemical_formula_sum '[Lu8 W4 O24]'
_cell_volume [438.3079]
_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
[
Lu Lu0 4 0.2050 0.1835 0.5791 1
Lu Lu1 2 0.0000 0.2601 0.2500 1
Lu Lu2 2 0.5000 0.3150 0.2500 1
W W3 4 0.2771 0.2561 0.8857 1
O O4 4 0.0577 0.0413 0.8951 1
O O5 4 0.1523 0.4603 0.4311 1
O O6 4 0.2067 0.4605 0.7249 1
O O7 4 0.2899 0.0231 0.2701 1
O O8 4 0.3667 0.1486 0.0511 1
O O9 4 0.4863 0.3634 0.6150 1
] | 3.139 | 0.0 | 0.559 | 0.0 |
MP | Na4MnMo8O47 | data_[Na4Mn1Mo8O47]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0005]
_cell_length_b [9.4558]
_cell_length_c [11.6926]
_cell_angle_alpha [100.0833]
_cell_angle_beta [102.1440]
_cell_angle_gamma [91.9059]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4MnMo8O47]
_chemical_formula_sum '[Na4 Mn1 Mo8 O47]'
_cell_volume [955.2798]
_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 2 0.2472 0.6300 0.3814 1
Na Na1 2 0.4779 0.3646 0.0858 1
Mn Mn2 1 0.0000 0.0000 0.5000 1
Mo Mo3 2 0.0608 0.5813 0.8757 1
Mo Mo4 2 0.1191 0.1470 0.9765 1
Mo Mo5 2 0.1335 0.2043 0.2878 1
Mo Mo6 2 0.2414 0.9034 0.1500 1
O O7 2 0.0258 0.5531 0.2435 1
O O8 2 0.0375 0.0031 0.1305 1
O O9 2 0.0562 0.7287 0.7693 1
O O10 2 0.0591 0.5364 0.5266 1
O O11 2 0.0813 0.1002 0.3912 1
O O12 2 0.0995 0.7793 0.0215 1
O O13 2 0.1213 0.8668 0.4839 1
O O14 2 0.1594 0.2824 0.1234 1
O O15 2 0.1824 0.2421 0.8821 1
O O16 2 0.2369 0.3563 0.3771 1
O O17 2 0.2434 0.8060 0.2616 1
O O18 2 0.2558 0.5619 0.8947 1
O O19 2 0.2700 0.0294 0.0127 1
O O20 2 0.2761 0.1910 0.6588 1
O O21 2 0.3019 0.0867 0.2501 1
O O22 2 0.3025 0.3200 0.6627 1
O O23 2 0.3451 0.8696 0.7471 1
O O24 2 0.3761 0.7452 0.7137 1
O O25 2 0.4017 0.5385 0.2267 1
O O26 2 0.4264 0.8169 0.1028 1
O O27 2 0.4427 0.1389 0.5565 1
O O28 2 0.4678 0.6848 0.1175 1
O O29 2 0.4703 0.2679 0.5576 1
O O30 1 0.0000 0.5000 0.0000 1
] | 0.02 | 0.42 | 0.0183 | 0.2633 |
MP | Ba(LaSe2)2 | data_[Ba4La8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.3383]
_cell_length_b [9.3383]
_cell_length_c [9.2802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ba(LaSe2)2]
_chemical_formula_sum '[Ba4 La8 Se16]'
_cell_volume [809.2655]
_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 0.0000 0.5000 1
La La1 8 0.1263 0.7500 0.1250 1
Se Se2 16 0.0783 0.6680 0.4381 1
] | 1.76 | 0.001 | 0.4273 | 0.0024 |
MP | NaFe3H6(SO7)2 | data_[Na3Fe9H18S6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4117]
_cell_length_b [7.4117]
_cell_length_c [16.7433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaFe3H6(SO7)2]
_chemical_formula_sum '[Na3 Fe9 H18 S6 O42]'
_cell_volume [796.5354]
_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
[
Na Na0 3 0.0000 0.0000 0.0000 1
Fe Fe1 9 0.0000 0.5000 0.5000 1
H H2 18 0.0592 0.5296 0.2237 1
S S3 6 0.0000 0.0000 0.3128 1
O O4 18 0.0830 0.5415 0.7986 1
O O5 18 0.1098 0.2196 0.7169 1
O O6 6 0.0000 0.0000 0.4011 1
] | 1.882 | 0.0 | 0.4418 | 0.0 |
MP | MnSb2Pb5O11 | data_[Mn4Sb8Pb20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.2200]
_cell_length_b [11.6982]
_cell_length_c [11.1417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MnSb2Pb5O11]
_chemical_formula_sum '[Mn4 Sb8 Pb20 O44]'
_cell_volume [1201.7110]
_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 0.0000 0.4123 0.2500 1
Sb Sb1 8 0.1753 0.5000 0.0000 1
Pb Pb2 8 0.0000 0.2202 0.0246 1
Pb Pb3 8 0.2255 0.2847 0.7500 1
Pb Pb4 4 0.0000 0.0013 0.2500 1
O O5 16 0.1621 0.3616 0.1080 1
O O6 16 0.1844 0.0771 0.1074 1
O O7 8 0.0000 0.4385 0.6017 1
O O8 4 0.0000 0.2016 0.2500 1
] | 1.442 | 0.0 | 0.3856 | 0.0 |
MP | K4Ta2S11 | data_[K16Ta8S44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.5246]
_cell_length_b [7.5664]
_cell_length_c [18.4325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K4Ta2S11]
_chemical_formula_sum '[K16 Ta8 S44]'
_cell_volume [1886.2601]
_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 0.0370 0.2185 0.1715 1
K K1 4 0.0920 0.1850 0.4688 1
K K2 4 0.2158 0.7918 0.3202 1
K K3 4 0.2277 0.6715 0.0676 1
Ta Ta4 4 0.0559 0.2591 0.9122 1
Ta Ta5 4 0.1174 0.1985 0.7307 1
S S6 4 0.0147 0.0295 0.8198 1
S S7 4 0.0176 0.4643 0.8106 1
S S8 4 0.0437 0.7542 0.1724 1
S S9 4 0.0708 0.3922 0.6253 1
S S10 4 0.0886 0.7454 0.4733 1
S S11 4 0.0939 0.5755 0.8979 1
S S12 4 0.1523 0.0177 0.9677 1
S S13 4 0.1707 0.2601 0.0198 1
S S14 4 0.1831 0.9668 0.6704 1
S S15 4 0.2349 0.2213 0.8352 1
S S16 4 0.2399 0.3952 0.2490 1
] | 1.721 | 0.013 | 0.4225 | 0.0188 |
MP | ZrSnN2 | data_[Zr2Sn2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9966]
_cell_length_b [3.9966]
_cell_length_c [8.0682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ZrSnN2]
_chemical_formula_sum '[Zr2 Sn2 N4]'
_cell_volume [128.8715]
_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
[
Zr Zr0 2 0.0000 0.5000 0.6062 1
Sn Sn1 2 0.0000 0.5000 0.1314 1
N N2 2 0.0000 0.0000 0.5000 1
N N3 2 0.0000 0.5000 0.8688 1
] | 0.649 | 0.174 | 0.2425 | 0.1408 |
MP | Zn2Fe7O12 | data_[Zn8Fe28O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.0625]
_cell_length_b [6.0625]
_cell_length_c [25.7113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Zn2Fe7O12]
_chemical_formula_sum '[Zn8 Fe28 O48]'
_cell_volume [944.9995]
_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 8 0.0000 0.0000 0.1664 1
Fe Fe1 16 0.0000 0.2499 0.9582 1
Fe Fe2 8 0.0000 0.2500 0.6250 1
Fe Fe3 4 0.0000 0.0000 0.5000 1
O O4 16 0.0000 0.2254 0.7041 1
O O5 16 0.0000 0.2292 0.3717 1
O O6 16 0.0000 0.2292 0.0382 1
] | 1.159 | 0.007 | 0.3424 | 0.0115 |
MP | Rb2TlInCl6 | data_[Rb8Tl4In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1774]
_cell_length_b [11.1774]
_cell_length_c [11.1774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2TlInCl6]
_chemical_formula_sum '[Rb8 Tl4 In4 Cl24]'
_cell_volume [1396.4373]
_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
Tl Tl1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2280 1
] | 2.396 | 0.0 | 0.4958 | 0.0 |
MP | Li4V3Sb5O16 | data_[Li4V3Sb5O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2161]
_cell_length_b [6.2829]
_cell_length_c [10.3859]
_cell_angle_alpha [88.5587]
_cell_angle_beta [89.9568]
_cell_angle_gamma [62.7705]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Sb5O16]
_chemical_formula_sum '[Li4 V3 Sb5 O16]'
_cell_volume [360.5357]
_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 0.0006 0.9832 0.9930 1
Li Li1 1 0.0084 0.9915 0.5006 1
Li Li2 1 0.3130 0.3482 0.4035 1
Li Li3 1 0.6641 0.6615 0.8782 1
V V4 1 0.1735 0.6633 0.7181 1
V V5 1 0.6590 0.1799 0.7127 1
V V6 1 0.8278 0.8396 0.2214 1
Sb Sb7 1 0.1614 0.1745 0.7165 1
Sb Sb8 1 0.3313 0.8290 0.2159 1
Sb Sb9 1 0.3689 0.2957 0.9930 1
Sb Sb10 1 0.6899 0.6751 0.5064 1
Sb Sb11 1 0.8261 0.3536 0.2168 1
O O12 1 0.0268 0.4778 0.8172 1
O O13 1 0.0296 0.9729 0.3233 1
O O14 1 0.1294 0.7092 0.1195 1
O O15 1 0.2139 0.0975 0.0803 1
O O16 1 0.2900 0.8727 0.6178 1
O O17 1 0.3274 0.3311 0.6096 1
O O18 1 0.4742 0.0447 0.8329 1
O O19 1 0.4956 0.4814 0.8091 1
O O20 1 0.4978 0.5061 0.3143 1
O O21 1 0.5064 0.9713 0.3215 1
O O22 1 0.6420 0.6852 0.1096 1
O O23 1 0.6962 0.1307 0.0958 1
O O24 1 0.8435 0.8503 0.6094 1
O O25 1 0.8615 0.3026 0.5995 1
O O26 1 0.9480 0.5619 0.3581 1
O O27 1 0.9932 0.0097 0.8139 1
] | 1.274 | 0.088 | 0.3607 | 0.0842 |
MP | Bi19(S9Br)3 | data_[Bi114S162Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [27.0399]
_cell_length_b [27.0399]
_cell_length_c [12.1285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Bi19(S9Br)3]
_chemical_formula_sum '[Bi114 S162 Br18]'
_cell_volume [7679.7639]
_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
[
Bi Bi0 9 0.0304 0.4520 0.0834 1
Bi Bi1 9 0.0309 0.4532 0.7509 1
Bi Bi2 9 0.0315 0.4528 0.4210 1
Bi Bi3 9 0.0593 0.8842 0.9147 1
Bi Bi4 9 0.0645 0.8849 0.2563 1
Bi Bi5 9 0.0656 0.8855 0.5811 1
Bi Bi6 9 0.1189 0.7548 0.5856 1
Bi Bi7 9 0.1193 0.7554 0.9203 1
Bi Bi8 9 0.1201 0.7550 0.2493 1
Bi Bi9 9 0.1751 0.0594 0.4163 1
Bi Bi10 9 0.1795 0.0640 0.7580 1
Bi Bi11 9 0.1804 0.0659 0.0813 1
Bi Bi12 3 0.0000 0.0000 0.1545 1
Bi Bi13 3 0.0000 0.0000 0.6494 1
S S14 9 0.0423 0.2221 0.5856 1
S S15 9 0.0424 0.2216 0.2521 1
S S16 9 0.0425 0.2197 0.9167 1
S S17 9 0.0457 0.1133 0.7474 1
S S18 9 0.0475 0.1173 0.0857 1
S S19 9 0.0476 0.1160 0.4196 1
S S20 9 0.0526 0.5587 0.4187 1
S S21 9 0.0527 0.5586 0.0837 1
S S22 9 0.0538 0.5596 0.7507 1
S S23 9 0.1133 0.0672 0.2481 1
S S24 9 0.1160 0.0683 0.9198 1
S S25 9 0.1180 0.0707 0.5868 1
S S26 9 0.1535 0.7087 0.7522 1
S S27 9 0.1544 0.7095 0.4181 1
S S28 9 0.1561 0.7090 0.0833 1
S S29 9 0.1602 0.3863 0.2503 1
S S30 9 0.1609 0.3867 0.9200 1
S S31 9 0.1610 0.3864 0.5852 1
Br Br32 9 0.0000 0.6666 0.0868 1
Br Br33 9 0.0001 0.3336 0.9186 1
] | 1.329 | 0.011 | 0.3691 | 0.0164 |
MP | KLiTe | data_[K2Li2Te2]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.8685]
_cell_length_b [4.8685]
_cell_length_c [7.7615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KLiTe]
_chemical_formula_sum '[K2 Li2 Te2]'
_cell_volume [183.9668]
_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 2 0.0000 0.5000 0.3331 1
Li Li1 2 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.5000 0.8014 1
] | 2.413 | 0.0 | 0.4974 | 0.0 |
MP | EuEr2O4 | data_[Eu4Er8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9892]
_cell_length_b [3.3850]
_cell_length_c [11.8697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [EuEr2O4]
_chemical_formula_sum '[Eu4 Er8 O16]'
_cell_volume [401.3619]
_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
[
Eu Eu0 4 0.2481 0.2500 0.6492 1
Er Er1 4 0.0764 0.2500 0.3895 1
Er Er2 4 0.0778 0.2500 0.8880 1
O O3 4 0.0142 0.7500 0.2837 1
O O4 4 0.0762 0.2500 0.0779 1
O O5 4 0.1265 0.7500 0.5204 1
O O6 4 0.2121 0.7500 0.8255 1
] | 0.417 | 0.025 | 0.1817 | 0.0315 |
MP | Ca3Mg3(PO4)4 | data_[Ca36Mg36P48O192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.1493]
_cell_length_b [10.1188]
_cell_length_c [17.3410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Mg3(PO4)4]
_chemical_formula_sum '[Ca36 Mg36 P48 O192]'
_cell_volume [4000.4386]
_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
[
Ca Ca0 8 0.0679 0.1115 0.5892 1
Ca Ca1 8 0.0892 0.4192 0.1088 1
Ca Ca2 8 0.1583 0.0474 0.4353 1
Ca Ca3 8 0.1873 0.3484 0.9334 1
Ca Ca4 4 0.0000 0.1021 0.7500 1
Mg Mg5 8 0.0807 0.4096 0.4490 1
Mg Mg6 8 0.1073 0.1493 0.2352 1
Mg Mg7 8 0.2340 0.3831 0.7249 1
Mg Mg8 8 0.2369 0.1325 0.6300 1
Mg Mg9 4 0.0000 0.4264 0.2500 1
P P10 8 0.0015 0.3537 0.9042 1
P P11 8 0.0267 0.1381 0.3792 1
P P12 8 0.1381 0.4202 0.2865 1
P P13 8 0.1632 0.1149 0.7759 1
P P14 8 0.1845 0.1196 0.1004 1
P P15 8 0.1944 0.3783 0.5248 1
O O16 8 0.0111 0.4597 0.6609 1
O O17 8 0.0123 0.2166 0.8710 1
O O18 8 0.0204 0.2905 0.3827 1
O O19 8 0.0335 0.0770 0.1583 1
O O20 8 0.0497 0.0755 0.4596 1
O O21 8 0.0529 0.4007 0.9682 1
O O22 8 0.0557 0.3471 0.5584 1
O O23 8 0.0725 0.0963 0.3276 1
O O24 8 0.0809 0.3475 0.2429 1
O O25 8 0.1009 0.1223 0.7270 1
O O26 8 0.1227 0.4974 0.3572 1
O O27 8 0.1433 0.2062 0.1393 1
O O28 8 0.1521 0.2742 0.4801 1
O O29 8 0.1571 0.4947 0.0300 1
O O30 8 0.1580 0.0217 0.5796 1
O O31 8 0.1589 0.4901 0.7238 1
O O32 8 0.1644 0.1617 0.8608 1
O O33 8 0.1823 0.0357 0.2824 1
O O34 8 0.1830 0.3105 0.3136 1
O O35 8 0.1996 0.1823 0.0257 1
O O36 8 0.2075 0.1897 0.7339 1
O O37 8 0.2223 0.3298 0.6074 1
O O38 8 0.2441 0.4173 0.4795 1
O O39 8 0.2444 0.0872 0.1559 1
] | 5.176 | 0.007 | 0.6818 | 0.0115 |
MP | PaInO4 | data_[Pa4In4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.3312]
_cell_length_b [5.3312]
_cell_length_c [10.7575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [PaInO4]
_chemical_formula_sum '[Pa4 In4 O16]'
_cell_volume [305.7515]
_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
[
Pa Pa0 4 0.0000 0.0000 0.0000 1
In In1 4 0.0000 0.0000 0.5000 1
O O2 16 0.2451 0.2500 0.1250 1
] | 2.171 | 0.0 | 0.4734 | 0.0 |
MP | Ag3SBr | data_[Ag24S8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.9790]
_cell_length_b [9.7977]
_cell_length_c [9.9171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ag3SBr]
_chemical_formula_sum '[Ag24 S8 Br8]'
_cell_volume [969.6110]
_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
[
Ag Ag0 8 0.0000 0.2574 0.0207 1
Ag Ag1 8 0.2082 0.5000 0.0000 1
Ag Ag2 8 0.2110 0.2361 0.2500 1
S S3 8 0.2500 0.2500 0.0000 1
Br Br4 4 0.0000 0.0328 0.2500 1
Br Br5 4 0.0000 0.4959 0.7500 1
] | 0.296 | 0.098 | 0.1434 | 0.0914 |
MP | LiCoAsO4 | data_[Li4Co4As4O16]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8244]
_cell_length_b [6.0028]
_cell_length_c [8.2233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiCoAsO4]
_chemical_formula_sum '[Li4 Co4 As4 O16]'
_cell_volume [287.5117]
_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 0.2500 0.2500 0.7500 1
Co Co1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.2500 0.1307 1
O O3 8 0.0000 0.0102 0.2473 1
O O4 8 0.2426 0.2500 0.0046 1
] | 2.031 | 0.021 | 0.4586 | 0.0275 |
MP | SbHC2O5 | data_[Sb4H4C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
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 [P2_12_12_1]
_cell_length_a [6.0298]
_cell_length_b [6.4963]
_cell_length_c [11.3756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SbHC2O5]
_chemical_formula_sum '[Sb4 H4 C8 O20]'
_cell_volume [445.6017]
_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
[
Sb Sb0 4 0.0724 0.0160 0.4999 1
H H1 4 0.1032 0.3972 0.5355 1
C C2 4 0.1442 0.0513 0.7733 1
C C3 4 0.1443 0.0520 0.2265 1
O O4 4 0.0023 0.6032 0.2003 1
O O5 4 0.0025 0.6058 0.7989 1
O O6 4 0.1277 0.0728 0.8854 1
O O7 4 0.1332 0.0830 0.1156 1
O O8 4 0.2107 0.2992 0.5017 1
] | 2.839 | 0.035 | 0.5352 | 0.0411 |
MP | La2AgSb3 | data_[La2Ag1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.9769]
_cell_length_b [7.9769]
_cell_length_c [34.4447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [La2AgSb3]
_chemical_formula_sum '[La2 Ag1 Sb3]'
_cell_volume [2191.7526]
_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
[
La La0 2 0.5000 0.5000 0.2387 1
Ag Ag1 1 0.5000 0.5000 0.0000 1
Sb Sb2 2 0.5000 0.5000 0.3179 1
Sb Sb3 1 0.5000 0.5000 0.5000 1
] | 0.07 | 3.042 | 0.0489 | 0.7955 |
MP | ZrH12N5F4 | data_[Zr4H48N20F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [9.1628]
_cell_length_b [9.1628]
_cell_length_c [10.8500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [ZrH12N5F4]
_chemical_formula_sum '[Zr4 H48 N20 F16]'
_cell_volume [910.9331]
_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
[
Zr Zr0 4 0.0000 0.0000 0.2500 1
H H1 16 0.0375 0.3019 0.1760 1
H H2 16 0.0653 0.2015 0.0496 1
H H3 16 0.2009 0.2321 0.1471 1
N N4 16 0.0909 0.2134 0.1413 1
N N5 4 0.0000 0.5000 0.3346 1
F F6 16 0.0713 0.1648 0.8667 1
] | 2.167 | 0.203 | 0.473 | 0.1577 |
MP | Ba2P6O17 | data_[Ba4P12O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4800]
_cell_length_b [13.7185]
_cell_length_c [7.5232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2P6O17]
_chemical_formula_sum '[Ba4 P12 O34]'
_cell_volume [745.4054]
_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
[
Ba Ba0 2 0.1200 0.7818 0.7978 1
Ba Ba1 2 0.1688 0.9934 0.2167 1
P P2 2 0.0065 0.5539 0.3193 1
P P3 2 0.0593 0.2716 0.7487 1
P P4 2 0.3837 0.4644 0.3387 1
P P5 2 0.3857 0.2512 0.3367 1
P P6 2 0.3961 0.5614 0.9951 1
P P7 2 0.4743 0.2400 0.7577 1
O O8 2 0.0312 0.1578 0.7883 1
O O9 2 0.0340 0.0605 0.4981 1
O O10 2 0.0430 0.3273 0.9150 1
O O11 2 0.0555 0.8035 0.4355 1
O O12 2 0.0783 0.9791 0.8234 1
O O13 2 0.2022 0.5996 0.9313 1
O O14 2 0.2193 0.1886 0.2633 1
O O15 2 0.2356 0.5425 0.3606 1
O O16 2 0.2766 0.2817 0.7439 1
O O17 2 0.2932 0.3602 0.3558 1
O O18 2 0.3720 0.8050 0.1472 1
O O19 2 0.3912 0.4682 0.1302 1
O O20 2 0.4344 0.9773 0.5300 1
O O21 2 0.4635 0.7610 0.7566 1
O O22 2 0.4741 0.1363 0.8482 1
O O23 2 0.4780 0.2200 0.5511 1
O O24 2 0.4949 0.0321 0.1342 1
] | 5.465 | 0.002 | 0.6955 | 0.0042 |
MP | SeO2 | data_[Se8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.7129]
_cell_length_b [8.7129]
_cell_length_c [5.2031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [SeO2]
_chemical_formula_sum '[Se8 O16]'
_cell_volume [394.9889]
_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
[
Se Se0 8 0.1326 0.7872 0.5000 1
O O1 8 0.0539 0.1798 0.5000 1
O O2 8 0.1381 0.6381 0.2500 1
] | 3.287 | 0.0 | 0.57 | 0.0 |
MP | Li2SbSO4F3 | data_[Li8Sb4S4O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
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_12_12_1]
_cell_length_a [5.1341]
_cell_length_b [8.7397]
_cell_length_c [13.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2SbSO4F3]
_chemical_formula_sum '[Li8 Sb4 S4 O16 F12]'
_cell_volume [584.1255]
_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 0.0041 0.2894 0.4461 1
Li Li1 4 0.0414 0.9926 0.7789 1
Sb Sb2 4 0.0568 0.9422 0.5261 1
S S3 4 0.0272 0.7037 0.3222 1
O O4 4 0.0235 0.1188 0.0760 1
O O5 4 0.1557 0.8529 0.3536 1
O O6 4 0.2071 0.6134 0.2594 1
O O7 4 0.2250 0.2303 0.2291 1
F F8 4 0.1101 0.0868 0.6464 1
F F9 4 0.2080 0.6114 0.0195 1
F F10 4 0.2247 0.8981 0.9551 1
] | 4.463 | 0.075 | 0.6448 | 0.0745 |
MP | FeBi6P2(O7F)2 | data_[Fe4Bi24P8O56F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
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 [16.7967]
_cell_length_b [5.5989]
_cell_length_c [16.9813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeBi6P2(O7F)2]
_chemical_formula_sum '[Fe4 Bi24 P8 O56 F8]'
_cell_volume [1500.5270]
_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 0.0000 0.0000 0.0000 1
Bi Bi1 8 0.0616 0.4895 0.6729 1
Bi Bi2 8 0.1103 0.0005 0.8268 1
Bi Bi3 8 0.1991 0.0335 0.6658 1
P P4 8 0.1441 0.5100 0.0038 1
O O5 8 0.0589 0.1133 0.6149 1
O O6 8 0.0858 0.2951 0.4502 1
O O7 8 0.1002 0.7191 0.5146 1
O O8 8 0.1683 0.2348 0.2572 1
O O9 8 0.1696 0.2678 0.7590 1
O O10 8 0.2099 0.4061 0.5863 1
O O11 4 0.0000 0.2167 0.2500 1
O O12 4 0.0000 0.2856 0.7500 1
F F13 8 0.1995 0.4331 0.9459 1
] | 2.102 | 0.083 | 0.4662 | 0.0805 |
MP | K2In3AgSe6 | data_[K16In24Ag8Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9155]
_cell_length_b [11.8882]
_cell_length_c [21.8088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2In3AgSe6]
_chemical_formula_sum '[K16 In24 Ag8 Se48]'
_cell_volume [3059.0647]
_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 8 0.0712 0.3215 0.0827 1
K K1 8 0.1561 0.0513 0.4172 1
In In2 8 0.0351 0.3148 0.8881 1
In In3 8 0.2141 0.0633 0.6124 1
In In4 8 0.2465 0.3134 0.7500 1
Ag Ag5 4 0.0000 0.0648 0.7500 1
Ag Ag6 4 0.0000 0.4374 0.2500 1
Se Se7 8 0.0491 0.1669 0.5403 1
Se Se8 8 0.1007 0.0739 0.1754 1
Se Se9 8 0.1172 0.4459 0.6748 1
Se Se10 8 0.1397 0.2997 0.3248 1
Se Se11 8 0.1546 0.1825 0.8254 1
Se Se12 8 0.1568 0.4615 0.9599 1
] | 1.489 | 0.0 | 0.3921 | 0.0 |
MP | Ce5C2Cl9 | data_[Ce10C4Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6607]
_cell_length_b [8.9453]
_cell_length_c [11.7770]
_cell_angle_alpha [94.4282]
_cell_angle_beta [94.3832]
_cell_angle_gamma [114.6868]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ce5C2Cl9]
_chemical_formula_sum '[Ce10 C4 Cl18]'
_cell_volume [820.5626]
_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
[
Ce Ce0 2 0.1309 0.8269 0.5177 1
Ce Ce1 2 0.1578 0.2522 0.7761 1
Ce Ce2 2 0.1668 0.8504 0.9919 1
Ce Ce3 2 0.2412 0.6392 0.2344 1
Ce Ce4 2 0.3498 0.1222 0.3063 1
C C5 2 0.1364 0.8423 0.3159 1
C C6 2 0.1487 0.8547 0.1920 1
Cl Cl7 2 0.0266 0.1539 0.2606 1
Cl Cl8 2 0.1178 0.5566 0.7449 1
Cl Cl9 2 0.1859 0.1874 0.0170 1
Cl Cl10 2 0.2129 0.1872 0.5345 1
Cl Cl11 2 0.2455 0.5838 0.4742 1
Cl Cl12 2 0.3908 0.0161 0.7531 1
Cl Cl13 2 0.4077 0.7077 0.0263 1
Cl Cl14 2 0.4840 0.4764 0.2686 1
Cl Cl15 1 0.0000 0.5000 0.0000 1
Cl Cl16 1 0.5000 0.0000 0.5000 1
] | 0.088 | 0.058 | 0.0584 | 0.061 |
MP | SmBN2 | data_[Sm18B18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.0449]
_cell_length_b [12.0449]
_cell_length_c [6.8731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [SmBN2]
_chemical_formula_sum '[Sm18 B18 N36]'
_cell_volume [863.5590]
_cell_formula_units_Z [18]
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 18 0.0000 0.4542 0.2500 1
B B1 18 0.0000 0.1205 0.2500 1
N N2 18 0.0000 0.1236 0.7500 1
N N3 18 0.0000 0.2431 0.2500 1
] | 2.37 | 0.0 | 0.4933 | 0.0 |
MP | CuH10C2(NCl2)2 | data_[Cu2H20C4N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2559]
_cell_length_b [7.4535]
_cell_length_c [7.2214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH10C2(NCl2)2]
_chemical_formula_sum '[Cu2 H20 C4 N4 Cl8]'
_cell_volume [444.3677]
_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
[
Cu Cu0 2 0.5000 0.0000 0.5000 1
H H1 4 0.0549 0.0435 0.2009 1
H H2 4 0.0652 0.1950 0.0103 1
H H3 4 0.2392 0.6560 0.5387 1
H H4 4 0.2490 0.5142 0.3591 1
H H5 4 0.3187 0.0518 0.0706 1
C C6 4 0.0665 0.0526 0.0493 1
N N7 4 0.2284 0.5213 0.5013 1
Cl Cl8 4 0.2211 0.5420 0.0305 1
Cl Cl9 4 0.4600 0.2057 0.2676 1
] | 0.234 | 0.051 | 0.1213 | 0.0552 |
MP | CdGeAs2 | data_[Cd4Ge4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.0680]
_cell_length_b [6.0680]
_cell_length_c [11.4725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CdGeAs2]
_chemical_formula_sum '[Cd4 Ge4 As8]'
_cell_volume [422.4281]
_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
[
Cd Cd0 4 0.0000 0.0000 0.5000 1
Ge Ge1 4 0.0000 0.0000 0.0000 1
As As2 8 0.2225 0.2500 0.1250 1
] | 0.009 | 0.0 | 0.0097 | 0.0 |
MP | Na2MgZn5(AsO4)6 | data_[Na4Mg2Zn10As12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.2356]
_cell_length_b [12.3751]
_cell_length_c [6.9003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2MgZn5(AsO4)6]
_chemical_formula_sum '[Na4 Mg2 Zn10 As12 O48]'
_cell_volume [961.4056]
_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 2 0.0000 0.0094 0.5000 1
Na Na1 2 0.0000 0.9907 0.0000 1
Mg Mg2 2 0.0000 0.7172 0.5000 1
Zn Zn3 4 0.2086 0.8414 0.3718 1
Zn Zn4 4 0.2092 0.1584 0.8722 1
Zn Zn5 2 0.0000 0.2836 0.0000 1
As As6 4 0.2242 0.1137 0.3650 1
As As7 4 0.2246 0.8858 0.8645 1
As As8 2 0.0000 0.3114 0.5000 1
As As9 2 0.0000 0.6893 0.0000 1
O O10 4 0.0347 0.7666 0.2259 1
O O11 4 0.0350 0.2328 0.7254 1
O O12 4 0.1177 0.6055 0.0164 1
O O13 4 0.1178 0.3948 0.5166 1
O O14 4 0.1271 0.4054 0.0843 1
O O15 4 0.1284 0.5953 0.5861 1
O O16 4 0.1466 0.9956 0.3458 1
O O17 4 0.1473 0.0041 0.8456 1
O O18 4 0.1508 0.8226 0.6236 1
O O19 4 0.1515 0.1771 0.1231 1
O O20 4 0.2106 0.1894 0.5662 1
O O21 4 0.2110 0.8108 0.0662 1
] | 0.034 | 0.104 | 0.0279 | 0.0957 |
MP | KNaMg2Si4(O5F)2 | data_[K2Na2Mg4Si8O20F4]
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
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3504]
_cell_length_b [9.1729]
_cell_length_c [10.4286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNaMg2Si4(O5F)2]
_chemical_formula_sum '[K2 Na2 Mg4 Si8 O20 F4]'
_cell_volume [501.8120]
_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 2 0.0000 0.5000 0.0000 1
Na Na1 2 0.0000 0.0000 0.5000 1
Mg Mg2 4 0.0000 0.3340 0.5000 1
Si Si3 8 0.0811 0.1701 0.2274 1
O O4 8 0.1407 0.1817 0.3835 1
O O5 8 0.1919 0.2526 0.8387 1
O O6 4 0.0520 0.0000 0.1709 1
F F7 4 0.0947 0.5000 0.3926 1
] | 5.211 | 0.0 | 0.6835 | 0.0 |
MP | K2B5H5O11 | data_[K8B20H20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [Pna2_1]
_cell_length_a [12.5747]
_cell_length_b [6.7572]
_cell_length_c [11.6658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K2B5H5O11]
_chemical_formula_sum '[K8 B20 H20 O44]'
_cell_volume [991.2395]
_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 0.0427 0.1458 0.9943 1
K K1 4 0.2476 0.9917 0.6943 1
B B2 4 0.0208 0.3878 0.5165 1
B B3 4 0.1626 0.1629 0.4380 1
B B4 4 0.2107 0.4942 0.5294 1
B B5 4 0.2219 0.0423 0.2418 1
B B6 4 0.2225 0.8101 0.4000 1
H H7 4 0.0063 0.2283 0.2779 1
H H8 4 0.0162 0.8637 0.2214 1
H H9 4 0.0636 0.6862 0.6753 1
H H10 4 0.0708 0.2948 0.7407 1
H H11 4 0.1391 0.6622 0.0096 1
O O12 4 0.0017 0.2487 0.7699 1
O O13 4 0.0474 0.8070 0.7203 1
O O14 4 0.0490 0.2157 0.4620 1
O O15 4 0.0848 0.5639 0.0353 1
O O16 4 0.0948 0.5225 0.5554 1
O O17 4 0.1762 0.9489 0.4694 1
O O18 4 0.1779 0.1839 0.3115 1
O O19 4 0.2273 0.0775 0.1268 1
O O20 4 0.2347 0.2858 0.5060 1
O O21 4 0.2403 0.6168 0.4271 1
O O22 4 0.2430 0.3627 0.7882 1
] | 4.899 | 0.015 | 0.668 | 0.021 |
MP | CsRe3(O3F5)2 | data_[Cs2Re6O12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3466]
_cell_length_b [10.1007]
_cell_length_c [10.6780]
_cell_angle_alpha [113.5629]
_cell_angle_beta [91.0105]
_cell_angle_gamma [92.2243]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsRe3(O3F5)2]
_chemical_formula_sum '[Cs2 Re6 O12 F20]'
_cell_volume [725.2765]
_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
[
Cs Cs0 2 0.3045 0.2959 0.8788 1
Re Re1 2 0.2301 0.6255 0.3679 1
Re Re2 2 0.2386 0.7782 0.8894 1
Re Re3 2 0.2587 0.0142 0.3262 1
O O4 2 0.1298 0.7656 0.4944 1
O O5 2 0.1670 0.4803 0.4031 1
O O6 2 0.1892 0.9431 0.8893 1
O O7 2 0.2028 0.1648 0.3021 1
O O8 2 0.2374 0.6689 0.7195 1
O O9 2 0.2776 0.0766 0.5002 1
F F10 2 0.0016 0.2676 0.0749 1
F F11 2 0.0218 0.9283 0.3046 1
F F12 2 0.0427 0.6025 0.2350 1
F F13 2 0.2502 0.8967 0.1140 1
F F14 2 0.2990 0.6306 0.9578 1
F F15 2 0.3266 0.8053 0.3057 1
F F16 2 0.3693 0.5291 0.2041 1
F F17 2 0.4638 0.6654 0.4537 1
F F18 2 0.4906 0.9776 0.7057 1
F F19 2 0.4927 0.8219 0.9175 1
] | 3.047 | 0.0 | 0.5519 | 0.0 |
MP | NbCu3Se4 | data_[Nb1Cu3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.7104]
_cell_length_b [5.7104]
_cell_length_c [5.7104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [NbCu3Se4]
_chemical_formula_sum '[Nb1 Cu3 Se4]'
_cell_volume [186.2133]
_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
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
Cu Cu1 3 0.0000 0.0000 0.5000 1
Se Se2 4 0.2495 0.2495 0.2495 1
] | 1.36 | 0.0 | 0.3737 | 0.0 |
MP | BaYCuTe3 | data_[Ba4Y4Cu4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4426]
_cell_length_b [14.9895]
_cell_length_c [11.4498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaYCuTe3]
_chemical_formula_sum '[Ba4 Y4 Cu4 Te12]'
_cell_volume [762.4775]
_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 0.2494 0.7500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.4675 0.2500 1
Te Te3 8 0.0000 0.3636 0.0612 1
Te Te4 4 0.0000 0.0703 0.2500 1
] | 0.531 | 0.0 | 0.2133 | 0.0 |
MP | Pr2NCl3 | data_[Pr8N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.9199]
_cell_length_b [13.7248]
_cell_length_c [6.2194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Pr2NCl3]
_chemical_formula_sum '[Pr8 N4 Cl12]'
_cell_volume [590.6834]
_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
[
Pr Pr0 8 0.1757 0.0930 0.0000 1
N N1 4 0.0000 0.0000 0.2500 1
Cl Cl2 8 0.1744 0.2031 0.5000 1
Cl Cl3 4 0.0000 0.5000 0.2500 1
] | 3.394 | 0.0 | 0.5778 | 0.0 |
MP | Li11V12(CoO8)4 | data_[Li22V24Co8O64]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.7807]
_cell_length_b [11.7816]
_cell_length_c [8.4171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li11V12(CoO8)4]
_chemical_formula_sum '[Li22 V24 Co8 O64]'
_cell_volume [1168.2547]
_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 4 0.1209 0.7495 0.2554 1
Li Li1 4 0.1218 0.0036 0.2558 1
Li Li2 4 0.1283 0.3696 0.3728 1
Li Li3 4 0.2473 0.6259 0.9927 1
Li Li4 2 0.0000 0.1318 0.0000 1
Li Li5 2 0.0000 0.6181 0.0000 1
Li Li6 2 0.0000 0.8741 0.5000 1
V V7 4 0.1186 0.2562 0.7387 1
V V8 4 0.1246 0.5018 0.7404 1
V V9 4 0.1320 0.9979 0.7415 1
V V10 4 0.2437 0.3730 0.0040 1
V V11 4 0.2478 0.1266 0.4936 1
V V12 2 0.0000 0.6225 0.5000 1
V V13 2 0.0000 0.8715 0.0000 1
Co Co14 4 0.1282 0.7518 0.7455 1
Co Co15 2 0.0000 0.1273 0.5000 1
Co Co16 2 0.0000 0.3758 0.0000 1
O O17 4 0.0113 0.3670 0.7560 1
O O18 4 0.0129 0.8737 0.7524 1
O O19 4 0.0148 0.1223 0.7343 1
O O20 4 0.0165 0.6320 0.7462 1
O O21 4 0.1212 0.0167 0.4966 1
O O22 4 0.1215 0.2381 0.5092 1
O O23 4 0.1226 0.7387 0.5107 1
O O24 4 0.1268 0.7579 0.9820 1
O O25 4 0.1289 0.9877 0.9960 1
O O26 4 0.1290 0.5094 0.5041 1
O O27 4 0.1331 0.4944 0.9819 1
O O28 4 0.1359 0.2533 0.9807 1
O O29 4 0.2409 0.1342 0.7298 1
O O30 4 0.2426 0.3733 0.7629 1
O O31 4 0.2428 0.8725 0.7646 1
O O32 4 0.2440 0.6298 0.7317 1
] | 1.033 | 0.152 | 0.3208 | 0.1274 |
MP | Rb2PdN2(ClO2)2 | data_[Rb8Pd4N8Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
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 [Cmce]
_cell_length_a [15.3773]
_cell_length_b [7.8536]
_cell_length_c [7.9072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Rb2PdN2(ClO2)2]
_chemical_formula_sum '[Rb8 Pd4 N8 Cl8 O16]'
_cell_volume [954.9299]
_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 0.1366 0.0000 0.0000 1
Pd Pd1 4 0.0000 0.0000 0.5000 1
N N2 8 0.1330 0.0000 0.5000 1
Cl Cl3 8 0.0000 0.2114 0.2887 1
O O4 16 0.1740 0.1020 0.5923 1
] | 1.818 | 0.036 | 0.4343 | 0.042 |
MP | Lu4MnS7 | data_[Lu8Mn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.3417]
_cell_length_b [3.7230]
_cell_length_c [11.3181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Lu4MnS7]
_chemical_formula_sum '[Lu8 Mn2 S14]'
_cell_volume [503.2384]
_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
[
Lu Lu0 2 0.1938 0.5000 0.8035 1
Lu Lu1 2 0.3070 0.0000 0.2008 1
Lu Lu2 2 0.3854 0.5000 0.5699 1
Lu Lu3 2 0.5000 0.5000 0.0036 1
Mn Mn4 2 0.1141 0.0000 0.4212 1
S S5 2 0.0041 0.5000 0.4990 1
S S6 2 0.0377 0.0000 0.7850 1
S S7 2 0.1601 0.5000 0.0506 1
S S8 2 0.2369 0.5000 0.3539 1
S S9 2 0.2563 0.0000 0.6429 1
S S10 2 0.3401 0.0000 0.9484 1
S S11 2 0.4647 0.5000 0.2212 1
] | 0.556 | 0.044 | 0.2197 | 0.0492 |
MP | Na2Co5Mo4(ClO4)4 | data_[Na4Co10Mo8Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8803]
_cell_length_b [8.9478]
_cell_length_c [10.8310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Co5Mo4(ClO4)4]
_chemical_formula_sum '[Na4 Co10 Mo8 Cl8 O32]'
_cell_volume [990.9254]
_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 0.1710 0.5000 0.5122 1
Co Co1 8 0.2380 0.3208 0.1352 1
Co Co2 2 0.0000 0.0000 0.5000 1
Mo Mo3 4 0.0423 0.0000 0.1941 1
Mo Mo4 4 0.0512 0.5000 0.8483 1
Cl Cl5 8 0.1606 0.1957 0.6254 1
O O6 8 0.1065 0.1614 0.1422 1
O O7 8 0.1478 0.3350 0.9172 1
O O8 4 0.0194 0.5000 0.6788 1
O O9 4 0.1001 0.0000 0.3707 1
O O10 4 0.1084 0.5000 0.1265 1
O O11 4 0.1378 0.0000 0.8678 1
] | 2.358 | 0.0 | 0.4921 | 0.0 |
MP | Sn4CN4 | data_[Sn16C4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7032]
_cell_length_b [3.3011]
_cell_length_c [19.7722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sn4CN4]
_chemical_formula_sum '[Sn16 C4 N16]'
_cell_volume [698.6058]
_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
[
Sn Sn0 4 0.0784 0.7500 0.3432 1
Sn Sn1 4 0.1044 0.7500 0.9394 1
Sn Sn2 4 0.1385 0.2500 0.1623 1
Sn Sn3 4 0.1457 0.2500 0.7904 1
C C4 4 0.1247 0.7500 0.5829 1
N N5 4 0.0053 0.7500 0.1277 1
N N6 4 0.0085 0.7500 0.5915 1
N N7 4 0.2337 0.7500 0.8525 1
N N8 4 0.2374 0.7500 0.5738 1
] | 0.501 | 0.177 | 0.2053 | 0.1426 |
MP | Ba2CdHg | data_[Ba4Cd2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.8163]
_cell_length_b [14.7453]
_cell_length_c [19.6608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2CdHg]
_chemical_formula_sum '[Ba4 Cd2 Hg2]'
_cell_volume [4005.3874]
_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
[
Ba Ba0 4 0.0000 0.2513 0.0000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
] | 0.056 | 1.359 | 0.0412 | 0.5388 |
MP | Zn4CdS5 | data_[Zn8Cd2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9279]
_cell_length_b [3.9279]
_cell_length_c [32.3354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zn4CdS5]
_chemical_formula_sum '[Zn8 Cd2 S10]'
_cell_volume [432.0496]
_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
[
Zn Zn0 1 0.3333 0.6667 0.5015 1
Zn Zn1 1 0.3333 0.6667 0.6997 1
Zn Zn2 1 0.3333 0.6667 0.8980 1
Zn Zn3 1 0.6667 0.3333 0.2004 1
Zn Zn4 1 0.6667 0.3333 0.4049 1
Zn Zn5 1 0.6667 0.3333 0.6001 1
Zn Zn6 1 0.6667 0.3333 0.7993 1
Zn Zn7 1 0.6667 0.3333 0.9951 1
Cd Cd8 1 0.3333 0.6667 0.0964 1
Cd Cd9 1 0.3333 0.6667 0.2999 1
S S10 1 0.3333 0.6667 0.0183 1
S S11 1 0.3333 0.6667 0.2223 1
S S12 1 0.3333 0.6667 0.4282 1
S S13 1 0.3333 0.6667 0.6252 1
S S14 1 0.3333 0.6667 0.8242 1
S S15 1 0.6667 0.3333 0.1286 1
S S16 1 0.6667 0.3333 0.3326 1
S S17 1 0.6667 0.3333 0.5261 1
S S18 1 0.6667 0.3333 0.7250 1
S S19 1 0.6667 0.3333 0.9220 1
] | 1.456 | 0.026 | 0.3875 | 0.0325 |
MP | Li4(NiO2)5 | data_[Li4Ni5O10]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0702]
_cell_length_b [5.8218]
_cell_length_c [6.4241]
_cell_angle_alpha [104.8278]
_cell_angle_beta [96.7452]
_cell_angle_gamma [107.4715]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4(NiO2)5]
_chemical_formula_sum '[Li4 Ni5 O10]'
_cell_volume [170.9262]
_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 0.1960 0.3881 0.3907 1
Li Li1 2 0.4009 0.8066 0.8100 1
Ni Ni2 2 0.2032 0.9031 0.3989 1
Ni Ni3 2 0.3951 0.2972 0.7975 1
Ni Ni4 1 0.0000 0.5000 0.0000 1
O O5 2 0.1040 0.4191 0.7012 1
O O6 2 0.1245 0.9658 0.6828 1
O O7 2 0.3264 0.8369 0.1267 1
O O8 2 0.3333 0.3742 0.0908 1
O O9 2 0.4800 0.2387 0.5140 1
] | 0.529 | 0.012 | 0.2128 | 0.0176 |
MP | KNaAl6Si6(HO6)4 | data_[K2Na2Al12Si12H8O48]
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
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.1953]
_cell_length_b [9.0201]
_cell_length_c [19.8854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [KNaAl6Si6(HO6)4]
_chemical_formula_sum '[K2 Na2 Al12 Si12 H8 O48]'
_cell_volume [928.7466]
_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 1 0.0000 0.3991 0.0000 1
K K1 1 0.5000 0.9007 0.0000 1
Na Na2 1 0.0000 0.5812 0.5000 1
Na Na3 1 0.5000 0.1150 0.5000 1
Al Al4 2 0.0292 0.7403 0.1184 1
Al Al5 2 0.0552 0.2604 0.6041 1
Al Al6 2 0.2332 0.5852 0.2563 1
Al Al7 2 0.2377 0.9145 0.2561 1
Al Al8 2 0.2605 0.4164 0.7420 1
Al Al9 2 0.2650 0.0865 0.7415 1
Si Si10 2 0.0335 0.0707 0.1190 1
Si Si11 2 0.0625 0.9295 0.6046 1
Si Si12 2 0.4281 0.7568 0.3945 1
Si Si13 2 0.4554 0.2446 0.8799 1
Si Si14 2 0.4622 0.4305 0.3960 1
Si Si15 2 0.4893 0.5707 0.8817 1
H H16 2 0.1291 0.3416 0.2032 1
H H17 2 0.1557 0.6591 0.6878 1
H H18 2 0.3586 0.1462 0.3262 1
H H19 2 0.3852 0.8546 0.8115 1
O O20 2 0.0274 0.0582 0.2015 1
O O21 2 0.0349 0.4344 0.2073 1
O O22 2 0.0553 0.9429 0.6870 1
O O23 2 0.0621 0.5666 0.6932 1
O O24 2 0.0858 0.9154 0.0828 1
O O25 2 0.1097 0.7504 0.2060 1
O O26 2 0.1322 0.0852 0.5703 1
O O27 2 0.1359 0.2512 0.6916 1
O O28 2 0.2248 0.6079 0.0837 1
O O29 2 0.2281 0.8734 0.4272 1
O O30 2 0.2469 0.3983 0.5702 1
O O31 2 0.2476 0.1931 0.0961 1
O O32 2 0.2501 0.1339 0.9136 1
O O33 2 0.2691 0.8007 0.5825 1
O O34 2 0.2742 0.2969 0.4175 1
O O35 2 0.2951 0.6990 0.9033 1
O O36 2 0.3699 0.5929 0.4268 1
O O37 2 0.3772 0.7520 0.3128 1
O O38 2 0.4049 0.2493 0.7982 1
O O39 2 0.4104 0.4075 0.9134 1
O O40 2 0.4381 0.0591 0.3075 1
O O41 2 0.4493 0.4489 0.3130 1
O O42 2 0.4658 0.9423 0.7935 1
O O43 2 0.4770 0.5521 0.7985 1
] | 4.737 | 0.014 | 0.6596 | 0.0199 |
MP | LiH(CO2)2 | data_[Li1H1C2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P1]
_cell_length_a [3.4789]
_cell_length_b [6.1936]
_cell_length_c [7.1230]
_cell_angle_alpha [74.2435]
_cell_angle_beta [83.5773]
_cell_angle_gamma [87.7339]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiH(CO2)2]
_chemical_formula_sum '[Li1 H1 C2 O4]'
_cell_volume [146.7745]
_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 0.4990 0.3473 0.5288 1
H H1 1 0.0025 0.3045 0.5315 1
C C2 1 0.1227 0.9032 0.1897 1
C C3 1 0.5305 0.4933 0.9568 1
O O4 1 0.2575 0.8275 0.3379 1
O O5 1 0.4381 0.5517 0.7969 1
O O6 1 0.6201 0.4355 0.1177 1
O O7 1 0.9907 0.9772 0.0397 1
] | 2.936 | 0.415 | 0.5431 | 0.2612 |
MP | TmAsO4 | data_[Tm4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.0672]
_cell_length_b [7.0672]
_cell_length_c [6.3069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TmAsO4]
_chemical_formula_sum '[Tm4 As4 O16]'
_cell_volume [314.9983]
_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
[
Tm Tm0 4 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1826 0.3197 1
] | 3.55 | 0.0 | 0.5886 | 0.0 |
MP | La11V12O36 | data_[La11V12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9097]
_cell_length_b [9.6634]
_cell_length_c [11.1563]
_cell_angle_alpha [73.3754]
_cell_angle_beta [89.8903]
_cell_angle_gamma [66.1344]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La11V12O36]
_chemical_formula_sum '[La11 V12 O36]'
_cell_volume [740.8836]
_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
[
La La0 1 0.0591 0.8424 0.4076 1
La La1 1 0.2301 0.5159 0.7418 1
La La2 1 0.2706 0.4957 0.2542 1
La La3 1 0.3964 0.1740 0.0747 1
La La4 1 0.4280 0.1547 0.5967 1
La La5 1 0.5630 0.8461 0.4024 1
La La6 1 0.6129 0.8222 0.9229 1
La La7 1 0.7326 0.5086 0.7442 1
La La8 1 0.7642 0.4906 0.2601 1
La La9 1 0.9030 0.1814 0.0683 1
La La10 1 0.9344 0.1565 0.5935 1
V V11 1 0.0040 0.5058 0.9965 1
V V12 1 0.1652 0.1683 0.3325 1
V V13 1 0.1694 0.1552 0.8340 1
V V14 1 0.3297 0.8341 0.1624 1
V V15 1 0.3304 0.8332 0.6701 1
V V16 1 0.4934 0.5069 1.0000 1
V V17 1 0.4991 0.4993 0.5023 1
V V18 1 0.6650 0.1671 0.3336 1
V V19 1 0.6678 0.1649 0.8346 1
V V20 1 0.8335 0.8331 0.6684 1
V V21 1 0.8388 0.8373 0.1595 1
V V22 1 0.9991 0.5010 0.4994 1
O O23 1 0.0636 0.3090 0.1511 1
O O24 1 0.0868 0.8277 0.6308 1
O O25 1 0.0961 0.3740 0.3811 1
O O26 1 0.1021 0.7843 0.1891 1
O O27 1 0.1243 0.3442 0.8939 1
O O28 1 0.1307 0.3022 0.6572 1
O O29 1 0.2107 0.0370 0.0150 1
O O30 1 0.2192 0.9934 0.7654 1
O O31 1 0.2241 0.5504 0.4954 1
O O32 1 0.2342 0.9656 0.2799 1
O O33 1 0.2631 0.4845 0.0379 1
O O34 1 0.2650 0.0311 0.5124 1
O O35 1 0.4186 0.6267 0.8208 1
O O36 1 0.4195 0.1557 0.2977 1
O O37 1 0.4400 0.1131 0.8439 1
O O38 1 0.4525 0.6897 0.5639 1
O O39 1 0.4543 0.6780 0.0597 1
O O40 1 0.4621 0.6378 0.3182 1
O O41 1 0.5376 0.3602 0.6851 1
O O42 1 0.5444 0.3112 0.4377 1
O O43 1 0.5624 0.8790 0.1586 1
O O44 1 0.5706 0.3084 0.9494 1
O O45 1 0.5763 0.8422 0.7022 1
O O46 1 0.6020 0.3611 0.1792 1
O O47 1 0.7313 0.9701 0.4857 1
O O48 1 0.7489 0.0399 0.7135 1
O O49 1 0.7539 0.4894 0.9687 1
O O50 1 0.7751 0.4497 0.5078 1
O O51 1 0.7766 0.9787 0.9957 1
O O52 1 0.7883 0.0223 0.2274 1
O O53 1 0.8644 0.7039 0.3396 1
O O54 1 0.8792 0.6504 0.1049 1
O O55 1 0.8963 0.2163 0.8259 1
O O56 1 0.9026 0.6334 0.6128 1
O O57 1 0.9119 0.1780 0.3691 1
O O58 1 0.9244 0.6805 0.8408 1
] | 0.806 | 0.024 | 0.2772 | 0.0305 |
MP | Li2Cu2P4O13 | data_[Li4Cu4P8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7208]
_cell_length_b [8.4616]
_cell_length_c [11.7768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Cu2P4O13]
_chemical_formula_sum '[Li4 Cu4 P8 O26]'
_cell_volume [468.0542]
_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 4 0.0110 0.5620 0.3837 1
Cu Cu1 4 0.0173 0.5242 0.1274 1
P P2 2 0.2914 0.7500 0.7459 1
P P3 2 0.3727 0.2500 0.4738 1
P P4 2 0.4157 0.7500 0.9883 1
P P5 2 0.4526 0.7500 0.2905 1
O O6 4 0.1260 0.5957 0.7461 1
O O7 4 0.2147 0.0969 0.4782 1
O O8 4 0.2253 0.5982 0.9940 1
O O9 4 0.3127 0.5973 0.2417 1
O O10 2 0.2254 0.2500 0.6947 1
O O11 2 0.3155 0.2500 0.9323 1
O O12 2 0.3591 0.7500 0.4269 1
O O13 2 0.4715 0.7500 0.6432 1
O O14 2 0.4821 0.2500 0.1410 1
] | 0.22 | 0.055 | 0.116 | 0.0585 |
MP | DyClO | data_[Dy6Cl6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8186]
_cell_length_b [3.8186]
_cell_length_c [28.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [DyClO]
_chemical_formula_sum '[Dy6 Cl6 O6]'
_cell_volume [359.5996]
_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
[
Dy Dy0 6 0.0000 0.0000 0.2169 1
Cl Cl1 6 0.0000 0.0000 0.3888 1
O O2 6 0.0000 0.0000 0.1368 1
] | 4.349 | 0.0 | 0.6384 | 0.0 |
MP | Ho2Cu(GeO4)2 | data_[Ho8Cu4Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5880]
_cell_length_b [15.0329]
_cell_length_c [5.1413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ho2Cu(GeO4)2]
_chemical_formula_sum '[Ho8 Cu4 Ge8 O32]'
_cell_volume [631.2088]
_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
[
Ho Ho0 4 0.0765 0.1206 0.3214 1
Ho Ho1 4 0.0797 0.3800 0.8143 1
Cu Cu2 4 0.3680 0.2929 0.6230 1
Ge Ge3 4 0.3219 0.2106 0.0822 1
Ge Ge4 2 0.3335 0.0000 0.0212 1
Ge Ge5 2 0.3371 0.5000 0.6247 1
O O6 4 0.1382 0.2343 0.0753 1
O O7 4 0.3250 0.3294 0.9298 1
O O8 4 0.3309 0.1696 0.7567 1
O O9 4 0.3348 0.0921 0.2468 1
O O10 4 0.3424 0.4061 0.4154 1
O O11 4 0.4961 0.2413 0.4510 1
O O12 2 0.0041 0.0000 0.0135 1
O O13 2 0.0084 0.5000 0.9877 1
O O14 2 0.1624 0.5000 0.6636 1
O O15 2 0.1632 0.0000 0.6422 1
] | 0.681 | 0.044 | 0.25 | 0.0492 |
MP | Tl4GeS4 | data_[Tl16Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.0869]
_cell_length_b [11.6854]
_cell_length_c [7.8342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tl4GeS4]
_chemical_formula_sum '[Tl16 Ge4 S16]'
_cell_volume [1099.4457]
_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
[
Tl Tl0 4 0.1286 0.1388 0.4106 1
Tl Tl1 4 0.1885 0.2251 0.9447 1
Tl Tl2 4 0.2976 0.4974 0.4195 1
Tl Tl3 4 0.4721 0.1078 0.9812 1
Ge Ge4 4 0.4127 0.2115 0.4634 1
S S5 4 0.0773 0.3619 0.1526 1
S S6 4 0.3080 0.0725 0.2760 1
S S7 4 0.3287 0.2801 0.6419 1
S S8 4 0.4423 0.3535 0.2967 1
] | 1.901 | 0.0 | 0.444 | 0.0 |
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