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 | Sc4S3N2 | data_[Sc8S6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1228]
_cell_length_b [3.5919]
_cell_length_c [9.1993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.6118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc4S3N2]
_chemical_formula_sum '[Sc8 S6 N4]'
_cell_volume [317.3182]
_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
[
Sc Sc0 4 0.0621 0.5000 0.8491 1
Sc Sc1 4 0.2339 0.0000 0.3506 1
S S2 4 0.1752 0.0000 0.7819 1
S S3 2 0.0000 0.0000 0.0000 1
N N4 4 0.1401 0.5000 0.3657 1
] | 1.416 | 0.042 | 0.3819 | 0.0474 |
MP | CrOF | data_[Cr4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1234]
_cell_length_b [4.6005]
_cell_length_c [5.6261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrOF]
_chemical_formula_sum '[Cr4 O4 F4]'
_cell_volume [132.5642]
_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
[
Cr Cr0 4 0.2255 0.5160 0.3510 1
O O1 4 0.0806 0.7239 0.6146 1
F F2 4 0.4208 0.2411 0.1125 1
] | 1.664 | 0.076 | 0.4153 | 0.0752 |
MP | BaPb2(SO4)3 | data_[Ba4Pb8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.1210]
_cell_length_b [5.5182]
_cell_length_c [26.1224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaPb2(SO4)3]
_chemical_formula_sum '[Ba4 Pb8 S12 O48]'
_cell_volume [1026.4802]
_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 1 0.6599 0.0000 0.8940 1
Ba Ba1 1 0.6604 0.0000 0.2281 1
Ba Ba2 1 0.6604 0.0000 0.5611 1
Ba Ba3 1 0.8401 0.0000 0.0610 1
Pb Pb4 1 0.1669 0.5000 0.2704 1
Pb Pb5 1 0.1674 0.5000 0.6036 1
Pb Pb6 1 0.1680 0.5000 0.9368 1
Pb Pb7 1 0.3313 0.5000 0.7693 1
Pb Pb8 1 0.3313 0.5000 0.4360 1
Pb Pb9 1 0.3325 0.5000 0.1036 1
Pb Pb10 1 0.8317 0.0000 0.3960 1
Pb Pb11 1 0.8318 0.0000 0.7293 1
S S12 1 0.1847 0.0000 0.8545 1
S S13 1 0.1848 0.0000 0.5212 1
S S14 1 0.1859 0.0000 0.1883 1
S S15 1 0.3142 0.0000 0.0217 1
S S16 1 0.3147 0.0000 0.3551 1
S S17 1 0.3148 0.0000 0.6884 1
S S18 1 0.6862 0.5000 0.9788 1
S S19 1 0.6862 0.5000 0.3132 1
S S20 1 0.6863 0.5000 0.6466 1
S S21 1 0.8139 0.5000 0.1456 1
S S22 1 0.8161 0.5000 0.4778 1
S S23 1 0.8162 0.5000 0.8110 1
O O24 2 0.1913 0.2224 0.0266 1
O O25 2 0.1919 0.2219 0.3607 1
O O26 2 0.1919 0.2219 0.6940 1
O O27 2 0.3080 0.2222 0.8598 1
O O28 2 0.3080 0.2222 0.5265 1
O O29 2 0.3087 0.2225 0.1934 1
O O30 2 0.6907 0.2813 0.1397 1
O O31 2 0.6930 0.2797 0.8048 1
O O32 2 0.6931 0.2796 0.4715 1
O O33 2 0.8093 0.2813 0.9731 1
O O34 2 0.8096 0.2799 0.6414 1
O O35 2 0.8097 0.2799 0.3081 1
O O36 1 0.0486 0.0000 0.5643 1
O O37 1 0.0486 0.0000 0.8976 1
O O38 1 0.0494 0.0000 0.2312 1
O O39 1 0.0952 0.0000 0.8037 1
O O40 1 0.0953 0.0000 0.4704 1
O O41 1 0.0967 0.0000 0.1376 1
O O42 1 0.4017 0.0000 0.3041 1
O O43 1 0.4018 0.0000 0.6375 1
O O44 1 0.4033 0.0000 0.9709 1
O O45 1 0.4509 0.0000 0.0646 1
O O46 1 0.4559 0.0000 0.7308 1
O O47 1 0.4559 0.0000 0.3975 1
O O48 1 0.5436 0.5000 0.9366 1
O O49 1 0.5464 0.5000 0.6035 1
O O50 1 0.5465 0.5000 0.2702 1
O O51 1 0.5944 0.5000 0.3637 1
O O52 1 0.5944 0.5000 0.6970 1
O O53 1 0.5975 0.5000 0.0299 1
O O54 1 0.9006 0.5000 0.8627 1
O O55 1 0.9006 0.5000 0.5295 1
O O56 1 0.9029 0.5000 0.1967 1
O O57 1 0.9561 0.5000 0.1034 1
O O58 1 0.9590 0.5000 0.4361 1
O O59 1 0.9590 0.5000 0.7694 1
] | 4.175 | 0.005 | 0.6283 | 0.0088 |
MP | NaNbN2 | data_[Na16Nb16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.6519]
_cell_length_b [11.3370]
_cell_length_c [15.9597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaNbN2]
_chemical_formula_sum '[Na16 Nb16 N32]'
_cell_volume [1022.6252]
_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
[
Na Na0 8 0.2144 0.0025 0.9411 1
Na Na1 8 0.2496 0.7199 0.8106 1
Nb Nb2 8 0.2082 0.5201 0.1900 1
Nb Nb3 8 0.2420 0.2276 0.5659 1
N N4 8 0.0082 0.1771 0.0060 1
N N5 8 0.0453 0.0167 0.7945 1
N N6 8 0.0838 0.0840 0.6020 1
N N7 8 0.1461 0.6867 0.1652 1
] | 2.281 | 0.0 | 0.4846 | 0.0 |
MP | Ho2WO6 | data_[Ho16W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2729]
_cell_length_b [8.6667]
_cell_length_c [20.9992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ho2WO6]
_chemical_formula_sum '[Ho16 W8 O48]'
_cell_volume [959.6328]
_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
[
Ho Ho0 4 0.0103 0.7553 0.6997 1
Ho Ho1 4 0.0362 0.2549 0.0683 1
Ho Ho2 4 0.0407 0.9120 0.9352 1
Ho Ho3 4 0.0880 0.8950 0.1658 1
W W4 4 0.0130 0.5220 0.1881 1
W W5 4 0.0642 0.5169 0.9433 1
O O6 4 0.1084 0.1834 0.5985 1
O O7 4 0.1262 0.1750 0.3680 1
O O8 4 0.1788 0.3744 0.2458 1
O O9 4 0.1795 0.8892 0.6196 1
O O10 4 0.1931 0.9523 0.4969 1
O O11 4 0.2033 0.5472 0.3779 1
O O12 4 0.2132 0.8723 0.3592 1
O O13 4 0.2183 0.6242 0.4973 1
O O14 4 0.2292 0.5535 0.6267 1
O O15 4 0.2292 0.6826 0.2218 1
O O16 4 0.2406 0.6746 0.9852 1
O O17 4 0.2457 0.9696 0.7481 1
] | 3.672 | 0.015 | 0.5968 | 0.021 |
MP | Cs2K2Pd2N8O25 | data_[Cs8K8Pd8N32O100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1608]
_cell_length_b [11.1336]
_cell_length_c [22.6063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2K2Pd2N8O25]
_chemical_formula_sum '[Cs8 K8 Pd8 N32 O100]'
_cell_volume [2800.7084]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0055 0.2564 0.4757 1
K K1 8 0.1946 0.0500 0.2473 1
Pd Pd2 8 0.0182 0.2510 0.6662 1
N N3 8 0.0684 0.0152 0.8773 1
N N4 8 0.0903 0.4919 0.6310 1
N N5 8 0.2218 0.3283 0.8802 1
N N6 8 0.2460 0.3277 0.3666 1
O O7 8 0.0317 0.0515 0.9243 1
O O8 8 0.0406 0.4596 0.5825 1
O O9 8 0.0522 0.0827 0.8281 1
O O10 8 0.0930 0.4164 0.6772 1
O O11 8 0.1202 0.0823 0.3704 1
O O12 8 0.1395 0.4098 0.1413 1
O O13 8 0.1448 0.3704 0.3553 1
O O14 8 0.1481 0.3259 0.8310 1
O O15 8 0.1807 0.1190 0.1246 1
O O16 8 0.1856 0.1795 0.6799 1
O O17 8 0.1917 0.2800 0.9261 1
O O18 8 0.2120 0.2083 0.5841 1
O O19 4 0.0000 0.2138 0.2500 1
] | 0.199 | 0.046 | 0.1078 | 0.0509 |
MP | LiY2Ag | data_[Li2Y4Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.2475]
_cell_length_b [12.2699]
_cell_length_c [17.3690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiY2Ag]
_chemical_formula_sum '[Li2 Y4 Ag2]'
_cell_volume [2610.1288]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Y Y1 4 0.2255 0.5000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
] | 0.263 | 2.314 | 0.1319 | 0.7037 |
MP | SmMgS3 | data_[Sm4Mg4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8934]
_cell_length_b [11.4810]
_cell_length_c [6.8228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SmMgS3]
_chemical_formula_sum '[Sm4 Mg4 S12]'
_cell_volume [542.5396]
_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
[
Sm Sm0 4 0.2156 0.0000 0.2570 1
Mg Mg1 4 0.0000 0.3399 0.0000 1
S S2 8 0.0803 0.1534 0.8544 1
S S3 4 0.0762 0.5000 0.2842 1
] | 0.211 | 0.373 | 0.1125 | 0.2429 |
MP | Ga2Fe(PO4)3 | data_[Ga4Fe2P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.7205]
_cell_length_b [4.9828]
_cell_length_c [11.2827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ga2Fe(PO4)3]
_chemical_formula_sum '[Ga4 Fe2 P6 O24]'
_cell_volume [490.2586]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.2291 0.7706 0.6651 1
Fe Fe1 2 0.0000 0.4539 0.0000 1
P P2 4 0.2274 0.7704 0.1693 1
P P3 2 0.0000 0.4583 0.5000 1
O O4 4 0.0485 0.6368 0.6058 1
O O5 4 0.0695 0.6626 0.1300 1
O O6 4 0.1336 0.2762 0.4596 1
O O7 4 0.1618 0.2506 0.9369 1
O O8 4 0.2054 0.1107 0.7249 1
O O9 4 0.2065 0.0661 0.2079 1
] | 2.824 | 0.023 | 0.5339 | 0.0295 |
MP | Li5V3P8O29 | data_[Li20V12P32O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.9754]
_cell_length_b [9.8173]
_cell_length_c [13.9153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5V3P8O29]
_chemical_formula_sum '[Li20 V12 P32 O116]'
_cell_volume [2319.0157]
_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 0.0472 0.7241 0.1919 1
Li Li1 4 0.1132 0.2100 0.1930 1
Li Li2 4 0.1148 0.7901 0.6874 1
Li Li3 4 0.1590 0.0692 0.8091 1
Li Li4 4 0.1617 0.9349 0.3126 1
V V5 4 0.2157 0.2161 0.9994 1
V V6 4 0.2169 0.7832 0.4980 1
V V7 2 0.0000 0.4271 0.5000 1
V V8 2 0.0000 0.5628 0.0000 1
P P9 4 0.0420 0.2719 0.9057 1
P P10 4 0.0432 0.7233 0.4076 1
P P11 4 0.1152 0.2035 0.4090 1
P P12 4 0.1155 0.7952 0.9079 1
P P13 4 0.1588 0.0707 0.5928 1
P P14 4 0.1596 0.9279 0.0919 1
P P15 4 0.1654 0.5016 0.6229 1
P P16 4 0.1668 0.4994 0.1229 1
O O17 4 0.0014 0.7577 0.6822 1
O O18 4 0.0037 0.2388 0.1811 1
O O19 4 0.0404 0.7040 0.9102 1
O O20 4 0.0416 0.2968 0.4137 1
O O21 4 0.0473 0.4293 0.9268 1
O O22 4 0.0474 0.5691 0.4255 1
O O23 4 0.0917 0.5797 0.0796 1
O O24 4 0.0920 0.4269 0.5752 1
O O25 4 0.1044 0.8950 0.9999 1
O O26 4 0.1046 0.1030 0.5002 1
O O27 4 0.1188 0.1200 0.3187 1
O O28 4 0.1192 0.8787 0.8176 1
O O29 4 0.1205 0.8786 0.1822 1
O O30 4 0.1223 0.1147 0.6842 1
O O31 4 0.1255 0.7901 0.4069 1
O O32 4 0.1259 0.2105 0.9084 1
O O33 4 0.1624 0.3504 0.0828 1
O O34 4 0.1627 0.6518 0.5829 1
O O35 4 0.1639 0.5041 0.2300 1
O O36 4 0.1644 0.5011 0.7299 1
O O37 4 0.1682 0.0851 0.0907 1
O O38 4 0.1691 0.9132 0.5878 1
O O39 4 0.1894 0.2886 0.4250 1
O O40 4 0.1896 0.7100 0.9259 1
O O41 4 0.2395 0.1415 0.5735 1
O O42 4 0.2399 0.8585 0.0744 1
O O43 4 0.2426 0.4297 0.5841 1
O O44 4 0.2434 0.5696 0.0826 1
O O45 2 0.0000 0.2086 0.0000 1
O O46 2 0.0000 0.7905 0.5000 1
] | 0.375 | 0.036 | 0.169 | 0.042 |
MP | Tl4PbI6 | data_[Tl8Pb2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.1236]
_cell_length_b [19.5435]
_cell_length_c [4.6803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Tl4PbI6]
_chemical_formula_sum '[Tl8 Pb2 I12]'
_cell_volume [926.0040]
_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
[
Tl Tl0 4 0.1066 0.4193 0.5000 1
Tl Tl1 4 0.2093 0.7053 0.5000 1
Pb Pb2 2 0.0000 0.0000 0.0000 1
I I3 4 0.0614 0.8870 0.5000 1
I I4 4 0.0929 0.2868 0.0000 1
I I5 4 0.1957 0.5534 0.0000 1
] | 2.326 | 0.017 | 0.489 | 0.0232 |
MP | NaVPO5 | data_[Na4V4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4492]
_cell_length_b [6.4878]
_cell_length_c [7.8354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaVPO5]
_chemical_formula_sum '[Na4 V4 P4 O20]'
_cell_volume [378.6777]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
V V1 4 0.1688 0.7500 0.7130 1
P P2 4 0.1242 0.2500 0.6057 1
O O3 8 0.1359 0.0590 0.7250 1
O O4 4 0.0564 0.7500 0.4916 1
O O5 4 0.1038 0.2500 0.1794 1
O O6 4 0.2158 0.7500 0.9774 1
] | 1.657 | 0.028 | 0.4144 | 0.0345 |
MP | Mg(BH4)2 | data_[Mg24B48H192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.9220]
_cell_length_b [15.9220]
_cell_length_c [15.9220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mg(BH4)2]
_chemical_formula_sum '[Mg24 B48 H192]'
_cell_volume [4036.3495]
_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
[
Mg Mg0 24 0.0000 0.2500 0.3750 1
B B1 48 0.0600 0.3750 0.3100 1
H H2 96 0.0179 0.0646 0.7868 1
H H3 96 0.0492 0.1315 0.8858 1
] | 6.713 | 0.0 | 0.7476 | 0.0 |
MP | Ba3Si3N5ClO | data_[Ba12Si12N20Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
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 [Cc]
_cell_length_a [9.4615]
_cell_length_b [16.6773]
_cell_length_c [5.5998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba3Si3N5ClO]
_chemical_formula_sum '[Ba12 Si12 N20 Cl4 O4]'
_cell_volume [883.0055]
_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 0.0223 0.1744 0.2593 1
Ba Ba1 4 0.2104 0.4232 0.2637 1
Ba Ba2 4 0.2629 0.9019 0.2485 1
Si Si3 4 0.1714 0.2954 0.7469 1
Si Si4 4 0.3600 0.7660 0.7647 1
Si Si5 4 0.4696 0.9384 0.7532 1
N N6 4 0.0309 0.2301 0.7641 1
N N7 4 0.1386 0.3963 0.7627 1
N N8 4 0.2723 0.2731 0.5038 1
N N9 4 0.3330 0.8676 0.7393 1
N N10 4 0.4535 0.0012 0.5048 1
Cl Cl11 4 0.4952 0.4989 0.0308 1
O O12 4 0.2798 0.2762 0.0043 1
] | 1.833 | 0.04 | 0.4361 | 0.0456 |
MP | Fe7(P2O7)4 | data_[Fe28P32O112]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [8.5739]
_cell_length_b [9.8519]
_cell_length_c [23.9539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Fe7(P2O7)4]
_chemical_formula_sum '[Fe28 P32 O112]'
_cell_volume [2023.3772]
_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 8 0.0642 0.3496 0.3762 1
Fe Fe1 8 0.1778 0.1419 0.6376 1
Fe Fe2 4 0.0000 0.2792 0.7500 1
Fe Fe3 4 0.0712 0.0000 0.5000 1
Fe Fe4 4 0.1924 0.5000 0.5000 1
P P5 8 0.1077 0.2973 0.0040 1
P P6 8 0.1180 0.3582 0.8801 1
P P7 8 0.1261 0.0523 0.1241 1
P P8 8 0.2391 0.4627 0.2670 1
O O9 8 0.0048 0.2884 0.6558 1
O O10 8 0.0204 0.0100 0.5978 1
O O11 8 0.0328 0.3518 0.4616 1
O O12 8 0.0509 0.3447 0.9433 1
O O13 8 0.1134 0.3836 0.2990 1
O O14 8 0.1159 0.1415 0.0035 1
O O15 8 0.1223 0.2099 0.1273 1
O O16 8 0.1225 0.4866 0.1291 1
O O17 8 0.1261 0.0022 0.8133 1
O O18 8 0.1705 0.1268 0.7254 1
O O19 8 0.1857 0.4061 0.7582 1
O O20 8 0.2218 0.2057 0.3797 1
O O21 8 0.2228 0.4983 0.5953 1
O O22 8 0.2390 0.1400 0.5213 1
] | 1.021 | 0.006 | 0.3187 | 0.0101 |
MP | Th4P6PbO24 | data_[Th4P6Pb1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9118]
_cell_length_b [8.2288]
_cell_length_c [9.4505]
_cell_angle_alpha [100.8300]
_cell_angle_beta [111.1427]
_cell_angle_gamma [90.0269]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Th4P6PbO24]
_chemical_formula_sum '[Th4 P6 Pb1 O24]'
_cell_volume [491.0188]
_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
[
Th Th0 1 0.0671 0.0350 0.3108 1
Th Th1 1 0.2489 0.5390 0.3021 1
Th Th2 1 0.7548 0.4662 0.6937 1
Th Th3 1 0.9405 0.9578 0.6872 1
P P4 1 0.0944 0.2486 0.9995 1
P P5 1 0.2229 0.3153 0.6243 1
P P6 1 0.4010 0.8145 0.6253 1
P P7 1 0.5984 0.1856 0.3756 1
P P8 1 0.7768 0.6836 0.3744 1
P P9 1 0.9022 0.7505 0.9972 1
Pb Pb10 1 0.5718 0.1314 0.9525 1
O O11 1 0.0341 0.2399 0.1419 1
O O12 1 0.0898 0.4267 0.6949 1
O O13 1 0.0963 0.7524 0.1471 1
O O14 1 0.1484 0.1270 0.6002 1
O O15 1 0.1802 0.3300 0.4535 1
O O16 1 0.1979 0.0928 0.9471 1
O O17 1 0.2389 0.4075 0.0494 1
O O18 1 0.2703 0.8497 0.7277 1
O O19 1 0.2772 0.8317 0.4551 1
O O20 1 0.3957 0.0742 0.3056 1
O O21 1 0.4527 0.6292 0.5998 1
O O22 1 0.4567 0.3367 0.7240 1
O O23 1 0.5433 0.6573 0.2825 1
O O24 1 0.5494 0.3730 0.4033 1
O O25 1 0.6000 0.9339 0.7026 1
O O26 1 0.7278 0.1677 0.5449 1
O O27 1 0.7282 0.1561 0.2709 1
O O28 1 0.7639 0.5879 0.9473 1
O O29 1 0.8066 0.9140 0.0465 1
O O30 1 0.8226 0.6709 0.5478 1
O O31 1 0.8541 0.8718 0.4013 1
O O32 1 0.8895 0.2451 0.8556 1
O O33 1 0.9108 0.5721 0.3055 1
O O34 1 0.9541 0.7580 0.8513 1
] | 4.487 | 0.0 | 0.6461 | 0.0 |
MP | Sc57Pt13 | data_[Sc114Pt26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [14.5017]
_cell_length_b [14.5017]
_cell_length_c [14.5017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [Sc57Pt13]
_chemical_formula_sum '[Sc114 Pt26]'
_cell_volume [3049.7222]
_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
[
Sc Sc0 24 0.1109 0.1870 0.2972 1
Sc Sc1 24 0.2085 0.3857 0.3224 1
Sc Sc2 12 0.0000 0.1766 0.1069 1
Sc Sc3 12 0.0000 0.3925 0.3727 1
Sc Sc4 12 0.1014 0.5000 0.1741 1
Sc Sc5 12 0.3268 0.3920 0.5000 1
Sc Sc6 6 0.0000 0.0000 0.3743 1
Sc Sc7 6 0.0000 0.2227 0.5000 1
Sc Sc8 6 0.1406 0.5000 0.5000 1
Pt Pt9 12 0.0000 0.3329 0.2015 1
Pt Pt10 12 0.1674 0.3000 0.5000 1
Pt Pt11 1 0.0000 0.0000 0.0000 1
Pt Pt12 1 0.5000 0.5000 0.5000 1
] | 0.1 | 0.0 | 0.0644 | 0.0 |
MP | SnPbS2 | data_[Sn2Pb2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.0999]
_cell_length_b [4.4254]
_cell_length_c [11.7017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SnPbS2]
_chemical_formula_sum '[Sn2 Pb2 S4]'
_cell_volume [212.3124]
_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
[
Sn Sn0 2 0.5000 0.3701 0.3730 1
Pb Pb1 2 0.0000 0.1399 0.6175 1
S S2 2 0.0000 0.2420 0.8554 1
S S3 2 0.5000 0.2863 0.1541 1
] | 0.84 | 0.014 | 0.2842 | 0.0199 |
MP | KNbW2O9 | data_[K3Nb3W6O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9531]
_cell_length_b [13.0327]
_cell_length_c [13.0484]
_cell_angle_alpha [60.2044]
_cell_angle_beta [89.9539]
_cell_angle_gamma [89.9791]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KNbW2O9]
_chemical_formula_sum '[K3 Nb3 W6 O27]'
_cell_volume [583.3790]
_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
[
K K0 1 0.8661 0.5016 0.4996 1
K K1 1 0.9809 0.1603 0.1689 1
K K2 1 0.9817 0.8343 0.8338 1
Nb Nb3 1 0.4097 0.8343 0.3341 1
Nb Nb4 1 0.4109 0.3347 0.3322 1
Nb Nb5 1 0.4110 0.6666 0.6609 1
W W6 1 0.4153 0.1655 0.6662 1
W W7 1 0.4160 0.6675 0.1648 1
W W8 1 0.4164 0.3316 0.8358 1
W W9 1 0.4992 0.5009 0.9981 1
W W10 1 0.4999 0.9994 0.4996 1
W W11 1 0.5020 0.9987 1.0000 1
O O12 1 0.4530 0.3794 0.1643 1
O O13 1 0.4537 0.7170 0.2783 1
O O14 1 0.4540 0.2900 0.5094 1
O O15 1 0.4545 0.2827 0.7186 1
O O16 1 0.4551 0.8364 0.6198 1
O O17 1 0.4553 0.0427 0.6260 1
O O18 1 0.4556 0.1651 0.3838 1
O O19 1 0.4559 0.7020 0.4965 1
O O20 1 0.4561 0.5095 0.2871 1
O O21 1 0.4564 0.4896 0.7142 1
O O22 1 0.4566 0.0427 0.8335 1
O O23 1 0.4567 0.6169 0.8378 1
O O24 1 0.4573 0.3733 0.9595 1
O O25 1 0.4582 0.6234 0.0408 1
O O26 1 0.4583 0.9608 0.1589 1
O O27 1 0.4585 0.9662 0.3749 1
O O28 1 0.4592 0.8354 0.0376 1
O O29 1 0.4596 0.1644 0.9579 1
O O30 1 0.9481 0.8459 0.3303 1
O O31 1 0.9484 0.3402 0.3391 1
O O32 1 0.9485 0.6612 0.6680 1
O O33 1 0.9491 0.1625 0.6711 1
O O34 1 0.9504 0.6717 0.1563 1
O O35 1 0.9508 0.3273 0.8410 1
O O36 1 0.9641 0.4974 0.0013 1
O O37 1 0.9646 0.0008 0.5040 1
O O38 1 0.9670 0.0002 0.9960 1
] | 1.771 | 0.006 | 0.4286 | 0.0101 |
MP | BH3OF4 | data_[B2H6O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
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 [4.7386]
_cell_length_b [6.1406]
_cell_length_c [6.3752]
_cell_angle_alpha [79.6855]
_cell_angle_beta [81.2333]
_cell_angle_gamma [89.0560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BH3OF4]
_chemical_formula_sum '[B2 H6 O2 F8]'
_cell_volume [180.3651]
_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
[
B B0 2 0.4319 0.2014 0.2017 1
H H1 2 0.0433 0.8352 0.2922 1
H H2 2 0.1638 0.2955 0.8361 1
H H3 2 0.2462 0.3040 0.5710 1
O O4 2 0.0862 0.2960 0.6970 1
F F5 2 0.2682 0.0116 0.3204 1
F F6 2 0.2727 0.3222 0.0487 1
F F7 2 0.3064 0.8628 0.8958 1
F F8 2 0.4691 0.3392 0.3559 1
] | 7.657 | 0.0 | 0.7812 | 0.0 |
MP | Mg2CoMo3S8 | data_[Mg6Co3Mo9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3830]
_cell_length_b [7.3830]
_cell_length_c [17.6266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2CoMo3S8]
_chemical_formula_sum '[Mg6 Co3 Mo9 S24]'
_cell_volume [832.0879]
_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
[
Mg Mg0 6 0.0000 0.0000 0.1220 1
Co Co1 3 -0.0000 -0.0000 0.5000 1
Mo Mo2 9 0.0000 0.5000 0.0000 1
S S3 18 0.0390 0.5195 0.2492 1
S S4 6 0.0000 0.0000 0.2601 1
] | 0.041 | 0.398 | 0.0323 | 0.2539 |
MP | H5C2NO | data_[H90C36N18O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [11.6043]
_cell_length_b [11.6043]
_cell_length_c [13.8765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [H5C2NO]
_chemical_formula_sum '[H90 C36 N18 O18]'
_cell_volume [1618.2677]
_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
[
H H0 18 0.0329 0.1848 0.1339 1
H H1 18 0.0502 0.1912 0.2615 1
H H2 18 0.0789 0.2407 0.9517 1
H H3 18 0.1836 0.4214 0.6023 1
H H4 18 0.2169 0.4396 0.8770 1
C C5 18 0.0004 0.3322 0.2043 1
C C6 18 0.1354 0.4608 0.8680 1
N N7 18 0.1003 0.6719 0.0874 1
O O8 18 0.0047 0.2390 0.4968 1
] | 4.97 | 0.057 | 0.6716 | 0.0602 |
MP | Dy6Se11 | data_[Dy24Se44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.5804]
_cell_length_b [11.6253]
_cell_length_c [12.0754]
_cell_angle_alpha [89.9023]
_cell_angle_beta [89.8108]
_cell_angle_gamma [88.2659]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy6Se11]
_chemical_formula_sum '[Dy24 Se44]'
_cell_volume [1624.9080]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0064 0.7503 0.4993 1
Dy Dy1 1 0.1387 0.1390 0.3335 1
Dy Dy2 1 0.1399 0.1379 0.6637 1
Dy Dy3 1 0.1549 0.1559 0.0007 1
Dy Dy4 1 0.2392 0.4866 0.5002 1
Dy Dy5 1 0.2459 0.5024 0.1700 1
Dy Dy6 1 0.2541 0.5010 0.8295 1
Dy Dy7 1 0.3856 0.8802 0.3315 1
Dy Dy8 1 0.3868 0.8935 0.0008 1
Dy Dy9 1 0.3872 0.8807 0.6674 1
Dy Dy10 1 0.4833 0.2246 0.4959 1
Dy Dy11 1 0.4957 0.2418 0.8351 1
Dy Dy12 1 0.5022 0.2473 0.1720 1
Dy Dy13 1 0.6254 0.6276 0.9990 1
Dy Dy14 1 0.6475 0.6456 0.3349 1
Dy Dy15 1 0.6512 0.6578 0.6712 1
Dy Dy16 1 0.7399 0.9914 0.8367 1
Dy Dy17 1 0.7401 0.9869 0.1628 1
Dy Dy18 1 0.7493 0.0080 0.4990 1
Dy Dy19 1 0.8798 0.3842 0.3365 1
Dy Dy20 1 0.8919 0.3872 1.0000 1
Dy Dy21 1 0.8936 0.3902 0.6678 1
Dy Dy22 1 0.9868 0.7376 0.1626 1
Dy Dy23 1 0.9898 0.7386 0.8371 1
Se Se24 1 0.0041 0.0063 0.4970 1
Se Se25 1 0.0593 0.3110 0.4996 1
Se Se26 1 0.0663 0.5674 0.3343 1
Se Se27 1 0.0665 0.9180 0.9982 1
Se Se28 1 0.0668 0.3145 0.1671 1
Se Se29 1 0.0694 0.5682 0.9993 1
Se Se30 1 0.0705 0.3140 0.8328 1
Se Se31 1 0.0729 0.5694 0.6675 1
Se Se32 1 0.1227 0.8851 0.3050 1
Se Se33 1 0.1256 0.8839 0.6912 1
Se Se34 1 0.2383 0.7715 0.1601 1
Se Se35 1 0.2442 0.7673 0.8382 1
Se Se36 1 0.2700 0.7368 0.5014 1
Se Se37 1 0.3089 0.0524 0.4988 1
Se Se38 1 0.3123 0.0663 0.8339 1
Se Se39 1 0.3146 0.0682 0.1664 1
Se Se40 1 0.3183 0.3168 0.3353 1
Se Se41 1 0.3245 0.3156 0.6624 1
Se Se42 1 0.3294 0.3297 0.0011 1
Se Se43 1 0.3686 0.6400 0.9973 1
Se Se44 1 0.3914 0.6160 0.3487 1
Se Se45 1 0.4059 0.6015 0.6513 1
Se Se46 1 0.5054 0.5025 0.1899 1
Se Se47 1 0.5222 0.4892 0.7952 1
Se Se48 1 0.5597 0.8105 0.1665 1
Se Se49 1 0.5598 0.8138 0.8350 1
Se Se50 1 0.5667 0.0676 0.6687 1
Se Se51 1 0.5686 0.0651 0.3315 1
Se Se52 1 0.5694 0.0691 0.0013 1
Se Se53 1 0.5702 0.8176 0.5003 1
Se Se54 1 0.6191 0.3900 0.3710 1
Se Se55 1 0.6355 0.3720 0.9971 1
Se Se56 1 0.7256 0.2798 0.5216 1
Se Se57 1 0.7611 0.2503 0.8292 1
Se Se58 1 0.7670 0.2416 0.1627 1
Se Se59 1 0.8040 0.8038 0.9996 1
Se Se60 1 0.8109 0.5575 0.1679 1
Se Se61 1 0.8133 0.5595 0.8320 1
Se Se62 1 0.8143 0.5685 0.5054 1
Se Se63 1 0.8240 0.8238 0.3318 1
Se Se64 1 0.8272 0.8294 0.6698 1
Se Se65 1 0.8797 0.1306 0.6860 1
Se Se66 1 0.8814 0.1265 0.3103 1
Se Se67 1 0.9141 0.0706 0.9993 1
] | 0.527 | 0.0 | 0.2122 | 0.0 |
MP | Sr3Ti5O13 | data_[Sr15Ti25O65]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.6661]
_cell_length_b [11.8368]
_cell_length_c [31.8711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sr3Ti5O13]
_chemical_formula_sum '[Sr15 Ti25 O65]'
_cell_volume [2137.3198]
_cell_formula_units_Z [5]
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 0.0025 0.3268 0.0851 1
Sr Sr1 4 0.4915 0.3374 0.8220 1
Sr Sr2 2 0.0044 0.0000 0.0883 1
Sr Sr3 2 0.4851 0.0000 0.8210 1
Sr Sr4 2 0.5000 0.3272 0.0000 1
Sr Sr5 1 0.5000 0.0000 0.0000 1
Ti Ti6 4 0.0087 0.1691 0.1743 1
Ti Ti7 4 0.1582 0.2310 0.7244 1
Ti Ti8 4 0.3372 0.1391 0.2710 1
Ti Ti9 4 0.4975 0.1647 0.9117 1
Ti Ti10 2 0.0000 0.1645 0.0000 1
Ti Ti11 2 0.0025 0.5000 0.2535 1
Ti Ti12 2 0.0221 0.5000 0.1656 1
Ti Ti13 2 0.4970 0.5000 0.9152 1
Ti Ti14 1 0.0000 0.5000 0.0000 1
O O15 4 0.0167 0.3669 0.7174 1
O O16 4 0.0248 0.3328 0.1654 1
O O17 4 0.0549 0.1293 0.2971 1
O O18 4 0.2199 0.1959 0.7796 1
O O19 4 0.2421 0.1668 0.9558 1
O O20 4 0.2461 0.1613 0.8670 1
O O21 4 0.2546 0.1659 0.0435 1
O O22 4 0.2607 0.1557 0.1313 1
O O23 4 0.2752 0.1829 0.2175 1
O O24 4 0.4514 0.2298 0.7012 1
O O25 4 0.4943 0.3314 0.9128 1
O O26 2 0.0000 0.3342 0.0000 1
O O27 2 0.0015 0.0000 0.1782 1
O O28 2 0.2026 0.5000 0.8781 1
O O29 2 0.2225 0.5000 0.7884 1
O O30 2 0.2226 0.5000 0.0490 1
O O31 2 0.2468 0.5000 0.2180 1
O O32 2 0.2801 0.5000 0.9628 1
O O33 2 0.3120 0.5000 0.1349 1
O O34 2 0.4753 0.0000 0.2629 1
O O35 2 0.4872 0.0000 0.9149 1
O O36 1 0.0000 0.0000 0.0000 1
] | 1.885 | 0.044 | 0.4421 | 0.0492 |
MP | LiFe4(PO4)3 | data_[Li4Fe16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.8325]
_cell_length_b [12.7767]
_cell_length_c [6.6112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiFe4(PO4)3]
_chemical_formula_sum '[Li4 Fe16 P12 O48]'
_cell_volume [890.5976]
_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 0.0052 0.0083 0.7503 1
Fe Fe1 4 0.0206 0.4933 0.4634 1
Fe Fe2 4 0.2152 0.1559 0.1334 1
Fe Fe3 4 0.2845 0.3405 0.8728 1
Fe Fe4 4 0.4952 0.2321 0.7418 1
P P5 4 0.2253 0.1108 0.6270 1
P P6 4 0.2755 0.3946 0.3779 1
P P7 4 0.4997 0.1995 0.2484 1
O O8 4 0.0453 0.2334 0.9649 1
O O9 4 0.0972 0.3828 0.7373 1
O O10 4 0.1284 0.4134 0.3060 1
O O11 4 0.1544 0.1679 0.3922 1
O O12 4 0.1555 0.0044 0.5990 1
O O13 4 0.2182 0.1786 0.8141 1
O O14 4 0.2821 0.3272 0.1904 1
O O15 4 0.3372 0.3342 0.6076 1
O O16 4 0.3496 0.4993 0.4143 1
O O17 4 0.3706 0.0970 0.6881 1
O O18 4 0.4032 0.1197 0.2669 1
O O19 4 0.4572 0.2672 0.0350 1
] | 2.438 | 0.079 | 0.4998 | 0.0775 |
MP | K2Na2Sm4Nb2O13 | data_[K8Na8Sm16Nb8O52]
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
Sm 1.1700 1.8500 1.2290
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.4481]
_cell_length_b [5.7247]
_cell_length_c [11.3329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Na2Sm4Nb2O13]
_chemical_formula_sum '[K8 Na8 Sm16 Nb8 O52]'
_cell_volume [1420.2067]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2493 0.4484 0.6333 1
Na Na1 8 0.1590 0.0373 0.0232 1
Sm Sm2 8 0.0625 0.0371 0.1719 1
Sm Sm3 8 0.0628 0.4540 0.4502 1
Nb Nb4 8 0.1509 0.4664 0.7830 1
O O5 8 0.0009 0.2485 0.9771 1
O O6 8 0.1010 0.2689 0.8408 1
O O7 8 0.1300 0.3082 0.1378 1
O O8 8 0.1317 0.2255 0.6400 1
O O9 8 0.1343 0.2739 0.3771 1
O O10 8 0.2356 0.4365 0.8766 1
O O11 4 0.0000 0.2418 0.2500 1
] | 3.762 | 0.0 | 0.6027 | 0.0 |
MP | Ge2C2(SF2)3 | data_[Ge32C32S48F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [16.1203]
_cell_length_b [16.1203]
_cell_length_c [16.1203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ge2C2(SF2)3]
_chemical_formula_sum '[Ge32 C32 S48 F96]'
_cell_volume [4189.0790]
_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
[
Ge Ge0 32 0.0751 0.4249 0.5751 1
C C1 32 0.1016 0.1016 0.3984 1
S S2 48 0.0000 0.0000 0.1646 1
F F3 96 0.0197 0.1162 0.3838 1
] | 3.034 | 0.305 | 0.5509 | 0.2112 |
MP | InPbCl3 | data_[In2Pb2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2259]
_cell_length_b [8.0638]
_cell_length_c [5.7570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InPbCl3]
_chemical_formula_sum '[In2 Pb2 Cl6]'
_cell_volume [381.8737]
_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
[
In In0 2 0.3957 0.5000 0.0808 1
Pb Pb1 2 0.4989 0.0000 0.4997 1
Cl Cl2 4 0.2780 0.2769 0.4550 1
Cl Cl3 2 0.0395 0.5000 0.0017 1
] | 2.901 | 0.018 | 0.5403 | 0.0243 |
MP | Ba8Bi4O17 | data_[Ba8Bi4O17]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4236]
_cell_length_b [6.4251]
_cell_length_c [14.4728]
_cell_angle_alpha [102.5438]
_cell_angle_beta [102.7084]
_cell_angle_gamma [90.1141]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba8Bi4O17]
_chemical_formula_sum '[Ba8 Bi4 O17]'
_cell_volume [568.0014]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0936 0.6027 0.1949 1
Ba Ba1 1 0.1733 0.1805 0.3574 1
Ba Ba2 1 0.2718 0.7581 0.5102 1
Ba Ba3 1 0.4454 0.9476 0.8811 1
Ba Ba4 1 0.5841 0.0927 0.1946 1
Ba Ba5 1 0.7542 0.2702 0.5099 1
Ba Ba6 1 0.8429 0.8412 0.6713 1
Ba Ba7 1 0.9410 0.4361 0.8811 1
Bi Bi8 1 0.0067 0.0066 0.0121 1
Bi Bi9 1 0.3340 0.3346 0.6678 1
Bi Bi10 1 0.5079 0.5121 0.0176 1
Bi Bi11 1 0.6639 0.6666 0.3362 1
O O12 1 0.0857 0.0913 0.6112 1
O O13 1 0.0944 0.0678 0.1634 1
O O14 1 0.0950 0.5385 0.6197 1
O O15 1 0.2400 0.7557 0.9943 1
O O16 1 0.2464 0.2444 0.0021 1
O O17 1 0.4006 0.4019 0.8199 1
O O18 1 0.4159 0.4312 0.3165 1
O O19 1 0.4342 0.9032 0.3292 1
O O20 1 0.5350 0.0897 0.6230 1
O O21 1 0.5396 0.5334 0.6247 1
O O22 1 0.5798 0.6116 0.1703 1
O O23 1 0.7203 0.7155 0.4869 1
O O24 1 0.7561 0.7570 0.9974 1
O O25 1 0.7608 0.2489 0.0057 1
O O26 1 0.8814 0.4209 0.3192 1
O O27 1 0.9005 0.8888 0.3294 1
O O28 1 0.9220 0.9471 0.8566 1
] | 0.857 | 0.02 | 0.2876 | 0.0264 |
MP | Pr7BP2O17 | data_[Pr28B4P8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9831]
_cell_length_b [17.9387]
_cell_length_c [13.5592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr7BP2O17]
_chemical_formula_sum '[Pr28 B4 P8 O68]'
_cell_volume [1559.9357]
_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 4 0.1869 0.1544 0.9273 1
Pr Pr1 4 0.2007 0.0183 0.7115 1
Pr Pr2 4 0.2033 0.2254 0.6792 1
Pr Pr3 4 0.2208 0.1333 0.4299 1
Pr Pr4 4 0.2837 0.5545 0.5096 1
Pr Pr5 4 0.2843 0.7233 0.0966 1
Pr Pr6 4 0.3068 0.6055 0.8023 1
B B7 4 0.2495 0.5682 0.0004 1
P P8 4 0.2205 0.0614 0.1831 1
P P9 4 0.2855 0.6989 0.3369 1
O O10 4 0.0335 0.0284 0.2024 1
O O11 4 0.0494 0.1324 0.7410 1
O O12 4 0.0926 0.2330 0.4913 1
O O13 4 0.1243 0.6712 0.2274 1
O O14 4 0.1443 0.0654 0.0578 1
O O15 4 0.1603 0.5806 0.0733 1
O O16 4 0.1722 0.7372 0.4014 1
O O17 4 0.1925 0.5142 0.9204 1
O O18 4 0.2021 0.6448 0.6195 1
O O19 4 0.2874 0.1368 0.2382 1
O O20 4 0.3203 0.1095 0.6251 1
O O21 4 0.3645 0.0422 0.9034 1
O O22 4 0.3674 0.2452 0.8744 1
O O23 4 0.4019 0.6205 0.0010 1
O O24 4 0.4039 0.0039 0.2231 1
O O25 4 0.4228 0.6356 0.4068 1
O O26 4 0.4242 0.7432 0.8078 1
] | 4.72 | 0.0 | 0.6587 | 0.0 |
MP | LiNbP2O7 | data_[Li2Nb2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
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 [4.9860]
_cell_length_b [8.7100]
_cell_length_c [7.1532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiNbP2O7]
_chemical_formula_sum '[Li2 Nb2 P4 O14]'
_cell_volume [294.4480]
_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 0.1943 0.7012 0.6761 1
Nb Nb1 2 0.2082 0.0563 0.7232 1
P P2 2 0.2176 0.7681 0.0828 1
P P3 2 0.4003 0.3762 0.5299 1
O O4 2 0.0377 0.2331 0.8512 1
O O5 2 0.1417 0.8508 0.8855 1
O O6 2 0.2091 0.5194 0.4986 1
O O7 2 0.2314 0.2266 0.5008 1
O O8 2 0.3945 0.6239 0.0789 1
O O9 2 0.3976 0.8771 0.5942 1
O O10 2 0.4104 0.8907 0.2413 1
] | 0.237 | 0.134 | 0.1224 | 0.1159 |
MP | BaZnO2 | data_[Ba3Zn3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.9723]
_cell_length_b [5.9723]
_cell_length_c [6.8270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [BaZnO2]
_chemical_formula_sum '[Ba3 Zn3 O6]'
_cell_volume [210.8840]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.6540 0.1667 1
Zn Zn1 3 0.0000 0.5841 0.6667 1
O O2 6 0.1239 0.4212 0.8762 1
] | 2.272 | 0.0 | 0.4837 | 0.0 |
MP | MnZnO3 | data_[Mn6Zn6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0524]
_cell_length_b [5.0524]
_cell_length_c [13.9659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MnZnO3]
_chemical_formula_sum '[Mn6 Zn6 O18]'
_cell_volume [308.7438]
_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
[
Mn Mn0 6 0.0000 0.0000 0.3410 1
Zn Zn1 6 0.0000 0.0000 0.1331 1
O O2 18 0.0160 0.6406 0.9225 1
] | 1.795 | 0.006 | 0.4315 | 0.0101 |
MP | ZnGaPS | data_[Zn3Ga3P3S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8778]
_cell_length_b [3.8778]
_cell_length_c [19.0118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnGaPS]
_chemical_formula_sum '[Zn3 Ga3 P3 S3]'
_cell_volume [247.5890]
_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
[
Zn Zn0 3 0.0000 0.0000 0.9985 1
Ga Ga1 3 0.0000 0.0000 0.5011 1
P P2 3 0.0000 0.0000 0.8741 1
S S3 3 0.0000 0.0000 0.3763 1
] | 1.67 | 0.024 | 0.4161 | 0.0305 |
MP | LaSbO4 | data_[La4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4392]
_cell_length_b [5.1588]
_cell_length_c [13.7186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaSbO4]
_chemical_formula_sum '[La4 Sb4 O16]'
_cell_volume [363.5118]
_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
[
La La0 4 0.3428 0.6957 0.8355 1
Sb Sb1 4 0.0824 0.7483 0.5693 1
O O2 4 0.0120 0.5992 0.1883 1
O O3 4 0.1391 0.5700 0.4438 1
O O4 4 0.2476 0.0599 0.5254 1
O O5 4 0.4114 0.6148 0.6679 1
] | 3.009 | 0.0 | 0.5489 | 0.0 |
MP | LiFeSiO4 | data_[Li6Fe6Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.1969]
_cell_length_b [5.1969]
_cell_length_c [22.9895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li6 Fe6 Si6 O24]'
_cell_volume [537.7201]
_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
[
Li Li0 6 0.0000 0.0000 0.1341 1
Fe Fe1 6 0.0000 0.0000 0.2660 1
Si Si2 6 0.0000 0.0000 0.4158 1
O O3 18 0.0181 0.3781 0.1053 1
O O4 6 0.0000 0.0000 0.3450 1
] | 3.03 | 0.083 | 0.5506 | 0.0805 |
MP | Na6U(Mo2O9)2 | data_[Na12U2Mo8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
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 [7.1887]
_cell_length_b [9.7549]
_cell_length_c [13.5982]
_cell_angle_alpha [74.2114]
_cell_angle_beta [86.7287]
_cell_angle_gamma [82.9968]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na6U(Mo2O9)2]
_chemical_formula_sum '[Na12 U2 Mo8 O36]'
_cell_volume [910.4666]
_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 0.0232 0.5859 0.6110 1
Na Na1 2 0.1846 0.0367 0.0728 1
Na Na2 2 0.2103 0.6777 0.8379 1
Na Na3 2 0.2751 0.2036 0.2814 1
Na Na4 2 0.3905 0.2498 0.5631 1
Na Na5 2 0.4302 0.3384 0.9658 1
U U6 2 0.0736 0.8176 0.3261 1
Mo Mo7 2 0.0728 0.6288 0.0952 1
Mo Mo8 2 0.2386 0.9077 0.5675 1
Mo Mo9 2 0.3434 0.0117 0.8504 1
Mo Mo10 2 0.4707 0.5098 0.3260 1
O O11 2 0.0011 0.3530 0.5942 1
O O12 2 0.0326 0.4599 0.1805 1
O O13 2 0.0891 0.7551 0.1733 1
O O14 2 0.1154 0.7862 0.6641 1
O O15 2 0.1175 0.0896 0.5459 1
O O16 2 0.1187 0.3042 0.9886 1
O O17 2 0.1387 0.9946 0.2514 1
O O18 2 0.1566 0.9403 0.9328 1
O O19 2 0.2393 0.1171 0.7271 1
O O20 2 0.2686 0.8460 0.4518 1
O O21 2 0.2762 0.6034 0.0167 1
O O22 2 0.3092 0.3797 0.3795 1
O O23 2 0.3398 0.5173 0.5904 1
O O24 2 0.3647 0.6941 0.3156 1
O O25 2 0.4444 0.5100 0.7958 1
O O26 2 0.4540 0.1221 0.9084 1
O O27 2 0.4658 0.9057 0.6101 1
O O28 2 0.4937 0.1396 0.1583 1
] | 2.236 | 0.013 | 0.4801 | 0.0188 |
MP | Sn3BF9 | data_[Sn12B4F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5495]
_cell_length_b [7.7901]
_cell_length_c [10.9590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn3BF9]
_chemical_formula_sum '[Sn12 B4 F36]'
_cell_volume [893.4584]
_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 0.0581 0.6651 0.1852 1
Sn Sn1 4 0.2018 0.1376 0.0557 1
Sn Sn2 4 0.3159 0.6005 0.9401 1
B B3 4 0.4079 0.0751 0.8034 1
F F4 4 0.0410 0.1136 0.9066 1
F F5 4 0.0710 0.2395 0.1727 1
F F6 4 0.1761 0.0994 0.4733 1
F F7 4 0.1766 0.6267 0.7783 1
F F8 4 0.1951 0.7465 0.5337 1
F F9 4 0.3392 0.5673 0.3457 1
F F10 4 0.3688 0.0954 0.6742 1
F F11 4 0.3733 0.2250 0.8655 1
F F12 4 0.4605 0.5474 0.6748 1
] | 4.402 | 0.0 | 0.6414 | 0.0 |
MP | Co2BP4H2Pb4ClO18 | data_[Co36B18P72H36Pb72Cl18O324]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8369]
_cell_length_b [9.8369]
_cell_length_c [92.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Co2BP4H2Pb4ClO18]
_chemical_formula_sum '[Co36 B18 P72 H36 Pb72 Cl18 O324]'
_cell_volume [7734.1062]
_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
[
Co Co0 36 0.0037 0.2599 0.4466 1
B B1 18 0.0000 0.4795 0.2500 1
P P2 36 0.0176 0.3910 0.5587 1
P P3 36 0.0258 0.4068 0.4798 1
H H4 36 0.0456 0.8306 0.9200 1
Pb Pb5 36 0.0083 0.2598 0.5210 1
Pb Pb6 12 0.0000 0.0000 0.1259 1
Pb Pb7 12 0.0000 0.0000 0.1676 1
Pb Pb8 12 0.0000 0.0000 0.2131 1
Cl Cl9 12 0.0000 0.0000 0.0461 1
Cl Cl10 6 0.0000 0.0000 0.0000 1
O O11 36 0.0086 0.4722 0.0545 1
O O12 36 0.0090 0.2370 0.5928 1
O O13 36 0.0107 0.1796 0.3537 1
O O14 36 0.0203 0.4189 0.1351 1
O O15 36 0.0331 0.4573 0.2858 1
O O16 36 0.0342 0.2834 0.6720 1
O O17 36 0.0503 0.8193 0.5743 1
O O18 36 0.0599 0.4816 0.8924 1
O O19 36 0.0806 0.2152 0.3093 1
] | 3.019 | 0.037 | 0.5497 | 0.0429 |
MP | Zn(InS2)2 | data_[Zn6In12S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9312]
_cell_length_b [3.9312]
_cell_length_c [75.6319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zn(InS2)2]
_chemical_formula_sum '[Zn6 In12 S24]'
_cell_volume [1012.2470]
_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
[
Zn Zn0 3 0.0000 0.0000 0.5075 1
Zn Zn1 3 0.0000 0.0000 0.6752 1
In In2 3 0.0000 0.0000 0.1125 1
In In3 3 0.0000 0.0000 0.2264 1
In In4 3 0.0000 0.0000 0.3931 1
In In5 3 0.0000 0.0000 0.9462 1
S S6 3 0.0000 0.0000 0.0018 1
S S7 3 0.0000 0.0000 0.0801 1
S S8 3 0.0000 0.0000 0.1674 1
S S9 3 0.0000 0.0000 0.4600 1
S S10 3 0.0000 0.0000 0.5432 1
S S11 3 0.0000 0.0000 0.6271 1
S S12 3 0.0000 0.0000 0.7099 1
S S13 3 0.0000 0.0000 0.9136 1
] | 0.076 | 0.07 | 0.0522 | 0.0706 |
MP | RbZnF3 | data_[Rb6Zn6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0155]
_cell_length_b [6.0155]
_cell_length_c [14.7193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [RbZnF3]
_chemical_formula_sum '[Rb6 Zn6 F18]'
_cell_volume [461.2674]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3333 0.6667 0.4037 1
Rb Rb1 2 0.0000 0.0000 0.2500 1
Zn Zn2 4 0.3333 0.6667 0.6536 1
Zn Zn3 2 0.0000 0.0000 0.0000 1
F F4 12 0.1655 0.3310 0.5800 1
F F5 6 0.0349 0.5174 0.7500 1
] | 4.078 | 0.0 | 0.6225 | 0.0 |
MP | NbTlO3 | data_[Nb8Tl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6540]
_cell_length_b [7.6583]
_cell_length_c [13.2576]
_cell_angle_alpha [73.2999]
_cell_angle_beta [73.2580]
_cell_angle_gamma [60.0361]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbTlO3]
_chemical_formula_sum '[Nb8 Tl8 O24]'
_cell_volume [634.9884]
_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
[
Nb Nb0 1 0.0006 0.9991 0.4994 1
Nb Nb1 1 0.0025 0.5046 0.9975 1
Nb Nb2 1 0.0048 0.9994 0.0029 1
Nb Nb3 1 0.2487 0.7596 0.7498 1
Nb Nb4 1 0.4992 0.5006 0.5031 1
Nb Nb5 1 0.5017 0.0030 0.4970 1
Nb Nb6 1 0.5054 0.4964 0.9990 1
Nb Nb7 1 0.7479 0.2570 0.2495 1
Tl Tl8 1 0.2122 0.2735 0.7445 1
Tl Tl9 1 0.2338 0.2805 0.2552 1
Tl Tl10 1 0.2641 0.7702 0.2489 1
Tl Tl11 1 0.4980 0.9959 0.0157 1
Tl Tl12 1 0.7242 0.2321 0.7563 1
Tl Tl13 1 0.7299 0.7750 0.7581 1
Tl Tl14 1 0.7770 0.7358 0.2552 1
Tl Tl15 1 0.9857 0.4998 0.5191 1
O O16 1 0.0379 0.9055 0.6546 1
O O17 1 0.0903 0.9671 0.8442 1
O O18 1 0.0913 0.2205 0.9669 1
O O19 1 0.0944 0.5946 0.8442 1
O O20 1 0.2182 0.7160 0.4699 1
O O21 1 0.2199 0.0883 0.4703 1
O O22 1 0.2764 0.7832 0.0294 1
O O23 1 0.2776 0.4129 0.0314 1
O O24 1 0.4028 0.9088 0.6561 1
O O25 1 0.4051 0.5338 0.6552 1
O O26 1 0.4128 0.2783 0.5278 1
O O27 1 0.4687 0.5976 0.8439 1
O O28 1 0.5317 0.4096 0.1563 1
O O29 1 0.5925 0.7177 0.4698 1
O O30 1 0.5946 0.0909 0.3433 1
O O31 1 0.5986 0.4632 0.3451 1
O O32 1 0.7152 0.2224 0.9706 1
O O33 1 0.7171 0.5928 0.9719 1
O O34 1 0.7791 0.2776 0.5327 1
O O35 1 0.7793 0.9074 0.5324 1
O O36 1 0.9039 0.0338 0.1546 1
O O37 1 0.9064 0.7815 0.0295 1
O O38 1 0.9066 0.4011 0.1541 1
O O39 1 0.9666 0.0935 0.3452 1
] | 0.955 | 0.0 | 0.3066 | 0.0 |
MP | RbSi2Mo3P6O25 | data_[Rb2Si4Mo6P12O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
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 [P-31c]
_cell_length_a [9.2137]
_cell_length_b [9.2137]
_cell_length_c [13.1260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [RbSi2Mo3P6O25]
_chemical_formula_sum '[Rb2 Si4 Mo6 P12 O50]'
_cell_volume [965.0135]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.2500 1
Si Si1 4 0.0000 0.0000 0.1336 1
Mo Mo2 4 0.3333 0.6667 0.9924 1
Mo Mo3 2 0.3333 0.6667 0.7500 1
P P4 12 0.0646 0.4403 0.8966 1
O O5 12 0.0805 0.1915 0.1925 1
O O6 12 0.1018 0.4346 0.7857 1
O O7 12 0.1117 0.5213 0.4140 1
O O8 12 0.1532 0.3830 0.9700 1
O O9 2 0.0000 0.0000 0.0000 1
] | 0.367 | 1.057 | 0.1665 | 0.4688 |
MP | LiCN | data_[Li4C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8180]
_cell_length_b [3.7321]
_cell_length_c [6.5955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCN]
_chemical_formula_sum '[Li4 C4 N4]'
_cell_volume [217.0548]
_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 0.1246 0.7500 0.9748 1
C C1 4 0.1930 0.2500 0.2618 1
N N2 4 0.0939 0.2500 0.1417 1
] | 5.531 | 0.308 | 0.6985 | 0.2127 |
MP | LiCrPO4 | data_[Li8Cr8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.3013]
_cell_length_b [16.7103]
_cell_length_c [5.0294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li8 Cr8 P8 O32]'
_cell_volume [697.6638]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0307 0.9435 0.9413 1
Li Li1 4 0.1405 0.3634 0.4665 1
Cr Cr2 4 0.1312 0.7490 0.5231 1
Cr Cr3 4 0.1499 0.5530 0.4775 1
P P4 4 0.2283 0.6768 0.9488 1
P P5 4 0.2406 0.9345 0.4361 1
O O6 4 0.0822 0.9638 0.3186 1
O O7 4 0.0867 0.6447 0.7569 1
O O8 4 0.1122 0.1426 0.3669 1
O O9 4 0.1130 0.4692 0.7739 1
O O10 4 0.1755 0.6575 0.2399 1
O O11 4 0.2160 0.7689 0.9048 1
O O12 4 0.2411 0.3427 0.8974 1
O O13 4 0.2430 0.4565 0.2395 1
] | 2.575 | 0.069 | 0.5124 | 0.0698 |
MP | LuBO3 | data_[Lu6B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.9240]
_cell_length_b [4.9240]
_cell_length_c [16.2171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LuBO3]
_chemical_formula_sum '[Lu6 B6 O18]'
_cell_volume [340.5157]
_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
[
Lu Lu0 6 0.0000 0.0000 0.0000 1
B B1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.2819 0.7500 1
] | 5.302 | 0.0 | 0.6879 | 0.0 |
MP | LiB(CN)4 | data_[Li1B1C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.5512]
_cell_length_b [5.5512]
_cell_length_c [5.5512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [LiB(CN)4]
_chemical_formula_sum '[Li1 B1 C4 N4]'
_cell_volume [171.0643]
_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 0.5000 0.5000 0.5000 1
B B1 1 0.0000 0.0000 0.0000 1
C C2 4 0.1653 0.1653 0.8347 1
N N3 4 0.2862 0.2862 0.7138 1
] | 6.348 | 0.34 | 0.7334 | 0.2279 |
MP | GaH20C2S2NO14 | data_[Ga2H40C4S4N2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.5116]
_cell_length_b [10.6299]
_cell_length_c [12.4644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [GaH20C2S2NO14]
_chemical_formula_sum '[Ga2 H40 C4 S4 N2 O28]'
_cell_volume [804.7066]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.5078 0.2547 0.9991 1
H H1 2 0.0442 0.1500 0.4158 1
H H2 2 0.0801 0.2719 0.8806 1
H H3 2 0.0978 0.3063 0.4156 1
H H4 2 0.1364 0.1496 0.6197 1
H H5 2 0.1793 0.3164 0.6217 1
H H6 2 0.1873 0.4127 0.9038 1
H H7 2 0.2675 0.0611 0.8845 1
H H8 2 0.3290 0.2223 0.1588 1
H H9 2 0.3593 0.2123 0.5830 1
H H10 2 0.4994 0.0674 0.8576 1
H H11 2 0.5041 0.1057 0.1754 1
H H12 2 0.5156 0.4374 0.1424 1
H H13 2 0.5182 0.4041 0.8269 1
H H14 2 0.6856 0.2834 0.8416 1
H H15 2 0.7081 0.2526 0.3514 1
H H16 2 0.7439 0.4474 0.1133 1
H H17 2 0.7578 0.1978 0.4950 1
H H18 2 0.8005 0.3607 0.4699 1
H H19 2 0.8171 0.0932 0.0951 1
H H20 2 0.9339 0.2311 0.1156 1
C C21 2 0.1907 0.2279 0.5795 1
C C22 2 0.8096 0.2639 0.4424 1
S S23 2 0.1757 0.4285 0.2364 1
S S24 2 0.8340 0.0645 0.7653 1
N N25 2 0.0420 0.2355 0.4567 1
O O26 2 0.0282 0.0006 0.8526 1
O O27 2 0.1625 0.2899 0.2101 1
O O28 2 0.1648 0.4449 0.3535 1
O O29 2 0.2046 0.3231 0.9335 1
O O30 2 0.3915 0.4783 0.2372 1
O O31 2 0.4218 0.0969 0.9094 1
O O32 2 0.4253 0.1763 0.1240 1
O O33 2 0.5862 0.4158 0.0856 1
O O34 2 0.6029 0.3356 0.8797 1
O O35 2 0.6252 0.0114 0.7720 1
O O36 2 0.8060 0.1816 0.0624 1
O O37 2 0.8358 0.0440 0.6480 1
O O38 2 0.8469 0.2024 0.7914 1
O O39 2 0.9910 0.4953 0.1488 1
] | 5.12 | 0.085 | 0.6791 | 0.082 |
MP | LiCNO | data_[Li3C3N3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [R3m]
_cell_length_a [3.2880]
_cell_length_b [3.2880]
_cell_length_c [14.2862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiCNO]
_chemical_formula_sum '[Li3 C3 N3 O3]'
_cell_volume [133.7530]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0053 1
C C1 3 0.0000 0.0000 0.4975 1
N N2 3 0.0000 0.0000 0.4140 1
O O3 3 0.0000 0.0000 0.5833 1
] | 4.811 | 0.054 | 0.6635 | 0.0577 |
MP | TiPb(S2O7)3 | data_[Ti4Pb4S24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2296]
_cell_length_b [13.0689]
_cell_length_c [18.2349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiPb(S2O7)3]
_chemical_formula_sum '[Ti4 Pb4 S24 O84]'
_cell_volume [1721.4148]
_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
[
Ti Ti0 4 0.2958 0.6326 0.2524 1
Pb Pb1 4 0.0471 0.2463 0.0147 1
S S2 4 0.0690 0.2323 0.7287 1
S S3 4 0.2029 0.5066 0.4003 1
S S4 4 0.2110 0.5216 0.0950 1
S S5 4 0.2552 0.6440 0.8388 1
S S6 4 0.4050 0.0490 0.1227 1
S S7 4 0.4403 0.6991 0.0909 1
O O8 4 0.0514 0.5788 0.0683 1
O O9 4 0.0528 0.6976 0.2277 1
O O10 4 0.0667 0.6315 0.7851 1
O O11 4 0.0996 0.2233 0.1573 1
O O12 4 0.1170 0.0898 0.9147 1
O O13 4 0.1699 0.5418 0.3222 1
O O14 4 0.1743 0.5903 0.4506 1
O O15 4 0.1941 0.6511 0.9135 1
O O16 4 0.2214 0.1935 0.7718 1
O O17 4 0.2349 0.0818 0.5705 1
O O18 4 0.2350 0.5279 0.1777 1
O O19 4 0.2567 0.5213 0.6301 1
O O20 4 0.2926 0.7397 0.5587 1
O O21 4 0.3325 0.7459 0.8157 1
O O22 4 0.3676 0.5596 0.8198 1
O O23 4 0.3741 0.2132 0.4311 1
O O24 4 0.3873 0.1333 0.0720 1
O O25 4 0.3988 0.5781 0.0677 1
O O26 4 0.4234 0.0249 0.9046 1
O O27 4 0.4302 0.6970 0.1735 1
O O28 4 0.4808 0.0837 0.1981 1
] | 2.737 | 0.0 | 0.5266 | 0.0 |
MP | Li2VO2F | data_[Li10V5O10F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.0156]
_cell_length_b [7.3573]
_cell_length_c [13.1032]
_cell_angle_alpha [90.2292]
_cell_angle_beta [96.6001]
_cell_angle_gamma [89.9902]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VO2F]
_chemical_formula_sum '[Li10 V5 O10 F5]'
_cell_volume [288.7827]
_cell_formula_units_Z [5]
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 0.0739 0.1490 0.1427 1
Li Li1 1 0.1505 0.8593 0.2866 1
Li Li2 1 0.2629 0.1436 0.5250 1
Li Li3 1 0.3280 0.8420 0.6606 1
Li Li4 1 0.4623 0.1564 0.9262 1
Li Li5 1 0.5306 0.8589 0.0577 1
Li Li6 1 0.6799 0.1330 0.3556 1
Li Li7 1 0.7321 0.8693 0.4610 1
Li Li8 1 0.8640 0.1597 0.7300 1
Li Li9 1 0.9265 0.8398 0.8599 1
V V10 1 0.2018 0.5003 0.4030 1
V V11 1 0.4045 0.5013 0.7999 1
V V12 1 0.5871 0.4832 0.2073 1
V V13 1 0.7939 0.5005 0.6030 1
V V14 1 0.9906 0.4935 0.9943 1
O O15 1 0.1265 0.3457 0.2640 1
O O16 1 0.2035 0.9997 0.4040 1
O O17 1 0.2654 0.6459 0.5386 1
O O18 1 0.3264 0.3480 0.6716 1
O O19 1 0.4777 0.6539 0.9352 1
O O20 1 0.5157 0.3609 0.0679 1
O O21 1 0.6657 0.6438 0.3286 1
O O22 1 0.7333 0.3555 0.4688 1
O O23 1 0.8587 0.6533 0.7377 1
O O24 1 0.9482 0.3435 0.8682 1
F F25 1 0.0516 0.6602 0.1315 1
F F26 1 0.3990 0.9984 0.8033 1
F F27 1 0.5946 0.9924 0.1871 1
F F28 1 0.8037 0.9997 0.6108 1
F F29 1 0.9985 0.0014 0.9976 1
] | 0.779 | 0.094 | 0.2715 | 0.0886 |
MP | ZnIn2O4 | data_[Zn4In8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8952]
_cell_length_b [3.1870]
_cell_length_c [11.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnIn2O4]
_chemical_formula_sum '[Zn4 In8 O16]'
_cell_volume [348.2891]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2283 0.2500 0.8572 1
In In1 4 0.0690 0.7500 0.1231 1
In In2 4 0.0941 0.7500 0.6030 1
O O3 4 0.0693 0.2500 0.7288 1
O O4 4 0.0983 0.7500 0.9316 1
O O5 4 0.1235 0.2500 0.4597 1
O O6 4 0.1981 0.2500 0.1854 1
] | 0.469 | 0.199 | 0.1965 | 0.1555 |
MP | Nb2NiO6 | data_[Nb4Ni2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8030]
_cell_length_b [4.8030]
_cell_length_c [9.1940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Nb2NiO6]
_chemical_formula_sum '[Nb4 Ni2 O12]'
_cell_volume [212.0988]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.3313 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
O O2 8 0.2019 0.7981 0.1732 1
O O3 4 0.1912 0.8088 0.5000 1
] | 2.146 | 0.033 | 0.4708 | 0.0392 |
MP | Li4Ti3V6O18 | data_[Li8Ti6V12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [2.9873]
_cell_length_b [9.0115]
_cell_length_c [25.3573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li4Ti3V6O18]
_chemical_formula_sum '[Li8 Ti6 V12 O36]'
_cell_volume [682.6317]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0549 0.4910 1
Li Li1 2 0.0000 0.0633 0.6971 1
Li Li2 2 0.0000 0.4276 0.2979 1
Li Li3 2 0.0000 0.4399 0.5087 1
Ti Ti4 2 0.0000 0.2389 0.3982 1
Ti Ti5 2 0.0000 0.2537 0.6017 1
Ti Ti6 2 0.5000 0.3917 0.6969 1
V V7 2 0.0000 0.2227 0.8115 1
V V8 2 0.0000 0.2524 0.9996 1
V V9 2 0.0000 0.2726 0.1904 1
V V10 2 0.5000 0.1031 0.0855 1
V V11 2 0.5000 0.1076 0.3035 1
V V12 2 0.5000 0.4029 0.9141 1
O O13 2 0.0000 0.0522 0.5816 1
O O14 2 0.0000 0.0576 0.3534 1
O O15 2 0.0000 0.1653 0.2584 1
O O16 2 0.0000 0.2513 0.0746 1
O O17 2 0.0000 0.2527 0.9256 1
O O18 2 0.0000 0.3346 0.7434 1
O O19 2 0.0000 0.4387 0.6482 1
O O20 2 0.0000 0.4433 0.4171 1
O O21 2 0.5000 0.0919 0.7813 1
O O22 2 0.5000 0.1032 0.0040 1
O O23 2 0.5000 0.1457 0.1632 1
O O24 2 0.5000 0.1819 0.4411 1
O O25 2 0.5000 0.1993 0.6578 1
O O26 2 0.5000 0.2952 0.3412 1
O O27 2 0.5000 0.3154 0.5595 1
O O28 2 0.5000 0.3487 0.8379 1
O O29 2 0.5000 0.4019 0.9956 1
O O30 2 0.5000 0.4042 0.2201 1
] | 1.028 | 0.083 | 0.3199 | 0.0805 |
MP | Na2HgP6(NO9)2 | data_[Na8Hg4P24N8O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5133]
_cell_length_b [8.2211]
_cell_length_c [15.1039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2HgP6(NO9)2]
_chemical_formula_sum '[Na8 Hg4 P24 N8 O72]'
_cell_volume [1676.8306]
_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 8 0.1679 0.1351 0.4217 1
Hg Hg1 4 0.0000 0.3597 0.2500 1
P P2 8 0.0819 0.0300 0.1206 1
P P3 8 0.0950 0.3138 0.6292 1
P P4 8 0.2291 0.1283 0.7453 1
N N5 8 0.1568 0.3762 0.9635 1
O O6 8 0.0041 0.1533 0.1432 1
O O7 8 0.0270 0.4558 0.6413 1
O O8 8 0.0293 0.1474 0.6262 1
O O9 8 0.1319 0.0535 0.0340 1
O O10 8 0.1584 0.2841 0.7214 1
O O11 8 0.1603 0.3160 0.5507 1
O O12 8 0.1647 0.0209 0.2001 1
O O13 8 0.1765 0.3518 0.3043 1
O O14 8 0.2329 0.0987 0.8427 1
] | 0.006 | 0.437 | 0.007 | 0.2704 |
MP | Tl2Cu2SnTe4 | data_[Tl8Cu8Sn4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [11.9701]
_cell_length_b [12.3074]
_cell_length_c [7.1946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Tl2Cu2SnTe4]
_chemical_formula_sum '[Tl8 Cu8 Sn4 Te16]'
_cell_volume [1059.9047]
_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 8 0.2500 0.2500 0.0008 1
Cu Cu1 8 0.1138 0.0000 0.5988 1
Sn Sn2 4 0.0000 0.0000 0.0062 1
Te Te3 8 0.0000 0.1705 0.7406 1
Te Te4 8 0.1831 0.0000 0.2546 1
] | 0.179 | 0.031 | 0.0997 | 0.0374 |
MP | P3IrO9 | data_[P36Ir12O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.3049]
_cell_length_b [19.4474]
_cell_length_c [9.5249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [P3IrO9]
_chemical_formula_sum '[P36 Ir12 O108]'
_cell_volume [1961.7314]
_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
[
P P0 4 0.0006 0.4810 0.2783 1
P P1 4 0.0152 0.8134 0.2962 1
P P2 4 0.0396 0.1453 0.3357 1
P P3 4 0.1204 0.0259 0.2114 1
P P4 4 0.1371 0.3646 0.2410 1
P P5 4 0.1400 0.3032 0.7463 1
P P6 4 0.3984 0.4678 0.8664 1
P P7 4 0.4125 0.1965 0.3927 1
P P8 4 0.4162 0.1373 0.8932 1
Ir Ir9 4 0.2624 0.0877 0.0458 1
Ir Ir10 4 0.2651 0.4195 0.0497 1
Ir Ir11 4 0.2842 0.2555 0.5790 1
O O12 4 0.0457 0.3126 0.0817 1
O O13 4 0.0460 0.4275 0.1993 1
O O14 4 0.0468 0.6468 0.0850 1
O O15 4 0.0548 0.7639 0.2001 1
O O16 4 0.1058 0.5203 0.4350 1
O O17 4 0.1107 0.0974 0.2850 1
O O18 4 0.1297 0.8367 0.4749 1
O O19 4 0.1309 0.0328 0.8222 1
O O20 4 0.1357 0.1896 0.4890 1
O O21 4 0.1674 0.3326 0.9129 1
O O22 4 0.1724 0.3329 0.4092 1
O O23 4 0.2235 0.9680 0.6909 1
O O24 4 0.2439 0.3875 0.2378 1
O O25 4 0.2556 0.2908 0.7553 1
O O26 4 0.2864 0.4486 0.8616 1
O O27 4 0.3062 0.1388 0.9002 1
O O28 4 0.3067 0.7912 0.9054 1
O O29 4 0.3650 0.5051 0.1945 1
O O30 4 0.3961 0.1391 0.2748 1
O O31 4 0.3965 0.0169 0.1108 1
O O32 4 0.4091 0.1864 0.7655 1
O O33 4 0.4290 0.3655 0.1586 1
O O34 4 0.4300 0.3233 0.6651 1
O O35 4 0.4335 0.2674 0.3300 1
O O36 4 0.4377 0.0621 0.8499 1
O O37 4 0.4846 0.4778 0.5222 1
O O38 4 0.4938 0.4050 0.9216 1
] | 2.047 | 0.016 | 0.4603 | 0.0221 |
MP | Cs4Ba(PO3)6 | data_[Cs8Ba2P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [11.7461]
_cell_length_b [11.7461]
_cell_length_c [9.2649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Cs4Ba(PO3)6]
_chemical_formula_sum '[Cs8 Ba2 P12 O36]'
_cell_volume [1107.0234]
_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 6 0.0076 0.2369 0.0092 1
Cs Cs1 2 0.3333 0.6667 0.2498 1
Ba Ba2 2 0.3333 0.6667 0.7594 1
P P3 6 0.0034 0.5484 0.4943 1
P P4 6 0.0231 0.7143 0.7463 1
O O5 6 0.0229 0.6758 0.0848 1
O O6 6 0.0463 0.8361 0.2746 1
O O7 6 0.0475 0.6244 0.3392 1
O O8 6 0.1218 0.5450 0.5491 1
O O9 6 0.1259 0.5489 0.9807 1
O O10 6 0.1696 0.7806 0.7620 1
] | 5.106 | 0.0 | 0.6784 | 0.0 |
MP | CsLa(SO4)2 | data_[Cs4La4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1315]
_cell_length_b [5.5515]
_cell_length_c [18.9526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3597]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsLa(SO4)2]
_chemical_formula_sum '[Cs4 La4 S8 O32]'
_cell_volume [785.4291]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0223 0.7337 0.8844 1
La La1 4 0.4953 0.1875 0.8638 1
S S2 4 0.3002 0.7361 0.7542 1
S S3 4 0.3477 0.2445 0.5214 1
O O4 4 0.2191 0.5534 0.2776 1
O O5 4 0.2269 0.7144 0.6689 1
O O6 4 0.2394 0.0621 0.0376 1
O O7 4 0.2687 0.5107 0.7890 1
O O8 4 0.3014 0.2234 0.4374 1
O O9 4 0.3116 0.0077 0.5500 1
O O10 4 0.4607 0.6857 0.4367 1
O O11 4 0.4986 0.7139 0.2812 1
] | 4.34 | 0.0 | 0.6379 | 0.0 |
MP | Na2MgCrF7 | data_[Na8Mg4Cr4F28]
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
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2704]
_cell_length_b [10.4164]
_cell_length_c [7.5078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2MgCrF7]
_chemical_formula_sum '[Na8 Mg4 Cr4 F28]'
_cell_volume [568.5738]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.2500 0.2500 0.7500 1
Mg Mg2 4 0.2500 0.2500 0.2500 1
Cr Cr3 4 0.0000 0.0000 0.5000 1
F F4 16 0.1964 0.1159 0.4327 1
F F5 8 0.0000 0.0917 0.7294 1
F F6 4 0.0000 0.2500 0.1484 1
] | 4.255 | 0.0 | 0.633 | 0.0 |
MP | Rb2Be3Zn2F12 | data_[Rb8Be12Zn8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.1936]
_cell_length_b [10.1936]
_cell_length_c [10.1936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Be3Zn2F12]
_chemical_formula_sum '[Rb8 Be12 Zn8 F48]'
_cell_volume [1059.1977]
_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 0.0485 0.0485 0.0485 1
Rb Rb1 4 0.1841 0.3159 0.6841 1
Be Be2 12 0.0198 0.2147 0.3756 1
Zn Zn3 4 0.0978 0.9022 0.4022 1
Zn Zn4 4 0.1653 0.6653 0.8347 1
F F5 12 0.0041 0.5622 0.7659 1
F F6 12 0.0119 0.0688 0.3297 1
F F7 12 0.0455 0.8058 0.2299 1
F F8 12 0.0978 0.8365 0.7561 1
] | 5.839 | 0.0 | 0.7122 | 0.0 |
MP | CsK2InF6 | data_[Cs4K8In4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.7589]
_cell_length_b [9.7589]
_cell_length_c [9.7589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsK2InF6]
_chemical_formula_sum '[Cs4 K8 In4 F24]'
_cell_volume [929.3907]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
K K1 8 0.2500 0.2500 0.2500 1
In In2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2156 1
] | 4.79 | 0.128 | 0.6624 | 0.112 |
MP | Sn21H14(Cl4O5)4 | data_[Sn63H42Cl48O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [10.2541]
_cell_length_b [10.2541]
_cell_length_c [44.7745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Sn21H14(Cl4O5)4]
_chemical_formula_sum '[Sn63 H42 Cl48 O60]'
_cell_volume [4077.1260]
_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
[
Sn Sn0 18 0.0057 0.7446 0.7616 1
Sn Sn1 18 0.0378 0.2199 0.1308 1
Sn Sn2 9 0.0000 0.2659 0.0000 1
Sn Sn3 6 0.0000 0.0000 0.0687 1
Sn Sn4 6 0.0000 0.0000 0.3043 1
Sn Sn5 6 0.0000 0.0000 0.5890 1
H H6 18 0.0178 0.8581 0.4610 1
H H7 18 0.0844 0.1962 0.3493 1
H H8 6 0.0000 0.0000 0.1759 1
Cl Cl9 18 0.0010 0.6723 0.6256 1
Cl Cl10 18 0.0065 0.3490 0.6013 1
Cl Cl11 9 0.0000 0.6251 0.5000 1
Cl Cl12 3 0.0000 0.0000 0.5000 1
O O13 18 0.0010 0.1647 0.6645 1
O O14 18 0.0032 0.8263 0.5598 1
O O15 18 0.0202 0.8524 0.8960 1
O O16 6 0.0000 0.0000 0.1541 1
] | 2.968 | 0.0 | 0.5457 | 0.0 |
MP | Te2MoWSe2 | data_[Te2Mo1W1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4400]
_cell_length_b [3.4400]
_cell_length_c [14.5767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2MoWSe2]
_chemical_formula_sum '[Te2 Mo1 W1 Se2]'
_cell_volume [149.3882]
_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
[
Te Te0 1 0.0000 0.0000 0.3714 1
Te Te1 1 0.6667 0.3333 0.6291 1
Mo Mo2 1 0.0000 0.0000 0.7572 1
W W3 1 0.6667 0.3333 0.2428 1
Se Se4 1 0.0000 0.0000 0.1312 1
Se Se5 1 0.6667 0.3333 0.8683 1
] | 0.888 | 0.096 | 0.2938 | 0.09 |
MP | Li2InBi | data_[Li8In4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1062]
_cell_length_b [7.1062]
_cell_length_c [7.1062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2InBi]
_chemical_formula_sum '[Li8 In4 Bi4]'
_cell_volume [358.8537]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.0000 1
Bi Bi2 4 0.0000 0.0000 0.5000 1
] | 0.0 | 0.026 | 0.0 | 0.0325 |
MP | Ni(IO3)2 | data_[Ni4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4352]
_cell_length_b [5.6141]
_cell_length_c [17.8617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ni(IO3)2]
_chemical_formula_sum '[Ni4 I8 O24]'
_cell_volume [545.0293]
_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 0.2206 0.3330 0.8929 1
I I1 4 0.0091 0.6459 0.0763 1
I I2 4 0.2424 0.7650 0.7027 1
O O3 4 0.0206 0.4762 0.8001 1
O O4 4 0.0352 0.0323 0.1556 1
O O5 4 0.0865 0.0219 0.3300 1
O O6 4 0.1054 0.8797 0.4722 1
O O7 4 0.1088 0.6133 0.6197 1
O O8 4 0.2377 0.6610 0.9468 1
] | 2.935 | 0.052 | 0.543 | 0.056 |
MP | HgWO4 | data_[Hg4W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6103]
_cell_length_b [6.2170]
_cell_length_c [5.2741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgWO4]
_chemical_formula_sum '[Hg4 W4 O16]'
_cell_volume [348.5098]
_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
[
Hg Hg0 4 0.2500 0.2500 0.5000 1
W W1 4 0.0000 0.1807 0.7500 1
O O2 8 0.0953 0.0922 0.5271 1
O O3 8 0.1168 0.3592 0.9757 1
] | 2.288 | 0.024 | 0.4853 | 0.0305 |
MP | KPH3NO3 | data_[K4P4H12N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
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 [P2_1/c]
_cell_length_a [6.1639]
_cell_length_b [6.9238]
_cell_length_c [11.9817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KPH3NO3]
_chemical_formula_sum '[K4 P4 H12 N4 O12]'
_cell_volume [440.9026]
_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 0.0425 0.0119 0.7912 1
P P1 4 0.3382 0.6598 0.0886 1
H H2 4 0.1705 0.1504 0.5782 1
H H3 4 0.3617 0.1525 0.5125 1
H H4 4 0.4901 0.1642 0.6765 1
N N5 4 0.3433 0.1027 0.5907 1
O O6 4 0.1338 0.7031 0.9496 1
O O7 4 0.2709 0.7153 0.1905 1
O O8 4 0.3936 0.2116 0.3774 1
] | 4.834 | 0.0 | 0.6647 | 0.0 |
MP | U(PbO2)3 | data_[U8Pb24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.9018]
_cell_length_b [8.3278]
_cell_length_c [12.5599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [U(PbO2)3]
_chemical_formula_sum '[U8 Pb24 O48]'
_cell_volume [1454.0789]
_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
[
U U0 8 0.0863 0.0021 0.2403 1
Pb Pb1 8 0.2317 0.0319 0.4952 1
Pb Pb2 4 0.0036 0.7500 0.4846 1
Pb Pb3 4 0.0332 0.7500 0.9714 1
Pb Pb4 4 0.1481 0.2500 0.7688 1
Pb Pb5 4 0.1827 0.7500 0.7379 1
O O6 8 0.0518 0.5578 0.7942 1
O O7 8 0.0679 0.0496 0.4009 1
O O8 8 0.1085 0.5518 0.0815 1
O O9 8 0.2287 0.5384 0.2735 1
O O10 4 0.0389 0.7500 0.2749 1
O O11 4 0.1295 0.2500 0.2083 1
O O12 4 0.1532 0.2500 0.5855 1
O O13 4 0.2010 0.7500 0.9155 1
] | 1.611 | 0.0 | 0.4085 | 0.0 |
MP | Cs3SbSe4 | data_[Cs12Sb4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4268]
_cell_length_b [12.1926]
_cell_length_c [10.8689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3SbSe4]
_chemical_formula_sum '[Cs12 Sb4 Se16]'
_cell_volume [1381.7670]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0573 0.0438 0.1973 1
Cs Cs1 4 0.1437 0.7500 0.4207 1
Sb Sb2 4 0.2302 0.7500 0.9783 1
Se Se3 8 0.1475 0.0784 0.5316 1
Se Se4 4 0.0152 0.7500 0.0858 1
Se Se5 4 0.1913 0.7500 0.7498 1
] | 1.387 | 0.0 | 0.3777 | 0.0 |
MP | Co4Pb(CO)16 | data_[Co16Pb4C64O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [12.2595]
_cell_length_b [12.3448]
_cell_length_c [17.2874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Co4Pb(CO)16]
_chemical_formula_sum '[Co16 Pb4 C64 O64]'
_cell_volume [2616.2989]
_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
[
Co Co0 8 0.0629 0.7318 0.8225 1
Co Co1 8 0.2327 0.5670 0.5102 1
Pb Pb2 4 0.2500 0.7500 0.4155 1
C C3 8 0.0046 0.6706 0.9055 1
C C4 8 0.0538 0.2222 0.7368 1
C C5 8 0.0679 0.6244 0.3191 1
C C6 8 0.0951 0.6097 0.5193 1
C C7 8 0.1465 0.6474 0.7641 1
C C8 8 0.1666 0.6297 0.0692 1
C C9 8 0.2176 0.0487 0.0683 1
C C10 8 0.2224 0.0047 0.4265 1
O O11 8 0.0042 0.6314 0.5300 1
O O12 8 0.0394 0.1279 0.5434 1
O O13 8 0.0599 0.5309 0.3152 1
O O14 8 0.1010 0.6620 0.1117 1
O O15 8 0.1301 0.2155 0.7755 1
O O16 8 0.1940 0.0578 0.3751 1
O O17 8 0.1946 0.5897 0.7236 1
O O18 8 0.2066 0.1248 0.1065 1
] | 1.634 | 0.422 | 0.4115 | 0.2642 |
MP | Rb3Os2Br9 | data_[Rb6Os4Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Os 2.2000 1.3000 0.6730
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.6412]
_cell_length_b [7.6412]
_cell_length_c [18.5492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Rb3Os2Br9]
_chemical_formula_sum '[Rb6 Os4 Br18]'
_cell_volume [937.9433]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3333 0.6667 0.5633 1
Rb Rb1 2 0.0000 0.0000 0.2500 1
Os Os2 4 0.3333 0.6667 0.3235 1
Br Br3 12 0.1786 0.3572 0.0968 1
Br Br4 6 0.0085 0.5043 0.2500 1
] | 0.487 | 0.0 | 0.2015 | 0.0 |
MP | Ba2GdSbO6 | data_[Ba8Gd4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5801]
_cell_length_b [8.5801]
_cell_length_c [8.5801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2GdSbO6]
_chemical_formula_sum '[Ba8 Gd4 Sb4 O24]'
_cell_volume [631.6420]
_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 8 0.2500 0.2500 0.2500 1
Gd Gd1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2352 1
] | 3.484 | 0.0 | 0.5841 | 0.0 |
MP | KSmH2S2O9 | data_[K4Sm4H8S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
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 [P2_1/c]
_cell_length_a [10.1299]
_cell_length_b [8.5529]
_cell_length_c [10.4598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSmH2S2O9]
_chemical_formula_sum '[K4 Sm4 H8 S8 O36]'
_cell_volume [795.6806]
_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 0.2139 0.6850 0.1924 1
Sm Sm1 4 0.2611 0.1533 0.0323 1
H H2 4 0.2858 0.0143 0.4469 1
H H3 4 0.4079 0.0194 0.6109 1
S S4 4 0.0503 0.1323 0.1776 1
S S5 4 0.4846 0.1869 0.8899 1
O O6 4 0.0542 0.2462 0.0704 1
O O7 4 0.0711 0.2132 0.3115 1
O O8 4 0.0987 0.5536 0.3877 1
O O9 4 0.1753 0.0187 0.2113 1
O O10 4 0.3052 0.0539 0.5423 1
O O11 4 0.3395 0.1034 0.8474 1
O O12 4 0.4037 0.5792 0.6171 1
O O13 4 0.4586 0.1851 0.2827 1
O O14 4 0.4620 0.7483 0.9623 1
] | 5.517 | 0.009 | 0.6979 | 0.014 |
MP | SrH2I2O7 | data_[Sr4H8I8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1406]
_cell_length_b [7.8888]
_cell_length_c [8.9905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrH2I2O7]
_chemical_formula_sum '[Sr4 H8 I8 O28]'
_cell_volume [703.4324]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1600 0.2500 1
H H1 8 0.0274 0.2337 0.6921 1
I I2 8 0.1861 0.4722 0.1726 1
O O3 8 0.0781 0.3356 0.5703 1
O O4 8 0.1486 0.0710 0.1720 1
O O5 8 0.1790 0.5850 0.8632 1
O O6 4 0.0000 0.1614 0.7500 1
] | 3.541 | 0.017 | 0.588 | 0.0232 |
MP | LiReO5 | data_[Li4Re4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8584]
_cell_length_b [10.9902]
_cell_length_c [6.1683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiReO5]
_chemical_formula_sum '[Li4 Re4 O20]'
_cell_volume [454.8590]
_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 0.1212 0.6856 0.2341 1
Re Re1 4 0.2401 0.1054 0.0071 1
O O2 4 0.0515 0.2183 0.0073 1
O O3 4 0.1457 0.5145 0.3262 1
O O4 4 0.2813 0.7011 0.9681 1
O O5 4 0.3191 0.0484 0.2721 1
O O6 4 0.4408 0.1705 0.9141 1
] | 0.91 | 0.344 | 0.298 | 0.2297 |
MP | RuC4(IO2)2 | data_[Ru4C16I8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
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 [C2/c]
_cell_length_a [7.2216]
_cell_length_b [11.1456]
_cell_length_c [12.8515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RuC4(IO2)2]
_chemical_formula_sum '[Ru4 C16 I8 O16]'
_cell_volume [1034.2298]
_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
[
Ru Ru0 4 0.0000 0.0167 0.7500 1
C C1 8 0.1138 0.1289 0.6573 1
C C2 8 0.2275 0.0082 0.8382 1
I I3 8 0.1582 0.1586 0.1248 1
O O4 8 0.1383 0.4959 0.1125 1
O O5 8 0.1821 0.1947 0.6002 1
] | 2.061 | 0.042 | 0.4618 | 0.0474 |
MP | LaMn3Cr4O12 | data_[La2Mn6Cr8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.5339]
_cell_length_b [7.5339]
_cell_length_c [7.5339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [LaMn3Cr4O12]
_chemical_formula_sum '[La2 Mn6 Cr8 O24]'
_cell_volume [427.6259]
_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
[
La La0 2 0.0000 0.0000 0.0000 1
Mn Mn1 6 0.0000 0.0000 0.5000 1
Cr Cr2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.3095 0.1755 1
] | 1.643 | 0.042 | 0.4126 | 0.0474 |
MP | CdSnPd2 | data_[Cd2Sn2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.3308]
_cell_length_b [11.1037]
_cell_length_c [15.7067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CdSnPd2]
_chemical_formula_sum '[Cd2 Sn2 Pd4]'
_cell_volume [1801.7162]
_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
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Sn Sn1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2378 0.5000 0.5000 1
] | 0.702 | 1.637 | 0.2547 | 0.5941 |
MP | ScAuO2 | data_[Sc2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2687]
_cell_length_b [3.2687]
_cell_length_c [12.3061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScAuO2]
_chemical_formula_sum '[Sc2 Au2 O4]'
_cell_volume [113.8710]
_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
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Au Au1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4185 1
] | 1.78 | 0.012 | 0.4297 | 0.0176 |
MP | Zn2CuPd | data_[Zn4Cu2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5282]
_cell_length_b [9.8019]
_cell_length_c [13.8325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zn2CuPd]
_chemical_formula_sum '[Zn4 Cu2 Pd2]'
_cell_volume [1291.8712]
_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 4 0.2473 0.0000 0.0000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.115 | 1.596 | 0.0716 | 0.5864 |
MP | CsLi(B3O5)2 | data_[Cs4Li4B24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [10.5284]
_cell_length_b [10.5284]
_cell_length_c [9.4024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CsLi(B3O5)2]
_chemical_formula_sum '[Cs4 Li4 B24 O40]'
_cell_volume [1042.2271]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.0000 0.0000 0.5000 1
B B2 16 0.1507 0.7293 0.8099 1
B B3 8 0.0195 0.2500 0.6250 1
O O4 16 0.0617 0.7002 0.5092 1
O O5 16 0.0997 0.1439 0.5735 1
O O6 8 0.2034 0.2500 0.1250 1
] | 5.202 | 0.001 | 0.6831 | 0.0024 |
MP | Ba(LaI4)2 | data_[Ba2La4I16]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0424]
_cell_length_b [14.6106]
_cell_length_c [6.3823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(LaI4)2]
_chemical_formula_sum '[Ba2 La4 I16]'
_cell_volume [908.6194]
_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 0.0000 0.0000 0.0000 1
La La1 4 0.0000 0.3186 0.5000 1
I I2 8 0.1919 0.1317 0.5780 1
I I3 4 0.0000 0.2455 0.0000 1
I I4 4 0.1187 0.5000 0.8048 1
] | 2.156 | 0.078 | 0.4719 | 0.0768 |
MP | Mn3Al2(SiO4)3 | data_[Mn24Al16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.7431]
_cell_length_b [11.7431]
_cell_length_c [11.7431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mn3Al2(SiO4)3]
_chemical_formula_sum '[Mn24 Al16 Si24 O96]'
_cell_volume [1619.3575]
_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 24 0.0000 0.2500 0.1250 1
Al Al1 16 0.0000 0.0000 0.0000 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0349 0.0473 0.6522 1
] | 3.743 | 0.01 | 0.6015 | 0.0152 |
MP | La2(N4O9)3 | data_[La8N48O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [13.6286]
_cell_length_b [13.6286]
_cell_length_c [13.6286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [La2(N4O9)3]
_chemical_formula_sum '[La8 N48 O108]'
_cell_volume [2531.3648]
_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
[
La La0 8 0.0528 0.0528 0.0528 1
N N1 24 0.0906 0.6378 0.6042 1
N N2 12 0.0170 0.2670 0.1250 1
N N3 12 0.0611 0.8750 0.6889 1
O O4 24 0.0048 0.8490 0.3411 1
O O5 24 0.0069 0.6765 0.5901 1
O O6 24 0.0571 0.3883 0.4395 1
O O7 24 0.0748 0.6001 0.0869 1
O O8 12 0.0510 0.6990 0.3750 1
] | 0.009 | 0.461 | 0.0097 | 0.2803 |
MP | K3Mo12PO40 | data_[K6Mo24P2O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [11.9276]
_cell_length_b [11.9276]
_cell_length_c [11.9276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [K3Mo12PO40]
_chemical_formula_sum '[K6 Mo24 P2 O80]'
_cell_volume [1696.9017]
_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 6 0.0000 0.0000 0.5000 1
Mo Mo1 24 0.0079 0.2143 0.2143 1
P P2 2 0.0000 0.0000 0.0000 1
O O3 24 0.0158 0.3145 0.6855 1
O O4 24 0.0983 0.0983 0.7453 1
O O5 24 0.1244 0.1244 0.2844 1
O O6 8 0.0749 0.0749 0.0749 1
] | 2.253 | 0.0 | 0.4818 | 0.0 |
MP | TeWSe | data_[Te4W4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4377]
_cell_length_b [3.4377]
_cell_length_c [39.1936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TeWSe]
_chemical_formula_sum '[Te4 W4 Se4]'
_cell_volume [401.1278]
_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
[
Te Te0 1 0.3333 0.6667 0.6099 1
Te Te1 1 0.3333 0.6667 0.7052 1
Te Te2 1 0.6667 0.3333 0.4220 1
Te Te3 1 0.6667 0.3333 0.5172 1
W W4 1 0.3333 0.6667 0.0939 1
W W5 1 0.3333 0.6667 0.4696 1
W W6 1 0.6667 0.3333 0.2818 1
W W7 1 0.6667 0.3333 0.6576 1
Se Se8 1 0.3333 0.6667 0.2399 1
Se Se9 1 0.3333 0.6667 0.3237 1
Se Se10 1 0.6667 0.3333 0.0520 1
Se Se11 1 0.6667 0.3333 0.1358 1
] | 0.892 | 0.043 | 0.2945 | 0.0483 |
MP | YScS3 | data_[Y4Sc4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0268]
_cell_length_b [9.5503]
_cell_length_c [6.3982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YScS3]
_chemical_formula_sum '[Y4 Sc4 S12]'
_cell_volume [429.3674]
_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
[
Y Y0 4 0.1011 0.2500 0.4589 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
S S2 8 0.1847 0.5710 0.6763 1
S S3 4 0.0474 0.7500 0.1438 1
] | 1.776 | 0.002 | 0.4292 | 0.0042 |
MP | NaLiCO3 | data_[Na3Li3C3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.4184]
_cell_length_b [8.4184]
_cell_length_c [3.4038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [NaLiCO3]
_chemical_formula_sum '[Na3 Li3 C3 O9]'
_cell_volume [208.9031]
_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 0.6555 0.5000 1
Li Li1 3 0.0000 0.2898 0.0000 1
C C2 2 0.3333 0.6667 0.0000 1
C C3 1 0.0000 0.0000 0.5000 1
O O4 6 0.2365 0.7480 0.0000 1
O O5 3 0.0000 0.1545 0.5000 1
] | 4.313 | 0.009 | 0.6363 | 0.014 |
MP | Na2SnBAsO7 | data_[Na4Sn2B2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5251]
_cell_length_b [6.9474]
_cell_length_c [9.5155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2SnBAsO7]
_chemical_formula_sum '[Na4 Sn2 B2 As2 O14]'
_cell_volume [364.8080]
_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 0.2350 0.0167 0.8222 1
Sn Sn1 2 0.2244 0.7500 0.3379 1
B B2 2 0.2775 0.7500 0.0735 1
As As3 2 0.2717 0.2500 0.4318 1
O O4 4 0.1914 0.0551 0.3299 1
O O5 2 0.0502 0.7500 0.1397 1
O O6 2 0.1347 0.2500 0.5913 1
O O7 2 0.3100 0.7500 0.9371 1
O O8 2 0.4147 0.7500 0.5320 1
O O9 2 0.4703 0.7500 0.1826 1
] | 1.312 | 0.078 | 0.3665 | 0.0768 |
MP | KYP2H4O9 | data_[K4Y4P8H16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
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 [7.8375]
_cell_length_b [10.6445]
_cell_length_c [10.1617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KYP2H4O9]
_chemical_formula_sum '[K4 Y4 P8 H16 O36]'
_cell_volume [846.6090]
_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 0.2476 0.2135 0.1543 1
Y Y1 4 0.2516 0.6197 0.3295 1
P P2 4 0.0375 0.6480 0.6278 1
P P3 4 0.3987 0.6068 0.6678 1
H H4 4 0.1511 0.6170 0.0396 1
H H5 4 0.2745 0.0046 0.5433 1
H H6 4 0.4217 0.0730 0.3728 1
H H7 4 0.4554 0.1879 0.4648 1
O O8 4 0.0455 0.7418 0.2241 1
O O9 4 0.0651 0.6906 0.4862 1
O O10 4 0.1221 0.0684 0.8596 1
O O11 4 0.2002 0.5557 0.6702 1
O O12 4 0.2141 0.5571 0.0972 1
O O13 4 0.3698 0.1220 0.4433 1
O O14 4 0.4169 0.7170 0.7642 1
O O15 4 0.4281 0.6456 0.5254 1
O O16 4 0.4988 0.5078 0.2827 1
] | 5.018 | 0.024 | 0.674 | 0.0305 |
MP | Nd4CuTe5(ClO5)3 | data_[Nd16Cu4Te20Cl12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [C2]
_cell_length_a [23.2635]
_cell_length_b [5.7313]
_cell_length_c [17.9226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Nd4CuTe5(ClO5)3]
_chemical_formula_sum '[Nd16 Cu4 Te20 Cl12 O60]'
_cell_volume [1956.9563]
_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
[
Nd Nd0 4 0.0804 0.3300 0.1988 1
Nd Nd1 4 0.0907 0.3135 0.4266 1
Nd Nd2 4 0.2094 0.8268 0.6289 1
Nd Nd3 2 0.0000 0.7701 0.5000 1
Nd Nd4 2 0.0000 0.8226 0.0000 1
Cu Cu5 4 0.2072 0.5401 0.9134 1
Te Te6 4 0.0047 0.8581 0.7333 1
Te Te7 4 0.0950 0.2619 0.9775 1
Te Te8 4 0.1091 0.3109 0.6478 1
Te Te9 4 0.1922 0.8656 0.1872 1
Te Te10 4 0.2038 0.7233 0.4117 1
Cl Cl11 4 0.0995 0.3400 0.8217 1
Cl Cl12 4 0.1901 0.7560 0.7785 1
Cl Cl13 4 0.1934 0.8195 0.9986 1
O O14 4 0.0107 0.9225 0.3817 1
O O15 4 0.0154 0.4236 0.5935 1
O O16 4 0.0217 0.0486 0.8966 1
O O17 4 0.0289 0.5122 0.9356 1
O O18 4 0.0571 0.5979 0.3014 1
O O19 4 0.0666 0.0855 0.2978 1
O O20 4 0.0883 0.1472 0.0750 1
O O21 4 0.0946 0.0619 0.5653 1
O O22 4 0.1100 0.6882 0.1518 1
O O23 4 0.1169 0.5372 0.5740 1
O O24 4 0.1800 0.4281 0.3513 1
O O25 4 0.1838 0.6178 0.4955 1
O O26 4 0.1881 0.1023 0.2593 1
O O27 4 0.2002 0.1150 0.5179 1
O O28 4 0.2399 0.1970 0.7047 1
] | 1.491 | 0.0 | 0.3924 | 0.0 |
MP | LiCuO | data_[Li8Cu8O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.5009]
_cell_length_b [8.5009]
_cell_length_c [3.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LiCuO]
_chemical_formula_sum '[Li8 Cu8 O8]'
_cell_volume [283.9248]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.3485 0.0000 1
Cu Cu1 8 0.1576 0.1576 0.5000 1
O O2 8 0.0000 0.3104 0.5000 1
] | 1.438 | 0.0 | 0.385 | 0.0 |
MP | NbCl4 | data_[Nb4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1162]
_cell_length_b [6.8970]
_cell_length_c [8.7388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbCl4]
_chemical_formula_sum '[Nb4 Cl16]'
_cell_volume [603.0350]
_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
[
Nb Nb0 4 0.0000 0.2200 0.0000 1
Cl Cl1 8 0.0212 0.2444 0.2846 1
Cl Cl2 4 0.1668 0.5000 0.1444 1
Cl Cl3 4 0.1918 0.0000 0.1660 1
] | 1.08 | 0.0 | 0.329 | 0.0 |
MP | Sr6La14Mg7Ti13O60 | data_[Sr6La14Mg7Ti13O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6032]
_cell_length_b [5.6189]
_cell_length_c [39.5603]
_cell_angle_alpha [89.9548]
_cell_angle_beta [89.9461]
_cell_angle_gamma [89.7104]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr6La14Mg7Ti13O60]
_chemical_formula_sum '[Sr6 La14 Mg7 Ti13 O60]'
_cell_volume [1245.4859]
_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
[
Sr Sr0 1 0.0124 0.9970 0.8524 1
Sr Sr1 1 0.0141 0.9959 0.6525 1
Sr Sr2 1 0.0158 0.9969 0.0502 1
Sr Sr3 1 0.4842 0.4935 0.9478 1
Sr Sr4 1 0.5167 0.5065 0.8534 1
Sr Sr5 1 0.5172 0.5054 0.6528 1
La La6 1 0.0168 0.0027 0.4489 1
La La7 1 0.0170 0.0041 0.2488 1
La La8 1 0.4669 0.4864 0.3490 1
La La9 1 0.4682 0.4881 0.1490 1
La La10 1 0.4754 0.4918 0.5491 1
La La11 1 0.4764 0.4904 0.7489 1
La La12 1 0.5264 0.5093 0.0509 1
La La13 1 0.5330 0.5127 0.4490 1
La La14 1 0.5332 0.5140 0.2491 1
La La15 1 0.9813 0.0012 0.5493 1
La La16 1 0.9828 0.9960 0.3488 1
La La17 1 0.9834 0.0013 0.7489 1
La La18 1 0.9840 0.9982 0.1486 1
La La19 1 0.9851 0.0027 0.9462 1
Mg Mg20 1 0.0002 0.5003 0.9002 1
Mg Mg21 1 0.0003 0.4997 0.3996 1
Mg Mg22 1 0.0009 0.4991 0.4994 1
Mg Mg23 1 0.0010 0.5008 0.2000 1
Mg Mg24 1 0.9988 0.5008 0.7000 1
Mg Mg25 1 0.9991 0.5012 0.1003 1
Mg Mg26 1 0.9995 0.4999 0.2998 1
Ti Ti27 1 0.0052 0.4901 0.9999 1
Ti Ti28 1 0.4950 0.9947 0.6018 1
Ti Ti29 1 0.4952 0.9928 0.8019 1
Ti Ti30 1 0.4989 0.9957 0.8998 1
Ti Ti31 1 0.4991 0.0006 0.4995 1
Ti Ti32 1 0.4998 0.9995 0.3987 1
Ti Ti33 1 0.4999 0.0007 0.2987 1
Ti Ti34 1 0.5000 0.9913 0.7007 1
Ti Ti35 1 0.5002 0.0002 0.1987 1
Ti Ti36 1 0.5003 0.9968 0.0986 1
Ti Ti37 1 0.5043 0.9925 0.9991 1
Ti Ti38 1 0.9936 0.4993 0.8014 1
Ti Ti39 1 0.9939 0.5014 0.6013 1
O O40 1 0.0067 0.5807 0.9530 1
O O41 1 0.0174 0.5807 0.5513 1
O O42 1 0.0174 0.5804 0.7517 1
O O43 1 0.0255 0.5919 0.3500 1
O O44 1 0.0263 0.5938 0.1504 1
O O45 1 0.2305 0.2328 0.9927 1
O O46 1 0.2362 0.2185 0.1912 1
O O47 1 0.2365 0.2179 0.3911 1
O O48 1 0.2372 0.2214 0.5098 1
O O49 1 0.2376 0.2198 0.3097 1
O O50 1 0.2376 0.2227 0.9078 1
O O51 1 0.2383 0.2351 0.7904 1
O O52 1 0.2384 0.2347 0.5904 1
O O53 1 0.2397 0.2234 0.1093 1
O O54 1 0.2409 0.2274 0.7087 1
O O55 1 0.2686 0.7390 0.6060 1
O O56 1 0.2699 0.7488 0.8944 1
O O57 1 0.2701 0.7396 0.8061 1
O O58 1 0.2727 0.7342 0.0086 1
O O59 1 0.2735 0.7452 0.6941 1
O O60 1 0.2800 0.7395 0.4918 1
O O61 1 0.2806 0.7406 0.4099 1
O O62 1 0.2809 0.7411 0.2912 1
O O63 1 0.2817 0.7412 0.2100 1
O O64 1 0.2828 0.7367 0.0920 1
O O65 1 0.4876 0.0866 0.4506 1
O O66 1 0.4877 0.0883 0.2506 1
O O67 1 0.4915 0.0825 0.0498 1
O O68 1 0.4927 0.0666 0.8483 1
O O69 1 0.4930 0.0661 0.6481 1
O O70 1 0.5080 0.9375 0.9517 1
O O71 1 0.5103 0.9244 0.7503 1
O O72 1 0.5108 0.9160 0.1506 1
O O73 1 0.5116 0.9197 0.5502 1
O O74 1 0.5124 0.9120 0.3506 1
O O75 1 0.7187 0.2590 0.3910 1
O O76 1 0.7190 0.2589 0.3098 1
O O77 1 0.7199 0.2593 0.1911 1
O O78 1 0.7207 0.2600 0.1088 1
O O79 1 0.7215 0.2593 0.5097 1
O O80 1 0.7255 0.2585 0.7087 1
O O81 1 0.7340 0.2478 0.9074 1
O O82 1 0.7361 0.2635 0.5903 1
O O83 1 0.7370 0.2639 0.7903 1
O O84 1 0.7373 0.2589 0.9928 1
O O85 1 0.7545 0.7644 0.0080 1
O O86 1 0.7553 0.7735 0.0925 1
O O87 1 0.7578 0.7748 0.8946 1
O O88 1 0.7592 0.7765 0.6940 1
O O89 1 0.7621 0.7804 0.2098 1
O O90 1 0.7623 0.7798 0.4098 1
O O91 1 0.7634 0.7818 0.2912 1
O O92 1 0.7638 0.7802 0.4917 1
O O93 1 0.7639 0.7667 0.8058 1
O O94 1 0.7651 0.7660 0.6057 1
O O95 1 0.9742 0.4072 0.4498 1
O O96 1 0.9744 0.4082 0.2501 1
O O97 1 0.9809 0.4386 0.0480 1
O O98 1 0.9924 0.4360 0.6469 1
O O99 1 0.9932 0.4385 0.8470 1
] | 1.806 | 0.024 | 0.4329 | 0.0305 |
MP | Tl2P4Pd3O14 | data_[Tl8P16Pd12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [10.1453]
_cell_length_b [14.2286]
_cell_length_c [10.1718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Tl2P4Pd3O14]
_chemical_formula_sum '[Tl8 P16 Pd12 O56]'
_cell_volume [1468.3237]
_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 8 0.0000 0.0239 0.3136 1
P P1 16 0.2198 0.1497 0.9755 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
Pd Pd3 4 0.0000 0.2500 0.5594 1
Pd Pd4 4 0.2500 0.2500 0.2500 1
O O5 16 0.1331 0.6421 0.4373 1
O O6 16 0.1423 0.0735 0.9024 1
O O7 16 0.1927 0.1460 0.1247 1
O O8 8 0.1670 0.2500 0.9199 1
] | 1.175 | 0.0 | 0.345 | 0.0 |
MP | CaP3H16(NO4)3 | data_[Ca4P12H64N12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
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 [P2_1/c]
_cell_length_a [7.0043]
_cell_length_b [18.8707]
_cell_length_c [11.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaP3H16(NO4)3]
_chemical_formula_sum '[Ca4 P12 H64 N12 O48]'
_cell_volume [1411.6975]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.4086 0.1822 0.0085 1
P P1 4 0.0292 0.7094 0.4157 1
P P2 4 0.3795 0.1772 0.2965 1
P P3 4 0.4439 0.0340 0.2162 1
H H4 4 0.0127 0.0099 0.1438 1
H H5 4 0.0337 0.6596 0.9972 1
H H6 4 0.0591 0.0862 0.4452 1
H H7 4 0.0864 0.1705 0.4062 1
H H8 4 0.1522 0.6332 0.1496 1
H H9 4 0.1538 0.6709 0.6628 1
H H10 4 0.1746 0.5745 0.4212 1
H H11 4 0.1789 0.1633 0.7298 1
H H12 4 0.2055 0.5144 0.3238 1
H H13 4 0.2112 0.6751 0.8163 1
H H14 4 0.2318 0.0120 0.9672 1
H H15 4 0.2344 0.5240 0.9316 1
H H16 4 0.2561 0.0036 0.5654 1
H H17 4 0.2933 0.6030 0.7530 1
H H18 4 0.3033 0.0890 0.7645 1
H H19 4 0.4013 0.6868 0.7637 1
N N20 4 0.0124 0.6369 0.0738 1
N N21 4 0.1481 0.5217 0.3927 1
N N22 4 0.2687 0.6582 0.7514 1
O O23 4 0.0329 0.7122 0.8792 1
O O24 4 0.0565 0.1997 0.9845 1
O O25 4 0.1316 0.1672 0.2125 1
O O26 4 0.2010 0.0147 0.4746 1
O O27 4 0.2341 0.6700 0.4440 1
O O28 4 0.2720 0.5153 0.7161 1
O O29 4 0.2875 0.1358 0.7983 1
O O30 4 0.3369 0.0001 0.7276 1
O O31 4 0.3931 0.0706 0.0906 1
O O32 4 0.4018 0.2050 0.4222 1
O O33 4 0.4670 0.0974 0.3200 1
O O34 4 0.4795 0.2167 0.2226 1
] | 4.794 | 0.017 | 0.6626 | 0.0232 |
MP | B5H4NO8 | data_[B40H32N8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
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 [Pbca]
_cell_length_a [7.7155]
_cell_length_b [12.1134]
_cell_length_c [14.9706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [B5H4NO8]
_chemical_formula_sum '[B40 H32 N8 O64]'
_cell_volume [1399.1536]
_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
[
B B0 8 0.0105 0.5214 0.6533 1
B B1 8 0.0519 0.2211 0.8708 1
B B2 8 0.0742 0.1059 0.2832 1
B B3 8 0.0887 0.6005 0.0822 1
B B4 8 0.2016 0.0710 0.9553 1
H H5 8 0.0139 0.2384 0.1603 1
H H6 8 0.0188 0.6680 0.9193 1
H H7 8 0.1351 0.1480 0.6600 1
H H8 8 0.1658 0.2426 0.5805 1
N N9 8 0.0733 0.2045 0.6198 1
O O10 8 0.0114 0.5428 0.1523 1
O O11 8 0.0442 0.6286 0.6720 1
O O12 8 0.0718 0.7121 0.0746 1
O O13 8 0.0934 0.0648 0.1980 1
O O14 8 0.1065 0.5110 0.4127 1
O O15 8 0.1288 0.2106 0.2997 1
O O16 8 0.1858 0.5378 0.0228 1
O O17 8 0.1887 0.1788 0.9308 1
] | 5.73 | 0.0 | 0.7074 | 0.0 |
MP | Sr3(GaAs2)2 | data_[Sr12Ga8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6515]
_cell_length_b [10.6317]
_cell_length_c [6.8924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3(GaAs2)2]
_chemical_formula_sum '[Sr12 Ga8 As16]'
_cell_volume [1000.3389]
_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 8 0.1233 0.1274 0.9648 1
Sr Sr1 4 0.0000 0.4002 0.2500 1
Ga Ga2 8 0.2038 0.3790 0.5827 1
As As3 8 0.1160 0.1748 0.4764 1
As As4 8 0.1562 0.4147 0.9287 1
] | 0.677 | 0.0 | 0.249 | 0.0 |
MP | V3(O2F)2 | data_[V12O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.5659]
_cell_length_b [19.7608]
_cell_length_c [3.0802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [V3(O2F)2]
_chemical_formula_sum '[V12 O16 F8]'
_cell_volume [399.6435]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.1605 0.0000 1
V V1 4 0.0000 0.3402 0.5000 1
V V2 2 0.0000 0.0000 0.5000 1
V V3 2 0.0000 0.5000 0.0000 1
O O4 8 0.1913 0.3318 0.0000 1
O O5 4 0.0000 0.0970 0.5000 1
O O6 4 0.0000 0.4344 0.5000 1
F F7 4 0.0000 0.2330 0.5000 1
F F8 4 0.1996 0.0000 0.0000 1
] | 0.491 | 0.066 | 0.2026 | 0.0675 |
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