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 | ScVO4 | data_[Sc4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.8641]
_cell_length_b [6.8641]
_cell_length_c [6.1695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ScVO4]
_chemical_formula_sum '[Sc4 V4 O16]'
_cell_volume [290.6777]
_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
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1934 0.3196 1
] | 2.685 | 0.0 | 0.5221 | 0.0 |
MP | Li2CrO4 | data_[Li36Cr18O72]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.1977]
_cell_length_b [14.1977]
_cell_length_c [9.5155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li2CrO4]
_chemical_formula_sum '[Li36 Cr18 O72]'
_cell_volume [1661.0969]
_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
[
Li Li0 18 0.0181 0.2086 0.5860 1
Li Li1 18 0.0202 0.2136 0.9188 1
Cr Cr2 18 0.0144 0.2108 0.2513 1
O O3 18 0.0058 0.3235 0.2528 1
O O4 18 0.0762 0.2040 0.3967 1
O O5 18 0.0818 0.2090 0.1082 1
O O6 18 0.1048 0.2165 0.7523 1
] | 2.966 | 0.0 | 0.5455 | 0.0 |
MP | Li4GeS4 | data_[Li16Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1611]
_cell_length_b [7.8139]
_cell_length_c [6.1949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li4GeS4]
_chemical_formula_sum '[Li16 Ge4 S16]'
_cell_volume [685.4925]
_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 0.1770 0.5003 0.3074 1
Li Li1 4 0.0000 0.0000 0.5000 1
Li Li2 4 0.0868 0.2500 0.8704 1
Ge Ge3 4 0.0891 0.7500 0.8498 1
S S4 8 0.1562 0.5137 0.7165 1
S S5 4 0.0622 0.2500 0.2694 1
S S6 4 0.0858 0.7500 0.2097 1
] | 2.713 | 0.0 | 0.5245 | 0.0 |
MP | Ba13Ca2Re9(ClO15)3 | data_[Ba26Ca4Re18Cl6O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [18.9998]
_cell_length_b [18.9998]
_cell_length_c [7.8886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Ba13Ca2Re9(ClO15)3]
_chemical_formula_sum '[Ba26 Ca4 Re18 Cl6 O90]'
_cell_volume [2466.1982]
_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 3 0.0004 0.3320 0.5148 1
Ba Ba1 3 0.0866 0.5785 0.2676 1
Ba Ba2 3 0.0869 0.8423 0.2675 1
Ba Ba3 3 0.1741 0.7556 0.7665 1
Ba Ba4 3 0.2444 0.1577 0.7674 1
Ba Ba5 3 0.4188 0.2444 0.2673 1
Ba Ba6 3 0.5077 0.4214 0.7668 1
Ba Ba7 1 0.0000 0.0000 0.5146 1
Ba Ba8 1 0.3333 0.6667 0.0104 1
Ba Ba9 1 0.3333 0.6667 0.5102 1
Ba Ba10 1 0.6667 0.3333 0.0102 1
Ba Ba11 1 0.6667 0.3333 0.5103 1
Ca Ca12 3 0.0007 0.3345 0.0236 1
Ca Ca13 1 0.0000 0.0000 0.0241 1
Re Re14 3 0.0748 0.2035 0.7230 1
Re Re15 3 0.1277 0.5359 0.7180 1
Re Re16 3 0.1994 0.4602 0.2059 1
Re Re17 3 0.2018 0.0709 0.2004 1
Re Re18 3 0.4607 0.2025 0.7180 1
Re Re19 3 0.5326 0.1271 0.2059 1
Cl Cl20 3 0.3333 0.3328 0.5490 1
Cl Cl21 3 0.3336 0.3332 0.0513 1
O O22 3 0.0100 0.2382 0.2417 1
O O23 3 0.0101 0.1038 0.2402 1
O O24 3 0.0409 0.4906 0.5697 1
O O25 3 0.0418 0.8838 0.5718 1
O O26 3 0.0914 0.4341 0.2420 1
O O27 3 0.0925 0.8525 0.8873 1
O O28 3 0.0956 0.5736 0.8875 1
O O29 3 0.0976 0.4296 0.7784 1
O O30 3 0.1000 0.0029 0.7761 1
O O31 3 0.1162 0.2904 0.5723 1
O O32 3 0.1535 0.3714 0.0628 1
O O33 3 0.1561 0.1150 0.0601 1
O O34 3 0.1730 0.6245 0.5723 1
O O35 3 0.1948 0.7684 0.3824 1
O O36 3 0.2157 0.7110 0.0661 1
O O37 3 0.2252 0.5665 0.2541 1
O O38 3 0.2341 0.5592 0.7554 1
O O39 3 0.2343 0.1363 0.3779 1
O O40 3 0.2347 0.0034 0.7750 1
O O41 3 0.2915 0.1156 0.0608 1
O O42 3 0.3735 0.1576 0.5692 1
O O43 3 0.4244 0.1009 0.2405 1
O O44 3 0.4288 0.2402 0.8877 1
O O45 3 0.4305 0.0964 0.7776 1
O O46 3 0.4871 0.0382 0.0625 1
O O47 3 0.5061 0.2912 0.5720 1
O O48 3 0.5284 0.4351 0.3818 1
O O49 3 0.5493 0.3777 0.0661 1
O O50 3 0.5583 0.2333 0.2542 1
O O51 3 0.5669 0.2259 0.7553 1
] | 2.412 | 0.0 | 0.4973 | 0.0 |
MP | LiNiPO4 | data_[Li4Ni4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7751]
_cell_length_b [4.7619]
_cell_length_c [6.5033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li4 Ni4 P4 O16]'
_cell_volume [295.4173]
_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 2 0.0000 0.9664 0.0000 1
Li Li1 2 0.0000 0.9786 0.5000 1
Ni Ni2 4 0.1339 0.5284 0.7085 1
P P3 4 0.1798 0.5031 0.2243 1
O O4 4 0.0845 0.6119 0.3763 1
O O5 4 0.1302 0.6305 0.0051 1
O O6 4 0.1646 0.1007 0.6900 1
O O7 4 0.1676 0.1790 0.2255 1
] | 2.969 | 0.084 | 0.5458 | 0.0813 |
MP | Na2LiAlF6 | data_[Na4Li2Al2F12]
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
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3324]
_cell_length_b [5.4449]
_cell_length_c [9.2614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2LiAlF6]
_chemical_formula_sum '[Na4 Li2 Al2 F12]'
_cell_volume [220.1575]
_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 0.2399 0.0439 0.2497 1
Li Li1 2 0.0000 0.0000 0.5000 1
Al Al2 2 0.5000 0.0000 0.0000 1
F F3 4 0.1846 0.1930 0.9610 1
F F4 4 0.2675 0.7249 0.9563 1
F F5 4 0.3452 0.0231 0.7655 1
] | 7.166 | 0.01 | 0.7643 | 0.0152 |
MP | Na3Nd(AsO4)2 | data_[Na24Nd8As16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.3272]
_cell_length_b [5.6231]
_cell_length_c [19.5479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Na3Nd(AsO4)2]
_chemical_formula_sum '[Na24 Nd8 As16 O64]'
_cell_volume [1574.8481]
_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
[
Na Na0 4 0.0325 0.4572 0.3877 1
Na Na1 4 0.0480 0.0173 0.1471 1
Na Na2 4 0.1149 0.5063 0.0519 1
Na Na3 4 0.1379 0.0118 0.3270 1
Na Na4 4 0.2023 0.5318 0.2319 1
Na Na5 4 0.2165 0.9790 0.9939 1
Nd Nd6 4 0.1114 0.0730 0.8037 1
Nd Nd7 4 0.1381 0.4398 0.5730 1
As As8 4 0.0242 0.5250 0.7242 1
As As9 4 0.0248 0.9654 0.4809 1
As As10 4 0.2246 0.9868 0.6530 1
As As11 4 0.2262 0.5418 0.8960 1
O O12 4 0.0032 0.0125 0.3951 1
O O13 4 0.0053 0.4647 0.1388 1
O O14 4 0.0057 0.2090 0.2618 1
O O15 4 0.0331 0.7035 0.2654 1
O O16 4 0.0366 0.6641 0.4979 1
O O17 4 0.0613 0.9129 0.0304 1
O O18 4 0.1081 0.0506 0.6489 1
O O19 4 0.1233 0.3902 0.8821 1
O O20 4 0.1283 0.1131 0.4968 1
O O21 4 0.1409 0.4609 0.7291 1
O O22 4 0.1877 0.4173 0.3473 1
O O23 4 0.2136 0.8407 0.8757 1
O O24 4 0.2186 0.2091 0.1086 1
O O25 4 0.2437 0.9847 0.2379 1
O O26 4 0.2456 0.7171 0.1176 1
O O27 4 0.2470 0.5330 0.9828 1
] | 3.602 | 0.013 | 0.5922 | 0.0188 |
MP | Na3VS2(O4F)2 | data_[Na12V4S8O32F8]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.0105]
_cell_length_b [14.1905]
_cell_length_c [6.7561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na3VS2(O4F)2]
_chemical_formula_sum '[Na12 V4 S8 O32 F8]'
_cell_volume [863.8575]
_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 0.1670 0.4034 0.9818 1
Na Na1 4 0.0000 0.0492 0.7500 1
V V2 4 0.0000 0.1979 0.2500 1
S S3 8 0.1937 0.3573 0.4985 1
O O4 8 0.0561 0.2997 0.4470 1
O O5 8 0.1425 0.4364 0.6222 1
O O6 8 0.2081 0.2069 0.1165 1
O O7 8 0.2335 0.1106 0.8162 1
F F8 8 0.0695 0.0980 0.4240 1
] | 2.428 | 0.0 | 0.4988 | 0.0 |
MP | Cu2H6Pb5C(SO7)3 | data_[Cu4H12Pb10C2S6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [20.2673]
_cell_length_b [7.2872]
_cell_length_c [6.6826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu2H6Pb5C(SO7)3]
_chemical_formula_sum '[Cu4 H12 Pb10 C2 S6 O42]'
_cell_volume [986.9587]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2494 0.4919 0.1994 1
H H1 4 0.1337 0.6285 0.1170 1
H H2 4 0.1368 0.6580 0.7788 1
H H3 4 0.2493 0.2465 0.4613 1
Pb Pb4 4 0.1008 0.4165 0.4594 1
Pb Pb5 4 0.1619 0.8855 0.4291 1
Pb Pb6 2 0.0000 0.0987 0.0050 1
C C7 2 0.0000 0.8428 0.4151 1
S S8 4 0.1633 0.1226 0.9506 1
S S9 2 0.0000 0.5583 0.9579 1
O O10 4 0.0549 0.7552 0.4478 1
O O11 4 0.0599 0.6772 0.9618 1
O O12 4 0.1162 0.1669 0.1198 1
O O13 4 0.1241 0.1084 0.7620 1
O O14 4 0.1619 0.6056 0.2354 1
O O15 4 0.1639 0.6279 0.6605 1
O O16 4 0.1969 0.9462 0.9992 1
O O17 4 0.2137 0.2711 0.9345 1
O O18 4 0.2277 0.3682 0.4541 1
O O19 2 0.0000 0.0119 0.3549 1
O O20 2 0.0000 0.4309 0.1396 1
O O21 2 0.0000 0.4349 0.7779 1
] | 0.56 | 0.013 | 0.2208 | 0.0188 |
MP | CaH2(SO4)2 | data_[Ca8H16S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [Pbca]
_cell_length_a [6.9984]
_cell_length_b [14.2491]
_cell_length_c [12.8058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaH2(SO4)2]
_chemical_formula_sum '[Ca8 H16 S16 O64]'
_cell_volume [1276.9968]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1517 0.6878 0.0634 1
H H1 8 0.0814 0.6187 0.6776 1
H H2 8 0.1712 0.5234 0.3277 1
S S3 8 0.1354 0.0653 0.6436 1
S S4 8 0.1622 0.6739 0.3600 1
O O5 8 0.0112 0.1844 0.0760 1
O O6 8 0.0156 0.6064 0.9188 1
O O7 8 0.0858 0.0616 0.7564 1
O O8 8 0.1290 0.6911 0.2498 1
O O9 8 0.1850 0.2319 0.4074 1
O O10 8 0.1930 0.6395 0.6326 1
O O11 8 0.2087 0.5248 0.1081 1
O O12 8 0.2398 0.5714 0.3733 1
] | 5.85 | 0.004 | 0.7127 | 0.0073 |
MP | MgSe2 | data_[Mg4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.5200]
_cell_length_b [6.5200]
_cell_length_c [6.5200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [MgSe2]
_chemical_formula_sum '[Mg4 Se8]'
_cell_volume [277.1721]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.1066 0.6066 0.8934 1
] | 1.968 | 0.0 | 0.4516 | 0.0 |
MP | Rb2CdSiO4 | data_[Rb32Cd16Si16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [11.1726]
_cell_length_b [11.6436]
_cell_length_c [16.9368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Rb2CdSiO4]
_chemical_formula_sum '[Rb32 Cd16 Si16 O64]'
_cell_volume [2203.2824]
_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
[
Rb Rb0 8 0.0068 0.2508 0.8594 1
Rb Rb1 8 0.1998 0.2521 0.2380 1
Rb Rb2 8 0.2469 0.4953 0.3906 1
Rb Rb3 4 0.0423 0.0000 0.5000 1
Rb Rb4 4 0.0536 0.5000 0.0000 1
Cd Cd5 8 0.0204 0.2485 0.4061 1
Cd Cd6 8 0.2381 0.0094 0.3434 1
Si Si7 8 0.2480 0.2351 0.5046 1
Si Si8 4 0.0000 0.0104 0.2500 1
Si Si9 4 0.0000 0.4824 0.2500 1
O O10 8 0.0083 0.0899 0.3312 1
O O11 8 0.0137 0.4023 0.3303 1
O O12 8 0.1195 0.4330 0.7586 1
O O13 8 0.1210 0.0724 0.7513 1
O O14 8 0.1263 0.1900 0.0123 1
O O15 8 0.1334 0.3265 0.5049 1
O O16 8 0.2349 0.1428 0.5780 1
O O17 8 0.2424 0.1693 0.4170 1
] | 2.488 | 0.0 | 0.5045 | 0.0 |
MP | K4U5Te2O21 | data_[K4U5Te2O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1155]
_cell_length_b [7.1874]
_cell_length_c [11.5558]
_cell_angle_alpha [99.9940]
_cell_angle_beta [95.4013]
_cell_angle_gamma [99.7726]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4U5Te2O21]
_chemical_formula_sum '[K4 U5 Te2 O21]'
_cell_volume [568.9052]
_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
[
K K0 2 0.3022 0.1603 0.7327 1
K K1 2 0.4375 0.7085 0.9153 1
U U2 2 0.1250 0.5695 0.1800 1
U U3 2 0.2229 0.1249 0.3153 1
U U4 1 0.0000 0.0000 0.0000 1
Te Te5 2 0.3215 0.6853 0.4855 1
O O6 2 0.0071 0.8709 0.6234 1
O O7 2 0.0861 0.8764 0.1616 1
O O8 2 0.1151 0.4710 0.7665 1
O O9 2 0.1268 0.2460 0.1520 1
O O10 2 0.2376 0.8274 0.3733 1
O O11 2 0.2455 0.0103 0.9527 1
O O12 2 0.2857 0.4707 0.3576 1
O O13 2 0.3727 0.6129 0.1339 1
O O14 2 0.4115 0.2319 0.5097 1
O O15 2 0.4656 0.1257 0.2676 1
O O16 1 0.0000 0.5000 0.0000 1
] | 1.769 | 0.0 | 0.4284 | 0.0 |
MP | LiCoO2 | data_[Li8Co8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0058]
_cell_length_b [5.8475]
_cell_length_c [5.8292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCoO2]
_chemical_formula_sum '[Li8 Co8 O16]'
_cell_volume [277.9739]
_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 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.0000 0.5000 1
Co Co3 4 0.2500 0.2500 0.0000 1
Co Co4 2 0.0000 0.5000 0.0000 1
Co Co5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0055 0.2671 0.7681 1
O O7 4 0.2366 0.5000 0.7463 1
O O8 4 0.2402 0.5000 0.2297 1
] | 2.013 | 0.043 | 0.4566 | 0.0483 |
MP | Li3Ni(PO4)2 | data_[Li12Ni4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.1733]
_cell_length_b [10.3901]
_cell_length_c [8.2770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Ni(PO4)2]
_chemical_formula_sum '[Li12 Ni4 P8 O32]'
_cell_volume [677.6674]
_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 2 0.1628 0.6458 0.4067 1
Li Li1 2 0.3481 0.1582 0.0884 1
Li Li2 2 0.3554 0.3476 0.5818 1
Li Li3 2 0.3905 0.8364 0.6513 1
Li Li4 2 0.3949 0.6666 0.1608 1
Li Li5 2 0.4543 0.9231 0.9656 1
Ni Ni6 2 0.0926 0.3410 0.8321 1
Ni Ni7 2 0.0961 0.1612 0.3292 1
P P8 2 0.2320 0.4044 0.2016 1
P P9 2 0.2339 0.1015 0.7053 1
P P10 2 0.2790 0.5876 0.7839 1
P P11 2 0.2911 0.9090 0.2806 1
O O12 2 0.0732 0.1145 0.5473 1
O O13 2 0.0766 0.3843 0.0451 1
O O14 2 0.1161 0.6433 0.8246 1
O O15 2 0.1313 0.8312 0.3042 1
O O16 2 0.1773 0.1701 0.8551 1
O O17 2 0.1883 0.3286 0.3524 1
O O18 2 0.2372 0.0547 0.2406 1
O O19 2 0.2419 0.4391 0.7413 1
O O20 2 0.2547 0.5450 0.2524 1
O O21 2 0.2741 0.9627 0.7581 1
O O22 2 0.3145 0.6545 0.6333 1
O O23 2 0.3496 0.8568 0.1333 1
O O24 2 0.3811 0.1761 0.6708 1
O O25 2 0.3887 0.3411 0.1628 1
O O26 2 0.4258 0.8974 0.4468 1
O O27 2 0.4291 0.5962 0.9431 1
] | 0.698 | 0.074 | 0.2538 | 0.0737 |
MP | LiInO2 | data_[Li4In4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [4.3851]
_cell_length_b [4.3851]
_cell_length_c [9.4191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [LiInO2]
_chemical_formula_sum '[Li4 In4 O8]'
_cell_volume [181.1231]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.2722 1
In In1 4 0.0000 0.0000 0.7542 1
O O2 4 0.0000 0.0000 0.5174 1
O O3 4 0.0000 0.0000 0.9861 1
] | 2.017 | 0.0 | 0.457 | 0.0 |
MP | Na2MnFeF7 | data_[Na8Mn4Fe4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4820]
_cell_length_b [10.7835]
_cell_length_c [7.7134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2MnFeF7]
_chemical_formula_sum '[Na8 Mn4 Fe4 F28]'
_cell_volume [622.3353]
_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
Mn Mn2 4 0.2500 0.2500 0.2500 1
Fe Fe3 4 0.0000 0.0000 0.5000 1
F F4 16 0.1926 0.1122 0.4385 1
F F5 8 0.0000 0.0871 0.7283 1
F F6 4 0.0000 0.2500 0.1294 1
] | 1.398 | 0.025 | 0.3793 | 0.0315 |
MP | MnVHPbO5 | data_[Mn4V4H4Pb4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7684]
_cell_length_b [6.3298]
_cell_length_c [9.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnVHPbO5]
_chemical_formula_sum '[Mn4 V4 H4 Pb4 O20]'
_cell_volume [471.9746]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
V V1 4 0.1275 0.2500 0.3186 1
H H2 4 0.2295 0.7500 0.4806 1
Pb Pb3 4 0.1381 0.2500 0.6829 1
O O4 8 0.1159 0.0153 0.2156 1
O O5 4 0.0429 0.7500 0.5705 1
O O6 4 0.1563 0.2500 0.9319 1
O O7 4 0.1889 0.7500 0.9291 1
] | 1.877 | 0.0 | 0.4412 | 0.0 |
MP | Al4CO4 | data_[Al16C4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7861]
_cell_length_b [8.6257]
_cell_length_c [9.1712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Al4CO4]
_chemical_formula_sum '[Al16 C4 O16]'
_cell_volume [457.7258]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.2293 0.3366 0.5004 1
Al Al1 4 0.0000 0.0625 0.7104 1
Al Al2 4 0.0000 0.3981 0.7903 1
C C3 4 0.0000 0.1953 0.8848 1
O O4 8 0.2442 0.0651 0.1764 1
O O5 4 0.0000 0.1961 0.5551 1
O O6 4 0.0000 0.4423 0.4107 1
] | 3.823 | 0.0 | 0.6067 | 0.0 |
MP | Dy3NbO7 | data_[Dy12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.5003]
_cell_length_b [14.5177]
_cell_length_c [5.3709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Dy3NbO7]
_chemical_formula_sum '[Dy12 Nb4 O28]'
_cell_volume [584.8234]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.0000 0.1202 0.5298 1
Dy Dy1 4 0.2500 0.2500 0.0000 1
Nb Nb2 4 0.2500 0.0000 0.0000 1
O O3 16 0.2174 0.1206 0.2376 1
O O4 8 0.0000 0.0122 0.7867 1
O O5 4 0.0000 0.2500 0.7606 1
] | 2.075 | 0.25 | 0.4633 | 0.1834 |
MP | ZnO | data_[Zn40O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9377]
_cell_length_b [10.1362]
_cell_length_c [10.5709]
_cell_angle_alpha [89.7358]
_cell_angle_beta [86.9858]
_cell_angle_gamma [84.3384]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnO]
_chemical_formula_sum '[Zn40 O40]'
_cell_volume [1058.1571]
_cell_formula_units_Z [40]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0230 0.9569 0.7665 1
Zn Zn1 1 0.0315 0.9039 0.2555 1
Zn Zn2 1 0.0416 0.4300 0.1114 1
Zn Zn3 1 0.0521 0.7239 0.9920 1
Zn Zn4 1 0.0587 0.6150 0.7370 1
Zn Zn5 1 0.0631 0.4671 0.4446 1
Zn Zn6 1 0.1276 0.2090 0.2631 1
Zn Zn7 1 0.1972 0.9925 0.0183 1
Zn Zn8 1 0.2046 0.1625 0.5395 1
Zn Zn9 1 0.2102 0.8083 0.4977 1
Zn Zn10 1 0.2574 0.5375 0.2163 1
Zn Zn11 1 0.2860 0.2158 0.8428 1
Zn Zn12 1 0.3274 0.5255 0.9518 1
Zn Zn13 1 0.3372 0.7339 0.7140 1
Zn Zn14 1 0.3459 0.4232 0.6919 1
Zn Zn15 1 0.3555 0.9549 0.3414 1
Zn Zn16 1 0.3933 0.2197 0.1112 1
Zn Zn17 1 0.4120 0.5137 0.4539 1
Zn Zn18 1 0.4667 0.0028 0.6249 1
Zn Zn19 1 0.5012 0.9559 0.9008 1
Zn Zn20 1 0.5496 0.4367 0.1406 1
Zn Zn21 1 0.5501 0.7165 0.1441 1
Zn Zn22 1 0.5509 0.2261 0.3980 1
Zn Zn23 1 0.5686 0.9962 0.1857 1
Zn Zn24 1 0.5738 0.7303 0.4565 1
Zn Zn25 1 0.5961 0.4024 0.7748 1
Zn Zn26 1 0.6475 0.7201 0.7456 1
Zn Zn27 1 0.6661 0.1635 0.9231 1
Zn Zn28 1 0.7180 0.4528 0.5390 1
Zn Zn29 1 0.7319 0.9550 0.3939 1
Zn Zn30 1 0.7359 0.0186 0.6659 1
Zn Zn31 1 0.7669 0.2178 0.1947 1
Zn Zn32 1 0.7759 0.4592 0.2826 1
Zn Zn33 1 0.7834 0.5691 0.9649 1
Zn Zn34 1 0.8069 0.9158 0.0554 1
Zn Zn35 1 0.8825 0.6848 0.2904 1
Zn Zn36 1 0.8863 0.2027 0.5032 1
Zn Zn37 1 0.9148 0.7452 0.5595 1
Zn Zn38 1 0.9380 0.2649 0.7520 1
Zn Zn39 1 0.9725 0.1609 0.0062 1
O O40 1 0.0691 0.2525 0.4384 1
O O41 1 0.0723 0.0685 0.1565 1
O O42 1 0.0811 0.2082 0.8550 1
O O43 1 0.0831 0.8028 0.6470 1
O O44 1 0.1235 0.8786 0.9073 1
O O45 1 0.1554 0.5668 0.0561 1
O O46 1 0.2062 0.8526 0.3195 1
O O47 1 0.2250 0.3275 0.1600 1
O O48 1 0.2317 0.5360 0.3945 1
O O49 1 0.2547 0.5831 0.7772 1
O O50 1 0.2924 0.2511 0.6617 1
O O51 1 0.3046 0.9918 0.5292 1
O O52 1 0.3518 0.0859 0.9758 1
O O53 1 0.3969 0.7035 0.5307 1
O O54 1 0.4178 0.5893 0.1046 1
O O55 1 0.4204 0.3618 0.8718 1
O O56 1 0.4293 0.1161 0.2729 1
O O57 1 0.4670 0.8510 0.7539 1
O O58 1 0.5101 0.3973 0.3216 1
O O59 1 0.5227 0.4345 0.5962 1
O O60 1 0.5400 0.8349 0.3019 1
O O61 1 0.5866 0.0863 0.7827 1
O O62 1 0.5972 0.2508 0.0784 1
O O63 1 0.6073 0.8742 0.0375 1
O O64 1 0.6104 0.0699 0.5043 1
O O65 1 0.6351 0.5724 0.8481 1
O O66 1 0.7004 0.5632 0.1350 1
O O67 1 0.7259 0.6008 0.4222 1
O O68 1 0.7320 0.8249 0.6227 1
O O69 1 0.7557 0.0315 0.2206 1
O O70 1 0.7638 0.2851 0.3831 1
O O71 1 0.7784 0.3365 0.6803 1
O O72 1 0.8423 0.0520 0.9288 1
O O73 1 0.8906 0.3218 0.0927 1
O O74 1 0.9005 0.8440 0.3962 1
O O75 1 0.9186 0.0810 0.6473 1
O O76 1 0.9300 0.6429 0.8813 1
O O77 1 0.9327 0.7925 0.1392 1
O O78 1 0.9674 0.5042 0.2828 1
O O79 1 0.9701 0.5543 0.5905 1
] | 1.218 | 0.247 | 0.3519 | 0.1818 |
MP | NaGaO2 | data_[Na4Ga4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.6138]
_cell_length_b [7.2377]
_cell_length_c [5.3896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaGaO2]
_chemical_formula_sum '[Na4 Ga4 O8]'
_cell_volume [218.9841]
_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 0.0703 0.6226 0.0131 1
Ga Ga1 4 0.0630 0.1261 0.9996 1
O O2 4 0.0405 0.0888 0.6561 1
O O3 4 0.1149 0.6631 0.5806 1
] | 2.858 | 0.0 | 0.5368 | 0.0 |
MP | LiVCoO4 | data_[Li4V4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [5.9750]
_cell_length_b [5.9750]
_cell_length_c [8.2380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiVCoO4]
_chemical_formula_sum '[Li4 V4 Co4 O16]'
_cell_volume [294.0976]
_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 0.2560 0.5000 0.7500 1
V V1 4 0.0000 0.2803 0.5000 1
Co Co2 4 0.2415 0.2415 0.1250 1
O O3 8 0.0149 0.2309 0.7272 1
O O4 8 0.2279 0.4705 0.4917 1
] | 1.527 | 0.036 | 0.3973 | 0.042 |
MP | ZrP2H4O9 | data_[Zr4P8H16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5083]
_cell_length_b [5.4788]
_cell_length_c [15.8514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrP2H4O9]
_chemical_formula_sum '[Zr4 P8 H16 O36]'
_cell_volume [781.8943]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2409 0.2497 0.4730 1
P P1 4 0.0048 0.2373 0.1071 1
P P2 4 0.4197 0.7334 0.1063 1
H H3 4 0.1421 0.2126 0.2574 1
H H4 4 0.1832 0.5396 0.2280 1
H H5 4 0.3343 0.6850 0.2145 1
H H6 4 0.3357 0.5491 0.3111 1
O O7 4 0.0756 0.1747 0.7096 1
O O8 4 0.0811 0.5010 0.3928 1
O O9 4 0.0937 0.5497 0.9373 1
O O10 4 0.1348 0.1999 0.0718 1
O O11 4 0.2704 0.1319 0.3508 1
O O12 4 0.2749 0.6510 0.2576 1
O O13 4 0.3601 0.5565 0.5394 1
O O14 4 0.3876 0.1771 0.8813 1
O O15 4 0.4013 0.0162 0.5569 1
] | 3.241 | 0.349 | 0.5667 | 0.232 |
MP | Li5V(SiO4)2 | data_[Li10V2Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.3751]
_cell_length_b [7.5601]
_cell_length_c [6.3162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5V(SiO4)2]
_chemical_formula_sum '[Li10 V2 Si4 O16]'
_cell_volume [352.1490]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1830 0.9879 0.2637 1
Li Li1 2 0.0000 0.3278 0.5000 1
Li Li2 2 0.0000 0.6814 0.5000 1
Li Li3 2 0.0000 0.6976 0.0000 1
V V4 2 0.0000 0.3222 0.0000 1
Si Si5 4 0.1757 0.9935 0.7437 1
O O6 4 0.0326 0.8311 0.7500 1
O O7 4 0.0431 0.1769 0.7576 1
O O8 4 0.1944 0.4956 0.0337 1
O O9 4 0.1966 0.5005 0.4629 1
] | 0.218 | 0.045 | 0.1152 | 0.0501 |
MP | RbV3(SeO6)2 | data_[Rb2V6Se4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [7.1685]
_cell_length_b [7.1685]
_cell_length_c [12.0952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [RbV3(SeO6)2]
_chemical_formula_sum '[Rb2 V6 Se4 O24]'
_cell_volume [538.2731]
_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 0.5415 1
V V1 6 0.1265 0.3329 0.2083 1
Se Se2 2 0.0000 0.0000 0.4235 1
Se Se3 2 0.3333 0.6667 0.9899 1
O O4 6 0.0828 0.5415 0.2323 1
O O5 6 0.1229 0.8688 0.3623 1
O O6 6 0.1248 0.8740 0.6781 1
O O7 6 0.2009 0.7882 0.0495 1
] | 2.322 | 0.0 | 0.4886 | 0.0 |
MP | Li2NiH8(CO5)2 | data_[Li4Ni2H16C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0596]
_cell_length_b [5.8911]
_cell_length_c [12.0856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2NiH8(CO5)2]
_chemical_formula_sum '[Li4 Ni2 H16 C4 O20]'
_cell_volume [399.7956]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2217 0.2229 0.3154 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
H H2 4 0.1904 0.6644 0.3634 1
H H3 4 0.2347 0.6879 0.9838 1
H H4 4 0.3293 0.1729 0.5714 1
H H5 4 0.4496 0.0897 0.1036 1
C C6 4 0.2646 0.6436 0.1848 1
O O7 4 0.0981 0.7048 0.6536 1
O O8 4 0.1078 0.7479 0.4099 1
O O9 4 0.3026 0.5284 0.2824 1
O O10 4 0.3195 0.1703 0.0386 1
O O11 4 0.3926 0.6024 0.1216 1
] | 4.422 | 0.052 | 0.6425 | 0.056 |
MP | Li3Mn2P4HO14 | data_[Li3Mn2P4H1O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
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 [P-1]
_cell_length_a [5.1210]
_cell_length_b [5.2636]
_cell_length_c [12.6924]
_cell_angle_alpha [99.7705]
_cell_angle_beta [91.2815]
_cell_angle_gamma [118.2047]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn2P4HO14]
_chemical_formula_sum '[Li3 Mn2 P4 H1 O14]'
_cell_volume [295.0483]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2193 0.8135 0.9936 1
Li Li1 1 0.0000 0.5000 0.5000 1
Mn Mn2 2 0.1208 0.6817 0.7643 1
P P3 2 0.3118 0.2136 0.6273 1
P P4 2 0.4669 0.5829 0.1405 1
H H5 1 0.5000 0.0000 0.5000 1
O O6 2 0.1118 0.9016 0.6441 1
O O7 2 0.1523 0.3357 0.0948 1
O O8 2 0.1557 0.3983 0.6290 1
O O9 2 0.2886 0.5039 0.8741 1
O O10 2 0.4230 0.6213 0.2689 1
O O11 2 0.4577 0.1200 0.8902 1
O O12 2 0.4924 0.2246 0.5320 1
] | 3.907 | 0.051 | 0.612 | 0.0552 |
MP | BaZrF6 | data_[Ba4Zr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.7824]
_cell_length_b [11.5372]
_cell_length_c [5.6135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [BaZrF6]
_chemical_formula_sum '[Ba4 Zr4 F24]'
_cell_volume [504.0211]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2500 0.4444 1
Zr Zr1 4 0.2500 0.0000 0.0000 1
F F2 16 0.1934 0.1253 0.7495 1
F F3 8 0.0000 0.0701 0.1499 1
] | 6.267 | 0.009 | 0.7301 | 0.014 |
MP | Na2SiO3 | data_[Na8Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6295]
_cell_length_b [6.1576]
_cell_length_c [4.8763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2SiO3]
_chemical_formula_sum '[Na8 Si4 O12]'
_cell_volume [319.1612]
_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 0.1651 0.3389 0.4969 1
Si Si1 4 0.0000 0.1578 0.9615 1
O O2 8 0.1297 0.2881 0.0163 1
O O3 4 0.0000 0.0840 0.6254 1
] | 3.866 | 0.0 | 0.6094 | 0.0 |
MP | TbZr6(PO4)9 | data_[Tb2Zr12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [8.9391]
_cell_length_b [8.9391]
_cell_length_c [22.9872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [TbZr6(PO4)9]
_chemical_formula_sum '[Tb2 Zr12 P18 O72]'
_cell_volume [1590.7534]
_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
[
Tb Tb0 2 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0000 0.0000 0.1495 1
Zr Zr2 4 0.3333 0.6667 0.5282 1
Zr Zr3 4 0.3333 0.6667 0.8131 1
P P4 12 0.0546 0.3733 0.4211 1
P P5 6 0.0000 0.2920 0.7500 1
O O6 12 0.0086 0.1767 0.4214 1
O O7 12 0.0312 0.2050 0.6959 1
O O8 12 0.1157 0.4914 0.0742 1
O O9 12 0.1465 0.4603 0.3642 1
O O10 12 0.1589 0.4680 0.7602 1
O O11 12 0.1729 0.4554 0.4737 1
] | 3.726 | 0.008 | 0.6004 | 0.0128 |
MP | H6S(NO2)2 | data_[H24S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5445]
_cell_length_b [8.1990]
_cell_length_c [9.2176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H6S(NO2)2]
_chemical_formula_sum '[H24 S4 N8 O16]'
_cell_volume [419.0219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0130 0.8296 0.8227 1
H H1 4 0.0425 0.9887 0.3114 1
H H2 4 0.1804 0.0725 0.7510 1
H H3 4 0.2053 0.2454 0.3753 1
H H4 4 0.2324 0.0352 0.9337 1
H H5 4 0.2333 0.8004 0.6989 1
S S6 4 0.2477 0.5494 0.4265 1
N N7 4 0.1985 0.8367 0.8063 1
N N8 4 0.2274 0.9975 0.3276 1
O O9 4 0.0099 0.5298 0.9108 1
O O10 4 0.0605 0.4154 0.4323 1
O O11 4 0.1990 0.6543 0.2975 1
O O12 4 0.2370 0.6442 0.5632 1
] | 5.346 | 0.116 | 0.6899 | 0.104 |
MP | YBiO3 | data_[Y6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.0330]
_cell_length_b [6.0330]
_cell_length_c [15.2104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [YBiO3]
_chemical_formula_sum '[Y6 Bi6 O18]'
_cell_volume [479.4486]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.0000 0.0000 0.1408 1
Bi Bi1 6 0.0000 0.0000 0.3563 1
O O2 18 0.0307 0.2925 0.7490 1
] | 2.476 | 0.048 | 0.5033 | 0.0526 |
MP | Al3BC | data_[Al6B2C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5007]
_cell_length_b [3.5007]
_cell_length_c [11.5612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Al3BC]
_chemical_formula_sum '[Al6 B2 C2]'
_cell_volume [122.6965]
_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
[
Al Al0 4 0.3333 0.6667 0.4244 1
Al Al1 2 0.0000 0.0000 0.2500 1
B B2 2 0.0000 0.0000 0.0000 1
C C3 2 0.3333 0.6667 0.2500 1
] | 0.453 | 0.0 | 0.1921 | 0.0 |
MP | Li4Cr3CoO8 | data_[Li8Cr6Co2O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1025]
_cell_length_b [5.8575]
_cell_length_c [10.5578]
_cell_angle_alpha [74.0283]
_cell_angle_beta [76.2029]
_cell_angle_gamma [73.3167]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Cr3CoO8]
_chemical_formula_sum '[Li8 Cr6 Co2 O16]'
_cell_volume [286.2079]
_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 0.4959 0.3785 0.7494 1
Li Li1 2 0.4982 0.2496 0.5013 1
Li Li2 2 0.4996 0.8719 0.7526 1
Li Li3 1 0.5000 0.0000 0.0000 1
Li Li4 1 0.5000 0.5000 0.0000 1
Cr Cr5 2 0.0001 0.4369 0.3734 1
Cr Cr6 2 0.0002 0.9397 0.3725 1
Cr Cr7 2 0.0002 0.8112 0.1228 1
Co Co8 2 0.0002 0.3139 0.1234 1
O O9 2 0.2187 0.3561 0.9425 1
O O10 2 0.2231 0.4705 0.1871 1
O O11 2 0.2232 0.8455 0.9379 1
O O12 2 0.2239 0.7214 0.6947 1
O O13 2 0.2246 0.9801 0.1857 1
O O14 2 0.2269 0.0980 0.4399 1
O O15 2 0.2272 0.5992 0.4387 1
O O16 2 0.2275 0.2236 0.6909 1
] | 0.838 | 0.012 | 0.2838 | 0.0176 |
MP | NaBrO3 | data_[Na4Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.8200]
_cell_length_b [6.8200]
_cell_length_c [6.8200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [NaBrO3]
_chemical_formula_sum '[Na4 Br4 O12]'
_cell_volume [317.2148]
_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 0.0785 0.0785 0.0785 1
Br Br1 4 0.0957 0.5957 0.9043 1
O O2 12 0.0018 0.2147 0.4013 1
] | 4.481 | 0.0 | 0.6458 | 0.0 |
MP | SiO2 | data_[Si24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [8.6180]
_cell_length_b [15.4089]
_cell_length_c [9.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1289.1286]
_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
[
Si Si0 16 0.1876 0.0966 0.6511 1
Si Si1 8 0.1874 0.2500 0.1567 1
O O2 16 0.2498 0.1637 0.7661 1
O O3 8 0.0000 0.0963 0.6503 1
O O4 8 0.2500 0.0000 0.3112 1
O O5 8 0.2500 0.1263 0.5000 1
O O6 4 0.0000 0.2500 0.1570 1
O O7 4 0.2500 0.2500 0.0000 1
] | 5.561 | 0.017 | 0.6999 | 0.0232 |
MP | K2NaGaP2 | data_[K8Na4Ga4P8]
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
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.6551]
_cell_length_b [14.6353]
_cell_length_c [6.4377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2NaGaP2]
_chemical_formula_sum '[K8 Na4 Ga4 P8]'
_cell_volume [627.0343]
_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 0.2467 0.8254 0.0000 1
Na Na1 4 0.0000 0.0000 0.2500 1
Ga Ga2 4 0.0000 0.5000 0.2500 1
P P3 8 0.1990 0.4081 0.5000 1
] | 1.308 | 0.0 | 0.3659 | 0.0 |
MP | VH10SeNO9 | data_[V2H20Se2N2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4532]
_cell_length_b [10.1923]
_cell_length_c [6.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [VH10SeNO9]
_chemical_formula_sum '[V2 H20 Se2 N2 O18]'
_cell_volume [433.5008]
_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
[
V V0 2 0.3849 0.4997 0.6031 1
H H1 2 0.0279 0.3631 0.3043 1
H H2 2 0.1222 0.8493 0.9200 1
H H3 2 0.1884 0.2163 0.7835 1
H H4 2 0.2039 0.5826 0.1841 1
H H5 2 0.2301 0.7113 0.3103 1
H H6 2 0.2334 0.0511 0.8027 1
H H7 2 0.3196 0.7647 0.7347 1
H H8 2 0.3942 0.1554 0.9766 1
H H9 2 0.4093 0.1506 0.7376 1
H H10 2 0.4654 0.2666 0.3349 1
Se Se11 2 0.0679 0.0000 0.2696 1
N N12 2 0.3062 0.1435 0.8243 1
O O13 2 0.0074 0.0874 0.0604 1
O O14 2 0.0446 0.8393 0.2277 1
O O15 2 0.0793 0.5513 0.5808 1
O O16 2 0.1274 0.8694 0.7843 1
O O17 2 0.2973 0.6235 0.3119 1
O O18 2 0.3178 0.3675 0.4494 1
O O19 2 0.3232 0.0359 0.4278 1
O O20 2 0.4450 0.7101 0.7253 1
O O21 2 0.4646 0.4414 0.8358 1
] | 2.776 | 0.109 | 0.5299 | 0.0992 |
MP | Ca3Ti3Si2GeO15 | data_[Ca12Ti12Si8Ge4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7053]
_cell_length_b [7.1875]
_cell_length_c [26.5057]
_cell_angle_alpha [89.9602]
_cell_angle_beta [89.9750]
_cell_angle_gamma [65.7750]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca3Ti3Si2GeO15]
_chemical_formula_sum '[Ca12 Ti12 Si8 Ge4 O60]'
_cell_volume [1164.9358]
_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 1 0.2441 0.2559 0.6922 1
Ca Ca1 1 0.2443 0.2555 0.0269 1
Ca Ca2 1 0.2444 0.2554 0.3600 1
Ca Ca3 1 0.2458 0.7530 0.8076 1
Ca Ca4 1 0.2459 0.7552 0.4736 1
Ca Ca5 1 0.2460 0.7552 0.1406 1
Ca Ca6 1 0.7539 0.7471 0.6411 1
Ca Ca7 1 0.7540 0.7470 0.3081 1
Ca Ca8 1 0.7542 0.7468 0.9748 1
Ca Ca9 1 0.7546 0.2439 0.1919 1
Ca Ca10 1 0.7546 0.2439 0.5251 1
Ca Ca11 1 0.7559 0.2439 0.8593 1
Ti Ti12 1 0.2480 0.5086 0.5813 1
Ti Ti13 1 0.2481 0.5086 0.2482 1
Ti Ti14 1 0.2489 0.5092 0.9162 1
Ti Ti15 1 0.2529 0.0028 0.9190 1
Ti Ti16 1 0.2530 0.0054 0.2512 1
Ti Ti17 1 0.2532 0.0048 0.5842 1
Ti Ti18 1 0.7461 0.4979 0.7520 1
Ti Ti19 1 0.7477 0.9935 0.0834 1
Ti Ti20 1 0.7482 0.9935 0.4166 1
Ti Ti21 1 0.7498 0.4971 0.4191 1
Ti Ti22 1 0.7504 0.4970 0.0860 1
Ti Ti23 1 0.7516 0.9910 0.7491 1
Si Si24 1 0.2514 0.2504 0.4770 1
Si Si25 1 0.2514 0.2504 0.1438 1
Si Si26 1 0.2518 0.7501 0.0238 1
Si Si27 1 0.2518 0.7506 0.6896 1
Si Si28 1 0.2518 0.7503 0.3565 1
Si Si29 1 0.7482 0.7496 0.8570 1
Si Si30 1 0.7485 0.7495 0.1905 1
Si Si31 1 0.7485 0.7495 0.5237 1
Ge Ge32 1 0.2506 0.2504 0.8108 1
Ge Ge33 1 0.7493 0.2495 0.3105 1
Ge Ge34 1 0.7493 0.2497 0.9779 1
Ge Ge35 1 0.7494 0.2495 0.6434 1
O O36 1 0.0578 0.4263 0.7696 1
O O37 1 0.0624 0.9105 0.3940 1
O O38 1 0.0625 0.9112 0.0610 1
O O39 1 0.0631 0.4101 0.4394 1
O O40 1 0.0634 0.4102 0.1062 1
O O41 1 0.0635 0.9112 0.7271 1
O O42 1 0.1497 0.1007 0.8469 1
O O43 1 0.1589 0.1109 0.1785 1
O O44 1 0.1590 0.1107 0.5116 1
O O45 1 0.1594 0.6110 0.9887 1
O O46 1 0.1601 0.6114 0.6543 1
O O47 1 0.1601 0.6110 0.3213 1
O O48 1 0.2406 0.7505 0.8942 1
O O49 1 0.2414 0.2494 0.9397 1
O O50 1 0.2415 0.2491 0.2731 1
O O51 1 0.2415 0.2492 0.6059 1
O O52 1 0.2416 0.7495 0.2263 1
O O53 1 0.2416 0.7496 0.5593 1
O O54 1 0.3518 0.3819 0.5121 1
O O55 1 0.3519 0.3818 0.1790 1
O O56 1 0.3522 0.8804 0.3206 1
O O57 1 0.3525 0.8800 0.6536 1
O O58 1 0.3531 0.8798 0.9881 1
O O59 1 0.3617 0.3910 0.8471 1
O O60 1 0.4361 0.0986 0.1042 1
O O61 1 0.4364 0.0987 0.4374 1
O O62 1 0.4365 0.5991 0.7294 1
O O63 1 0.4376 0.5988 0.0634 1
O O64 1 0.4376 0.5994 0.3963 1
O O65 1 0.4397 0.0849 0.7673 1
O O66 1 0.5598 0.4129 0.5995 1
O O67 1 0.5600 0.4129 0.2666 1
O O68 1 0.5607 0.4153 0.9344 1
O O69 1 0.5634 0.9013 0.8966 1
O O70 1 0.5642 0.9008 0.2301 1
O O71 1 0.5644 0.9008 0.5632 1
O O72 1 0.6366 0.1096 0.0142 1
O O73 1 0.6377 0.1094 0.3472 1
O O74 1 0.6393 0.1087 0.6800 1
O O75 1 0.6464 0.6207 0.8210 1
O O76 1 0.6470 0.6198 0.4878 1
O O77 1 0.6471 0.6199 0.1546 1
O O78 1 0.7580 0.2498 0.1056 1
O O79 1 0.7580 0.2498 0.4389 1
O O80 1 0.7585 0.2504 0.7725 1
O O81 1 0.7592 0.7492 0.3949 1
O O82 1 0.7592 0.7492 0.0616 1
O O83 1 0.7593 0.7493 0.7273 1
O O84 1 0.8406 0.8885 0.8217 1
O O85 1 0.8413 0.8881 0.1553 1
O O86 1 0.8414 0.8881 0.4884 1
O O87 1 0.8493 0.3996 0.6796 1
O O88 1 0.8507 0.3989 0.3467 1
O O89 1 0.8518 0.3990 0.0138 1
O O90 1 0.9355 0.5890 0.5612 1
O O91 1 0.9356 0.5889 0.2281 1
O O92 1 0.9364 0.5881 0.8943 1
O O93 1 0.9415 0.0734 0.9368 1
O O94 1 0.9417 0.0749 0.2689 1
O O95 1 0.9422 0.0751 0.6018 1
] | 2.882 | 0.002 | 0.5387 | 0.0042 |
MP | Rb3HoCl6 | data_[Rb24Ho8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.1830]
_cell_length_b [8.0172]
_cell_length_c [12.9783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb3HoCl6]
_chemical_formula_sum '[Rb24 Ho8 Cl48]'
_cell_volume [2686.9261]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0495 0.2531 0.9330 1
Rb Rb1 8 0.1537 0.3121 0.6442 1
Rb Rb2 8 0.1618 0.1873 0.2994 1
Ho Ho3 4 0.0000 0.2168 0.2500 1
Ho Ho4 4 0.2500 0.2500 0.0000 1
Cl Cl5 8 0.0580 0.2248 0.4345 1
Cl Cl6 8 0.0586 0.4452 0.1797 1
Cl Cl7 8 0.0587 0.0270 0.6955 1
Cl Cl8 8 0.1728 0.4495 0.9186 1
Cl Cl9 8 0.1771 0.0406 0.0349 1
Cl Cl10 8 0.2496 0.3897 0.1855 1
] | 4.985 | 0.0 | 0.6724 | 0.0 |
MP | LiFe2Si2O7 | data_[Li4Fe8Si8O28]
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 [P2_1/c]
_cell_length_a [5.6663]
_cell_length_b [12.9919]
_cell_length_c [10.4358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFe2Si2O7]
_chemical_formula_sum '[Li4 Fe8 Si8 O28]'
_cell_volume [654.4806]
_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 0.0648 0.2265 0.3763 1
Fe Fe1 4 0.1532 0.5070 0.7779 1
Fe Fe2 4 0.4683 0.1016 0.1243 1
Si Si3 4 0.2079 0.6152 0.5270 1
Si Si4 4 0.3685 0.6653 0.0497 1
O O5 4 0.0841 0.1600 0.0051 1
O O6 4 0.1461 0.6216 0.8819 1
O O7 4 0.1958 0.5413 0.3933 1
O O8 4 0.2681 0.6555 0.1685 1
O O9 4 0.3242 0.1148 0.3887 1
O O10 4 0.3515 0.5427 0.6795 1
O O11 4 0.4184 0.7079 0.5340 1
] | 2.013 | 0.059 | 0.4566 | 0.0618 |
MP | BaTa2O6 | data_[Ba12Ta24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [21.4381]
_cell_length_b [21.4381]
_cell_length_c [3.9795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [BaTa2O6]
_chemical_formula_sum '[Ba12 Ta24 O72]'
_cell_volume [1583.9134]
_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
[
Ba Ba0 6 0.1822 0.3644 0.0000 1
Ba Ba1 3 0.0000 0.5000 0.0000 1
Ba Ba2 2 0.3333 0.6667 0.0000 1
Ba Ba3 1 0.0000 0.0000 0.5000 1
Ta Ta4 12 0.1638 0.5073 0.5000 1
Ta Ta5 6 0.0000 0.3082 0.5000 1
Ta Ta6 6 0.1017 0.2035 0.5000 1
O O7 12 0.0781 0.2839 0.5000 1
O O8 12 0.0792 0.4127 0.5000 1
O O9 12 0.1686 0.5068 0.0000 1
O O10 6 0.0000 0.1263 0.5000 1
O O11 6 0.0000 0.3109 0.0000 1
O O12 6 0.0951 0.5475 0.5000 1
O O13 6 0.1052 0.2104 0.0000 1
O O14 6 0.2326 0.6163 0.5000 1
O O15 6 0.2375 0.4750 0.5000 1
] | 2.116 | 0.0 | 0.4677 | 0.0 |
MP | Sr5Ca3Fe7CoO20 | data_[Sr20Ca12Fe28Co4O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.0261]
_cell_length_b [11.4121]
_cell_length_c [17.3554]
_cell_angle_alpha [109.1257]
_cell_angle_beta [108.3751]
_cell_angle_gamma [89.9984]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr5Ca3Fe7CoO20]
_chemical_formula_sum '[Sr20 Ca12 Fe28 Co4 O80]'
_cell_volume [1945.0620]
_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 1 0.0529 0.7918 0.1047 1
Sr Sr1 1 0.0576 0.7970 0.6148 1
Sr Sr2 1 0.0580 0.2985 0.6150 1
Sr Sr3 1 0.1957 0.9340 0.3892 1
Sr Sr4 1 0.1967 0.4368 0.3879 1
Sr Sr5 1 0.3001 0.5599 0.1046 1
Sr Sr6 1 0.3075 0.0670 0.6141 1
Sr Sr7 1 0.3078 0.5657 0.6146 1
Sr Sr8 1 0.4454 0.2022 0.3886 1
Sr Sr9 1 0.4461 0.7035 0.3887 1
Sr Sr10 1 0.5562 0.7942 0.1054 1
Sr Sr11 1 0.5568 0.2907 0.1048 1
Sr Sr12 1 0.5583 0.7977 0.6151 1
Sr Sr13 1 0.5590 0.2979 0.6153 1
Sr Sr14 1 0.6951 0.4373 0.3900 1
Sr Sr15 1 0.6974 0.9360 0.3909 1
Sr Sr16 1 0.8064 0.0638 0.1037 1
Sr Sr17 1 0.8080 0.5657 0.6150 1
Sr Sr18 1 0.9456 0.7026 0.3886 1
Sr Sr19 1 0.9465 0.2034 0.3888 1
Ca Ca20 1 0.0449 0.2836 0.0990 1
Ca Ca21 1 0.1894 0.4323 0.8964 1
Ca Ca22 1 0.1959 0.9357 0.8963 1
Ca Ca23 1 0.2992 0.0619 0.0998 1
Ca Ca24 1 0.4440 0.7181 0.8951 1
Ca Ca25 1 0.4503 0.2106 0.8956 1
Ca Ca26 1 0.6988 0.9370 0.8962 1
Ca Ca27 1 0.7036 0.4306 0.8975 1
Ca Ca28 1 0.8047 0.0703 0.6106 1
Ca Ca29 1 0.8073 0.5622 0.1002 1
Ca Ca30 1 0.9415 0.2120 0.8952 1
Ca Ca31 1 0.9462 0.7157 0.8953 1
Fe Fe32 1 0.0039 0.5001 0.5006 1
Fe Fe33 1 0.0047 0.0014 0.5036 1
Fe Fe34 1 0.1001 0.5824 0.2405 1
Fe Fe35 1 0.1046 0.0931 0.7551 1
Fe Fe36 1 0.1083 0.0902 0.2443 1
Fe Fe37 1 0.1093 0.5922 0.7576 1
Fe Fe38 1 0.2503 0.2452 0.9951 1
Fe Fe39 1 0.2507 0.7478 0.9949 1
Fe Fe40 1 0.2542 0.2513 0.5017 1
Fe Fe41 1 0.2550 0.7515 0.5040 1
Fe Fe42 1 0.3519 0.4012 0.2437 1
Fe Fe43 1 0.3568 0.9096 0.2449 1
Fe Fe44 1 0.3578 0.9155 0.7557 1
Fe Fe45 1 0.3601 0.4142 0.7584 1
Fe Fe46 1 0.5038 0.5007 0.5025 1
Fe Fe47 1 0.5040 0.4971 0.9939 1
Fe Fe48 1 0.5064 0.0019 0.5044 1
Fe Fe49 1 0.6047 0.0907 0.2468 1
Fe Fe50 1 0.6079 0.5885 0.2463 1
Fe Fe51 1 0.6092 0.5931 0.7578 1
Fe Fe52 1 0.6112 0.0933 0.7559 1
Fe Fe53 1 0.7534 0.7461 0.9923 1
Fe Fe54 1 0.7535 0.2504 0.5006 1
Fe Fe55 1 0.7554 0.7528 0.5043 1
Fe Fe56 1 0.8564 0.9052 0.2465 1
Fe Fe57 1 0.8591 0.4102 0.2461 1
Fe Fe58 1 0.8592 0.9171 0.7571 1
Fe Fe59 1 0.8599 0.4126 0.7596 1
Co Co60 1 0.0035 0.4967 0.9966 1
Co Co61 1 0.0055 0.9981 0.9955 1
Co Co62 1 0.5034 0.9988 0.9940 1
Co Co63 1 0.7571 0.2492 0.9972 1
O O64 1 0.0765 0.5924 0.1310 1
O O65 1 0.0808 0.5917 0.6438 1
O O66 1 0.0826 0.0960 0.1327 1
O O67 1 0.0841 0.0942 0.6426 1
O O68 1 0.1179 0.6175 0.9819 1
O O69 1 0.1227 0.1156 0.9852 1
O O70 1 0.1239 0.1227 0.4927 1
O O71 1 0.1247 0.6233 0.4939 1
O O72 1 0.1295 0.3741 0.0085 1
O O73 1 0.1316 0.8778 0.5088 1
O O74 1 0.1321 0.3780 0.5092 1
O O75 1 0.1347 0.8808 0.0082 1
O O76 1 0.1735 0.4268 0.2369 1
O O77 1 0.1839 0.9434 0.7611 1
O O78 1 0.1843 0.9387 0.2469 1
O O79 1 0.1865 0.4415 0.7632 1
O O80 1 0.1881 0.6974 0.3534 1
O O81 1 0.1914 0.2051 0.3577 1
O O82 1 0.1960 0.2166 0.8601 1
O O83 1 0.2004 0.7200 0.8604 1
O O84 1 0.3282 0.8004 0.6413 1
O O85 1 0.3298 0.3010 0.6437 1
O O86 1 0.3300 0.7880 0.1356 1
O O87 1 0.3344 0.2804 0.1358 1
O O88 1 0.3692 0.6140 0.9816 1
O O89 1 0.3710 0.1131 0.9817 1
O O90 1 0.3745 0.6208 0.4936 1
O O91 1 0.3752 0.1205 0.4939 1
O O92 1 0.3821 0.3786 0.0053 1
O O93 1 0.3822 0.8801 0.5081 1
O O94 1 0.3827 0.3806 0.5100 1
O O95 1 0.3831 0.8850 0.0082 1
O O96 1 0.4249 0.0610 0.2387 1
O O97 1 0.4335 0.5532 0.2457 1
O O98 1 0.4362 0.4044 0.3586 1
O O99 1 0.4362 0.5702 0.7626 1
O O100 1 0.4373 0.0707 0.7605 1
O O101 1 0.4439 0.9073 0.3578 1
O O102 1 0.4535 0.8873 0.8540 1
O O103 1 0.4563 0.3892 0.8597 1
O O104 1 0.5788 0.5923 0.6434 1
O O105 1 0.5830 0.0916 0.6414 1
O O106 1 0.5853 0.5969 0.1368 1
O O107 1 0.5937 0.1020 0.1418 1
O O108 1 0.6193 0.1184 0.9819 1
O O109 1 0.6206 0.6199 0.9818 1
O O110 1 0.6243 0.6236 0.4943 1
O O111 1 0.6276 0.1230 0.4963 1
O O112 1 0.6321 0.8758 0.0039 1
O O113 1 0.6327 0.3785 0.5110 1
O O114 1 0.6361 0.8822 0.5132 1
O O115 1 0.6384 0.3842 0.0094 1
O O116 1 0.6841 0.9393 0.2482 1
O O117 1 0.6854 0.4374 0.2473 1
O O118 1 0.6862 0.9411 0.7610 1
O O119 1 0.6864 0.4422 0.7618 1
O O120 1 0.6879 0.2045 0.3618 1
O O121 1 0.6899 0.7044 0.3601 1
O O122 1 0.7072 0.2185 0.8559 1
O O123 1 0.7080 0.7188 0.8591 1
O O124 1 0.8303 0.7843 0.1367 1
O O125 1 0.8319 0.7965 0.6458 1
O O126 1 0.8329 0.2936 0.6476 1
O O127 1 0.8474 0.2895 0.1416 1
O O128 1 0.8709 0.6113 0.9833 1
O O129 1 0.8745 0.6218 0.4944 1
O O130 1 0.8746 0.1213 0.4961 1
O O131 1 0.8766 0.1118 0.9810 1
O O132 1 0.8820 0.3805 0.5101 1
O O133 1 0.8825 0.8856 0.5144 1
O O134 1 0.8860 0.8801 0.0060 1
O O135 1 0.8901 0.3855 0.0126 1
O O136 1 0.9241 0.5635 0.2399 1
O O137 1 0.9267 0.0710 0.7527 1
O O138 1 0.9364 0.5672 0.7618 1
O O139 1 0.9367 0.0554 0.2461 1
O O140 1 0.9392 0.9048 0.3603 1
O O141 1 0.9433 0.4094 0.3606 1
O O142 1 0.9507 0.3981 0.8665 1
O O143 1 0.9544 0.9010 0.8633 1
] | 0.395 | 0.027 | 0.1751 | 0.0335 |
MP | NaCa2V3Zn2O12 | data_[Na8Ca16V24Zn16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [12.5961]
_cell_length_b [12.5961]
_cell_length_c [12.6001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [NaCa2V3Zn2O12]
_chemical_formula_sum '[Na8 Ca16 V24 Zn16 O96]'
_cell_volume [1999.1617]
_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
[
Na Na0 8 0.0000 0.0000 0.2500 1
Ca Ca1 16 0.1232 0.2500 0.8750 1
V V2 16 0.1254 0.2500 0.3750 1
V V3 8 0.0000 0.0000 0.0000 1
Zn Zn4 16 0.0000 0.2500 0.1250 1
O O5 32 0.0380 0.2000 0.2809 1
O O6 32 0.0548 0.0959 0.5846 1
O O7 32 0.1561 0.7853 0.5720 1
] | 3.049 | 0.0 | 0.5521 | 0.0 |
MP | NaCuO | data_[Na8Cu8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [8.8676]
_cell_length_b [8.8676]
_cell_length_c [4.7275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NaCuO]
_chemical_formula_sum '[Na8 Cu8 O8]'
_cell_volume [371.7501]
_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
[
Na Na0 8 0.0000 0.3258 0.5000 1
Cu Cu1 8 0.1487 0.1487 0.0000 1
O O2 8 0.0000 0.2944 0.0000 1
] | 1.272 | 0.0 | 0.3604 | 0.0 |
MP | Sr7LaCu4(BiO3)8 | data_[Sr7La1Cu4Bi8O24]
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
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.4547]
_cell_length_b [10.0703]
_cell_length_c [10.1144]
_cell_angle_alpha [63.1165]
_cell_angle_beta [64.9270]
_cell_angle_gamma [64.3919]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr7LaCu4(BiO3)8]
_chemical_formula_sum '[Sr7 La1 Cu4 Bi8 O24]'
_cell_volume [742.6991]
_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 0.0357 0.7884 0.6343 1
Sr Sr1 1 0.1287 0.9494 0.1180 1
Sr Sr2 1 0.3096 0.5533 0.4012 1
Sr Sr3 1 0.3656 0.7749 0.7523 1
Sr Sr4 1 0.5443 0.2793 0.1020 1
Sr Sr5 1 0.5959 0.4353 0.6131 1
Sr Sr6 1 0.8812 0.0641 0.8627 1
La La7 1 0.0053 0.2299 0.3927 1
Cu Cu8 1 0.5296 0.9756 0.0568 1
Cu Cu9 1 0.6413 0.1638 0.4034 1
Cu Cu10 1 0.9019 0.3143 0.0853 1
Cu Cu11 1 0.9620 0.5133 0.4603 1
Bi Bi12 1 0.1563 0.5909 0.1110 1
Bi Bi13 1 0.1871 0.2318 0.6602 1
Bi Bi14 1 0.2895 0.3018 0.9342 1
Bi Bi15 1 0.3405 0.9416 0.3839 1
Bi Bi16 1 0.5700 0.0526 0.7234 1
Bi Bi17 1 0.7152 0.6554 0.1459 1
Bi Bi18 1 0.7706 0.8544 0.3635 1
Bi Bi19 1 0.8010 0.5553 0.8011 1
O O20 1 0.0491 0.5234 0.6684 1
O O21 1 0.0546 0.6911 0.3151 1
O O22 1 0.1094 0.9625 0.3613 1
O O23 1 0.1103 0.8259 0.9556 1
O O24 1 0.1425 0.0096 0.5947 1
O O25 1 0.1945 0.3616 0.4201 1
O O26 1 0.2769 0.2144 0.1790 1
O O27 1 0.3477 0.6940 0.5432 1
O O28 1 0.3625 0.5017 0.9107 1
O O29 1 0.3697 0.0324 0.9613 1
O O30 1 0.3756 0.6502 0.0986 1
O O31 1 0.3941 0.3047 0.6409 1
O O32 1 0.3953 0.0201 0.6689 1
O O33 1 0.5215 0.5188 0.1465 1
O O34 1 0.5528 0.0736 0.3446 1
O O35 1 0.5693 0.2111 0.8714 1
O O36 1 0.7154 0.7771 0.6277 1
O O37 1 0.7271 0.8897 0.1091 1
O O38 1 0.7386 0.2156 0.4895 1
O O39 1 0.7469 0.6314 0.4025 1
O O40 1 0.8144 0.7111 0.8907 1
O O41 1 0.8848 0.1804 0.0241 1
O O42 1 0.8857 0.3341 0.6137 1
O O43 1 0.9302 0.4404 0.1571 1
] | 0.609 | 0.308 | 0.233 | 0.2127 |
MP | V3(H3O5)2 | data_[V6H12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.9451]
_cell_length_b [8.9575]
_cell_length_c [9.0778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [V3(H3O5)2]
_chemical_formula_sum '[V6 H12 O20]'
_cell_volume [483.2148]
_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
[
V V0 2 0.7257 0.1136 0.3635 1
V V1 2 0.7326 0.3892 0.6362 1
V V2 2 0.7471 0.2512 0.9992 1
H H3 2 0.0762 0.1133 0.6403 1
H H4 2 0.1460 0.3916 0.2534 1
H H5 2 0.1828 0.4623 0.4081 1
H H6 2 0.2830 0.0450 0.7266 1
H H7 2 0.3351 0.1823 0.3905 1
H H8 2 0.3499 0.3111 0.6764 1
O O9 2 0.2319 0.3805 0.3459 1
O O10 2 0.2371 0.1281 0.6621 1
O O11 2 0.4269 0.0979 0.3539 1
O O12 2 0.4369 0.3998 0.6400 1
O O13 2 0.4749 0.2578 0.9930 1
O O14 2 0.8028 0.2443 0.5053 1
O O15 2 0.8286 0.1640 0.1961 1
O O16 2 0.8333 0.0567 0.9117 1
O O17 2 0.8360 0.3376 0.8050 1
O O18 2 0.8524 0.4446 0.0863 1
] | 1.609 | 0.078 | 0.4082 | 0.0768 |
MP | KTlCl4 | data_[K4Tl4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [7.0927]
_cell_length_b [7.0927]
_cell_length_c [15.8217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [KTlCl4]
_chemical_formula_sum '[K4 Tl4 Cl16]'
_cell_volume [795.9358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Cl Cl2 16 0.1614 0.2529 0.3345 1
] | 2.324 | 0.0 | 0.4888 | 0.0 |
MP | LiNbFeO4 | data_[Li4Nb4Fe4O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2916]
_cell_length_b [6.1107]
_cell_length_c [8.8595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiNbFeO4]
_chemical_formula_sum '[Li4 Nb4 Fe4 O16]'
_cell_volume [340.6150]
_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 0.0100 0.2500 0.3951 1
Nb Nb1 4 0.2134 0.2500 0.7518 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0013 0.0248 0.7456 1
O O4 4 0.2141 0.7500 0.0285 1
O O5 4 0.2473 0.7500 0.4689 1
] | 2.165 | 0.04 | 0.4728 | 0.0456 |
MP | Rh2S3 | data_[Rh8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.5617]
_cell_length_b [6.0546]
_cell_length_c [6.2002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Rh2S3]
_chemical_formula_sum '[Rh8 S12]'
_cell_volume [321.4055]
_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
[
Rh Rh0 8 0.1071 0.2515 0.0321 1
S S1 8 0.1511 0.3904 0.3933 1
S S2 4 0.0000 0.0465 0.7500 1
] | 0.192 | 0.001 | 0.105 | 0.0024 |
MP | Li8NiO5F | data_[Li8Ni1O5F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3270]
_cell_length_b [5.3321]
_cell_length_c [5.7980]
_cell_angle_alpha [90.8544]
_cell_angle_beta [115.9513]
_cell_angle_gamma [113.8925]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8NiO5F]
_chemical_formula_sum '[Li8 Ni1 O5 F1]'
_cell_volume [131.6415]
_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 0.1300 0.2311 0.6618 1
Li Li1 1 0.2433 0.4690 0.3588 1
Li Li2 1 0.3170 0.6751 0.9757 1
Li Li3 1 0.4124 0.8928 0.6506 1
Li Li4 1 0.5739 0.0928 0.3433 1
Li Li5 1 0.7216 0.3678 0.0140 1
Li Li6 1 0.7606 0.5230 0.6565 1
Li Li7 1 0.8968 0.7941 0.3639 1
Ni Ni8 1 0.9496 0.9616 0.9741 1
O O9 1 0.1117 0.8856 0.7547 1
O O10 1 0.1609 0.7737 0.2281 1
O O11 1 0.4980 0.5846 0.7618 1
O O12 1 0.8170 0.2047 0.7535 1
O O13 1 0.8680 0.1065 0.2317 1
F F14 1 0.5391 0.4377 0.2715 1
] | 1.134 | 0.046 | 0.3382 | 0.0509 |
MP | Na(BH)5 | data_[Na8B40H40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7434]
_cell_length_b [13.3422]
_cell_length_c [12.2734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na(BH)5]
_chemical_formula_sum '[Na8 B40 H40]'
_cell_volume [959.4704]
_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
[
Na Na0 4 0.1723 0.1606 0.9983 1
Na Na1 4 0.2313 0.6218 0.9937 1
B B2 4 0.2607 0.0851 0.5775 1
B B3 4 0.2654 0.1786 0.6733 1
B B4 4 0.2659 0.6333 0.7344 1
B B5 4 0.2863 0.6637 0.6056 1
B B6 4 0.3125 0.0471 0.7225 1
B B7 4 0.3866 0.5478 0.6644 1
B B8 4 0.4303 0.1472 0.8351 1
B B9 4 0.4518 0.7339 0.7345 1
B B10 4 0.4731 0.5370 0.8279 1
B B11 4 0.4802 0.1684 0.6228 1
H H12 4 0.0865 0.6345 0.7338 1
H H13 4 0.1066 0.2344 0.6455 1
H H14 4 0.1173 0.0624 0.4732 1
H H15 4 0.1527 0.6872 0.5000 1
H H16 4 0.1954 0.5140 0.2355 1
H H17 4 0.3101 0.0231 0.0962 1
H H18 4 0.3562 0.1653 0.9029 1
H H19 4 0.4014 0.0327 0.3608 1
H H20 4 0.4355 0.6764 0.2324 1
H H21 4 0.4997 0.7129 0.9568 1
] | 4.819 | 0.077 | 0.6639 | 0.076 |
MP | Bi4I3Br | data_[Bi16I12Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3944]
_cell_length_b [15.4657]
_cell_length_c [20.8511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Bi4I3Br]
_chemical_formula_sum '[Bi16 I12 Br4]'
_cell_volume [1417.0925]
_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
[
Bi Bi0 4 0.0000 0.0284 0.8494 1
Bi Bi1 4 0.0000 0.0649 0.9954 1
Bi Bi2 4 0.0000 0.2579 0.6312 1
Bi Bi3 4 0.0000 0.2982 0.4858 1
I I4 4 0.0000 0.1122 0.1776 1
I I5 4 0.0000 0.3795 0.0986 1
I I6 4 0.0000 0.3883 0.8736 1
Br Br7 4 0.0000 0.3528 0.3135 1
] | 0.825 | 0.032 | 0.2811 | 0.0383 |
MP | BaCl2 | data_[Ba4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0098]
_cell_length_b [4.8330]
_cell_length_c [9.5504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCl2]
_chemical_formula_sum '[Ba4 Cl8]'
_cell_volume [369.7118]
_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 0.2474 0.2500 0.1124 1
Cl Cl1 4 0.0226 0.2500 0.8346 1
Cl Cl2 4 0.1412 0.2500 0.4266 1
] | 5.113 | 0.007 | 0.6787 | 0.0115 |
MP | K9Y3Si12(O16F)2 | data_[K9Y3Si12O32F2]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9355]
_cell_length_b [11.5213]
_cell_length_c [11.5335]
_cell_angle_alpha [87.8634]
_cell_angle_beta [89.7434]
_cell_angle_gamma [80.4470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K9Y3Si12(O16F)2]
_chemical_formula_sum '[K9 Y3 Si12 O32 F2]'
_cell_volume [908.1784]
_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
[
K K0 2 0.0220 0.3307 0.5107 1
K K1 2 0.1629 0.8451 0.2141 1
K K2 2 0.1712 0.8059 0.7762 1
K K3 2 0.2662 0.6137 0.0166 1
K K4 1 0.5000 0.0000 0.0000 1
Y Y5 2 0.4883 0.4892 0.3370 1
Y Y6 1 0.0000 0.0000 0.5000 1
Si Si7 2 0.0142 0.5127 0.7418 1
Si Si8 2 0.2870 0.3331 0.1210 1
Si Si9 2 0.3104 0.3054 0.8406 1
Si Si10 2 0.3374 0.1351 0.3108 1
Si Si11 2 0.3439 0.0912 0.6965 1
Si Si12 2 0.4421 0.7675 0.4896 1
O O13 2 0.0676 0.4149 0.1390 1
O O14 2 0.0961 0.3743 0.7903 1
O O15 2 0.1451 0.1232 0.3836 1
O O16 2 0.1566 0.0340 0.6659 1
O O17 2 0.1642 0.4923 0.3462 1
O O18 2 0.1891 0.5718 0.6856 1
O O19 2 0.2262 0.8372 0.4610 1
O O20 2 0.2801 0.2023 0.1832 1
O O21 2 0.3016 0.3152 0.9815 1
O O22 2 0.3082 0.1642 0.8184 1
O O23 2 0.3902 0.1856 0.5948 1
O O24 2 0.4580 0.0058 0.2732 1
O O25 2 0.4613 0.3955 0.1655 1
O O26 2 0.4704 0.6243 0.4854 1
O O27 2 0.4909 0.2076 0.3749 1
O O28 2 0.4964 0.3532 0.7854 1
F F29 2 0.2468 0.8411 0.9953 1
] | 4.995 | 0.0 | 0.6729 | 0.0 |
MP | BN | data_[B4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.8801]
_cell_length_b [2.5915]
_cell_length_c [4.2920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BN]
_chemical_formula_sum '[B4 N4]'
_cell_volume [54.2797]
_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
[
B B0 4 0.1596 0.7500 0.4071 1
N N1 4 0.1789 0.2500 0.6065 1
] | 5.775 | 0.272 | 0.7094 | 0.1948 |
MP | K2Si4O9 | data_[K4Si8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0014]
_cell_length_b [8.5170]
_cell_length_c [12.3244]
_cell_angle_alpha [70.8422]
_cell_angle_beta [89.5872]
_cell_angle_gamma [89.0058]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Si4O9]
_chemical_formula_sum '[K4 Si8 O18]'
_cell_volume [495.8286]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2364 0.9350 0.1386 1
K K1 2 0.2560 0.4114 0.6510 1
Si Si2 2 0.2074 0.4412 0.1457 1
Si Si3 2 0.2128 0.1976 0.3988 1
Si Si4 2 0.2830 0.8178 0.4477 1
Si Si5 2 0.2918 0.3318 0.9364 1
O O6 2 0.0948 0.7735 0.5658 1
O O7 2 0.1023 0.4928 0.8597 1
O O8 2 0.2319 0.7073 0.3695 1
O O9 2 0.2435 0.3101 0.0746 1
O O10 2 0.2477 0.0198 0.3768 1
O O11 2 0.2479 0.1662 0.9084 1
O O12 2 0.2837 0.3455 0.2800 1
O O13 2 0.3979 0.6016 0.0955 1
O O14 2 0.4067 0.2126 0.5005 1
] | 4.438 | 0.0 | 0.6434 | 0.0 |
MP | VH6(OF)3 | data_[V1H6O3F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7788]
_cell_length_b [6.1062]
_cell_length_c [6.5737]
_cell_angle_alpha [111.0245]
_cell_angle_beta [108.1208]
_cell_angle_gamma [102.4364]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VH6(OF)3]
_chemical_formula_sum '[V1 H6 O3 F3]'
_cell_volume [191.2980]
_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
[
V V0 1 0.7853 0.7408 0.9149 1
H H1 1 0.2516 0.8845 0.6445 1
H H2 1 0.2772 0.9129 0.7714 1
H H3 1 0.8290 0.8229 0.3181 1
H H4 1 0.8480 0.3599 0.9337 1
H H5 1 0.8651 0.3625 0.8246 1
H H6 1 0.8838 0.7197 0.3055 1
O O7 1 0.4618 0.5737 0.8921 1
O O8 1 0.6987 0.7900 0.6519 1
O O9 1 0.7463 0.5619 0.6020 1
F F10 1 0.1259 0.8350 0.0869 1
F F11 1 0.4609 0.3990 0.9908 1
F F12 1 0.7806 0.0512 0.0779 1
] | 1.646 | 1.148 | 0.413 | 0.4912 |
MP | Tb2Se2O7 | data_[Tb8Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [10.7087]
_cell_length_b [10.7087]
_cell_length_c [5.2859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [Tb2Se2O7]
_chemical_formula_sum '[Tb8 Se8 O28]'
_cell_volume [606.1673]
_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
[
Tb Tb0 8 0.1218 0.1218 0.2500 1
Se Se1 8 0.1223 0.6223 0.2860 1
O O2 16 0.0697 0.2472 0.6219 1
O O3 8 0.1858 0.3142 0.0598 1
O O4 4 0.0000 0.0000 0.0000 1
] | 3.326 | 0.0 | 0.5729 | 0.0 |
MP | Cs2SmAgCl6 | data_[Cs8Sm4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9681]
_cell_length_b [10.9681]
_cell_length_c [10.9681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2SmAgCl6]
_chemical_formula_sum '[Cs8 Sm4 Ag4 Cl24]'
_cell_volume [1319.4705]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Sm Sm1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2463 1
] | 3.848 | 0.0 | 0.6083 | 0.0 |
MP | AsH8NO4 | data_[As4H32N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [I-42d]
_cell_length_a [8.8139]
_cell_length_b [8.8139]
_cell_length_c [8.1520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [AsH8NO4]
_chemical_formula_sum '[As4 H32 N4 O16]'
_cell_volume [633.2830]
_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
[
As As0 4 0.0000 0.0000 0.0000 1
H H1 16 0.0001 0.0985 0.4288 1
H H2 16 0.1421 0.2128 0.8885 1
N N3 4 0.0000 0.0000 0.5000 1
O O4 16 0.0312 0.2067 0.8923 1
] | 2.323 | 0.203 | 0.4887 | 0.1577 |
MP | LiB(CO2)4 | data_[Li4B4C16O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5320]
_cell_length_b [7.6658]
_cell_length_c [13.4661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiB(CO2)4]
_chemical_formula_sum '[Li4 B4 C16 O32]'
_cell_volume [674.2837]
_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 0.0276 0.2500 0.1819 1
B B1 4 0.0966 0.2500 0.5420 1
C C2 8 0.1458 0.6487 0.1439 1
C C3 4 0.0807 0.7500 0.6054 1
C C4 4 0.2316 0.7500 0.5187 1
O O5 8 0.0304 0.5512 0.1880 1
O O6 8 0.2009 0.0976 0.5842 1
O O7 4 0.0820 0.2500 0.0291 1
O O8 4 0.1072 0.2500 0.4297 1
O O9 4 0.1270 0.7500 0.4350 1
O O10 4 0.1346 0.7500 0.6929 1
] | 3.343 | 0.104 | 0.5741 | 0.0957 |
MP | TlCoO3 | data_[Tl6Co6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.2291]
_cell_length_b [5.2291]
_cell_length_c [14.8104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TlCoO3]
_chemical_formula_sum '[Tl6 Co6 O18]'
_cell_volume [350.7071]
_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
[
Tl Tl0 6 0.0000 0.0000 0.1267 1
Co Co1 6 0.0000 0.0000 0.3392 1
O O2 18 0.0164 0.3982 0.9279 1
] | 0.464 | 0.067 | 0.1952 | 0.0682 |
MP | CaYAl3O7 | data_[Ca4Y4Al12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [10.9566]
_cell_length_b [10.9892]
_cell_length_c [5.0981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [CaYAl3O7]
_chemical_formula_sum '[Ca4 Y4 Al12 O28]'
_cell_volume [613.8332]
_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 0.0000 0.3389 0.4846 1
Y Y1 4 0.1615 0.0000 0.5150 1
Al Al2 4 0.0000 0.1426 0.0438 1
Al Al3 4 0.1457 0.5000 0.9560 1
Al Al4 4 0.2500 0.2500 0.9991 1
O O5 8 0.1253 0.2120 0.2008 1
O O6 8 0.2208 0.3771 0.7952 1
O O7 4 0.0000 0.1307 0.7013 1
O O8 4 0.1528 0.5000 0.2973 1
O O9 2 0.0000 0.0000 0.2051 1
O O10 2 0.0000 0.5000 0.8167 1
] | 4.202 | 0.026 | 0.6299 | 0.0325 |
MP | In4Br7 | data_[In32Br56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5845]
_cell_length_b [7.7119]
_cell_length_c [31.9880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [In4Br7]
_chemical_formula_sum '[In32 Br56]'
_cell_volume [3312.9029]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 8 0.0709 0.2479 0.4728 1
In In1 8 0.1419 0.7725 0.1847 1
In In2 8 0.2084 0.2496 0.8750 1
In In3 4 0.0000 0.1995 0.2500 1
In In4 4 0.2500 0.2500 0.0000 1
Br Br5 8 0.0232 0.0091 0.1519 1
Br Br6 8 0.0704 0.4769 0.1643 1
Br Br7 8 0.0715 0.2978 0.9507 1
Br Br8 8 0.1580 0.8344 0.2638 1
Br Br9 8 0.1626 0.0256 0.0486 1
Br Br10 8 0.1886 0.3100 0.3383 1
Br Br11 8 0.2078 0.4841 0.5497 1
] | 2.308 | 0.01 | 0.4873 | 0.0152 |
MP | Dy2Te5O13 | data_[Dy4Te10O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0442]
_cell_length_b [8.7770]
_cell_length_c [10.7713]
_cell_angle_alpha [89.4811]
_cell_angle_beta [87.3882]
_cell_angle_gamma [74.8821]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Dy2Te5O13]
_chemical_formula_sum '[Dy4 Te10 O26]'
_cell_volume [642.2385]
_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
[
Dy Dy0 2 0.0024 0.2617 0.7608 1
Dy Dy1 2 0.4470 0.4731 0.8213 1
Te Te2 2 0.1202 0.3503 0.1100 1
Te Te3 2 0.1552 0.8029 0.6409 1
Te Te4 2 0.2740 0.3923 0.4881 1
Te Te5 2 0.2897 0.8758 0.9772 1
Te Te6 2 0.4365 0.9014 0.3014 1
O O7 2 0.0465 0.3490 0.5663 1
O O8 2 0.0588 0.8185 0.0381 1
O O9 2 0.0623 0.0168 0.6873 1
O O10 2 0.0659 0.2657 0.2778 1
O O11 2 0.1237 0.4889 0.8921 1
O O12 2 0.2357 0.4946 0.1883 1
O O13 2 0.3137 0.7350 0.2850 1
O O14 2 0.3277 0.7422 0.7737 1
O O15 2 0.3297 0.2247 0.7765 1
O O16 2 0.3382 0.5129 0.6183 1
O O17 2 0.3466 0.9826 0.1255 1
O O18 2 0.4631 0.1934 0.5199 1
O O19 2 0.4647 0.6700 0.9991 1
] | 2.986 | 0.0 | 0.5471 | 0.0 |
MP | Li4Cr3Ni3(WO8)2 | data_[Li8Cr6Ni6W4O32]
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
Ni 1.9100 1.3500 0.7400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2499]
_cell_length_b [5.9715]
_cell_length_c [9.6526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Cr3Ni3(WO8)2]
_chemical_formula_sum '[Li8 Cr6 Ni6 W4 O32]'
_cell_volume [590.8001]
_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 0.0006 0.0000 0.0131 1
Li Li1 2 0.1688 0.5000 0.5945 1
Li Li2 2 0.3351 0.0000 0.0930 1
Li Li3 2 0.4995 0.5000 0.5081 1
Cr Cr4 4 0.4129 0.2459 0.7852 1
Cr Cr5 2 0.3249 0.5000 0.2776 1
Ni Ni6 4 0.0841 0.2552 0.2887 1
Ni Ni7 2 0.1697 0.0000 0.7852 1
W W8 2 0.1610 0.5000 0.0107 1
W W9 2 0.3304 0.0000 0.5128 1
O O10 4 0.0838 0.2581 0.9123 1
O O11 4 0.2486 0.2869 0.1509 1
O O12 4 0.2635 0.2240 0.6501 1
O O13 4 0.4093 0.2431 0.4097 1
O O14 2 0.0224 0.5000 0.1462 1
O O15 2 0.1705 0.0000 0.4150 1
O O16 2 0.1797 0.5000 0.3890 1
O O17 2 0.3278 0.5000 0.9064 1
O O18 2 0.3363 0.0000 0.8924 1
O O19 2 0.4810 0.0000 0.6566 1
O O20 2 0.4903 0.5000 0.2038 1
O O21 2 0.4970 0.5000 0.6941 1
] | 0.259 | 0.033 | 0.1304 | 0.0392 |
MP | Rb5Sn(PSe5)3 | data_[Rb10Sn2P6Se30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4933]
_cell_length_b [12.0222]
_cell_length_c [19.6852]
_cell_angle_alpha [87.0972]
_cell_angle_beta [79.9812]
_cell_angle_gamma [72.5382]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb5Sn(PSe5)3]
_chemical_formula_sum '[Rb10 Sn2 P6 Se30]'
_cell_volume [1665.8426]
_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 0.0002 0.6141 0.3724 1
Rb Rb1 2 0.0565 0.4035 0.8829 1
Rb Rb2 2 0.2995 0.8649 0.0386 1
Rb Rb3 2 0.3288 0.8564 0.4550 1
Rb Rb4 2 0.4140 0.6485 0.7537 1
Sn Sn5 2 0.1699 0.0989 0.2579 1
P P6 2 0.0261 0.2298 0.0728 1
P P7 2 0.2317 0.2245 0.4368 1
P P8 2 0.4128 0.7399 0.2511 1
Se Se9 2 0.0486 0.6828 0.6045 1
Se Se10 2 0.0487 0.8959 0.8468 1
Se Se11 2 0.1252 0.3347 0.2294 1
Se Se12 2 0.1323 0.8728 0.2886 1
Se Se13 2 0.1421 0.8367 0.6402 1
Se Se14 2 0.1788 0.1318 0.5323 1
Se Se15 2 0.1902 0.1470 0.9754 1
Se Se16 2 0.2259 0.6274 0.9403 1
Se Se17 2 0.2562 0.2911 0.1112 1
Se Se18 2 0.3264 0.3765 0.4471 1
Se Se19 2 0.3756 0.1512 0.7640 1
Se Se20 2 0.4096 0.6433 0.1609 1
Se Se21 2 0.4112 0.0997 0.3527 1
Se Se22 2 0.4796 0.3753 0.6654 1
Se Se23 2 0.4917 0.0054 0.1655 1
] | 1.081 | 0.0 | 0.3292 | 0.0 |
MP | CaTeO3 | data_[Ca12Te12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6738]
_cell_length_b [5.7500]
_cell_length_c [22.9440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTeO3]
_chemical_formula_sum '[Ca12 Te12 O36]'
_cell_volume [1069.2130]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0066 0.6570 0.8164 1
Ca Ca1 4 0.0199 0.7295 0.5594 1
Ca Ca2 4 0.2999 0.6736 0.7251 1
Te Te3 4 0.2554 0.1623 0.8362 1
Te Te4 4 0.3071 0.7441 0.9881 1
Te Te5 4 0.3223 0.2358 0.6252 1
O O6 4 0.0780 0.2356 0.3591 1
O O7 4 0.1453 0.0835 0.1304 1
O O8 4 0.1506 0.5683 0.2753 1
O O9 4 0.1645 0.5156 0.9986 1
O O10 4 0.1901 0.5117 0.5086 1
O O11 4 0.2126 0.0998 0.2754 1
O O12 4 0.2387 0.5461 0.1463 1
O O13 4 0.2468 0.7271 0.4012 1
O O14 4 0.4699 0.1503 0.2030 1
] | 3.297 | 0.013 | 0.5708 | 0.0188 |
MP | V2O3 | data_[V8O12]
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
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.6455]
_cell_length_b [6.2257]
_cell_length_c [7.1966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [V2O3]
_chemical_formula_sum '[V8 O12]'
_cell_volume [411.8937]
_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 0.1701 0.2512 0.2719 1
V V1 4 0.3195 0.2544 0.7279 1
O O2 4 0.2299 0.0206 0.7505 1
O O3 4 0.2801 0.4688 0.2479 1
O O4 4 0.4998 0.2004 0.7519 1
] | 0.411 | 0.703 | 0.1799 | 0.3677 |
MP | Cr2CuO4 | data_[Cr8Cu4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.1019]
_cell_length_b [6.1019]
_cell_length_c [8.0153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [Cr2CuO4]
_chemical_formula_sum '[Cr8 Cu4 O16]'
_cell_volume [298.4358]
_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 8 0.0000 0.2517 0.3751 1
Cu Cu1 4 0.0000 0.0000 0.7563 1
O O2 8 0.0000 0.2171 0.1231 1
O O3 8 0.0000 0.2811 0.6243 1
] | 0.099 | 0.027 | 0.0639 | 0.0335 |
MP | Mn3Sn(PO4)6 | data_[Mn9Sn3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5663]
_cell_length_b [8.5663]
_cell_length_c [21.1929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn3Sn(PO4)6]
_chemical_formula_sum '[Mn9 Sn3 P18 O72]'
_cell_volume [1346.8246]
_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
[
Mn Mn0 3 0.0000 0.0000 0.1415 1
Mn Mn1 3 0.0000 0.0000 0.3580 1
Mn Mn2 3 0.0000 0.0000 0.6415 1
Sn Sn3 3 0.0000 0.0000 0.8618 1
P P4 9 0.0012 0.7093 0.7485 1
P P5 9 0.0079 0.2859 0.2510 1
O O6 9 0.0144 0.8310 0.4137 1
O O7 9 0.0182 0.1967 0.1895 1
O O8 9 0.0199 0.8202 0.6894 1
O O9 9 0.0264 0.1999 0.9201 1
O O10 9 0.1437 0.6856 0.4763 1
O O11 9 0.1510 0.4807 0.9779 1
O O12 9 0.1697 0.6863 0.7488 1
O O13 9 0.1788 0.4749 0.2505 1
] | 0.025 | 0.064 | 0.0219 | 0.0659 |
MP | KAl2P2H4O11 | data_[K4Al8P8H16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
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_12_12_1]
_cell_length_a [9.0192]
_cell_length_b [9.8565]
_cell_length_c [10.2273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KAl2P2H4O11]
_chemical_formula_sum '[K4 Al8 P8 H16 O44]'
_cell_volume [909.1788]
_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 0.2438 0.9997 0.3866 1
Al Al1 4 0.0802 0.7117 0.1374 1
Al Al2 4 0.1320 0.5128 0.6717 1
P P3 4 0.0825 0.5092 0.3586 1
P P4 4 0.0828 0.2009 0.6455 1
H H5 4 0.0052 0.7592 0.4841 1
H H6 4 0.0489 0.4004 0.9645 1
H H7 4 0.1592 0.7727 0.6352 1
H H8 4 0.1875 0.2859 0.2079 1
O O9 4 0.0034 0.1196 0.2229 1
O O10 4 0.0250 0.0935 0.7417 1
O O11 4 0.0273 0.1700 0.5055 1
O O12 4 0.0344 0.3643 0.3197 1
O O13 4 0.0350 0.3440 0.6864 1
O O14 4 0.0402 0.8464 0.5179 1
O O15 4 0.0470 0.5418 0.5029 1
O O16 4 0.1926 0.5563 0.1083 1
O O17 4 0.2244 0.6940 0.6546 1
O O18 4 0.2450 0.8196 0.1434 1
O O19 4 0.2481 0.4765 0.8300 1
] | 0.507 | 0.071 | 0.2069 | 0.0714 |
MP | LiMn4(PO4)3 | data_[Li4Mn16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.9431]
_cell_length_b [16.9584]
_cell_length_c [6.4491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [LiMn4(PO4)3]
_chemical_formula_sum '[Li4 Mn16 P12 O48]'
_cell_volume [1087.4440]
_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 0.2207 0.5976 0.0000 1
Mn Mn1 8 0.2469 0.8045 0.2523 1
Mn Mn2 4 0.0182 0.6341 0.5000 1
Mn Mn3 4 0.0555 0.0945 0.0000 1
P P4 4 0.0390 0.7152 0.0000 1
P P5 4 0.0523 0.1706 0.5000 1
P P6 4 0.2185 0.4653 0.5000 1
O O7 8 0.0965 0.6741 0.1943 1
O O8 8 0.1059 0.1268 0.3081 1
O O9 8 0.1680 0.4165 0.3088 1
O O10 4 0.0964 0.8027 0.0000 1
O O11 4 0.1040 0.8204 0.5000 1
O O12 4 0.1149 0.2575 0.5000 1
O O13 4 0.1170 0.2787 0.0000 1
O O14 4 0.1257 0.9730 0.0000 1
O O15 4 0.1634 0.5494 0.5000 1
] | 3.312 | 0.045 | 0.5719 | 0.0501 |
MP | BaAl4(SbO6)2 | data_[Ba4Al16Sb8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.9976]
_cell_length_b [9.9976]
_cell_length_c [8.8838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [BaAl4(SbO6)2]
_chemical_formula_sum '[Ba4 Al16 Sb8 O48]'
_cell_volume [887.9495]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.2157 1
Al Al1 16 0.1499 0.3349 0.1657 1
Sb Sb2 8 0.1494 0.3354 0.5000 1
O O3 16 0.0383 0.6678 0.1738 1
O O4 16 0.1557 0.2024 0.3298 1
O O5 8 0.0480 0.6614 0.5000 1
O O6 8 0.1497 0.2011 0.0000 1
] | 3.25 | 0.0 | 0.5673 | 0.0 |
MP | Li2VFe(P2O7)2 | data_[Li6V3Fe3P12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0412]
_cell_length_b [8.2528]
_cell_length_c [14.0514]
_cell_angle_alpha [89.9830]
_cell_angle_beta [80.5795]
_cell_angle_gamma [89.8644]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VFe(P2O7)2]
_chemical_formula_sum '[Li6 V3 Fe3 P12 O42]'
_cell_volume [805.5076]
_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 1 0.0491 0.1365 0.2747 1
Li Li1 1 0.2838 0.6373 0.3920 1
Li Li2 1 0.3823 0.1366 0.9413 1
Li Li3 1 0.6172 0.6373 0.0587 1
Li Li4 1 0.7162 0.1373 0.6080 1
Li Li5 1 0.9510 0.6366 0.7253 1
V V6 1 0.0102 0.5008 0.2613 1
V V7 1 0.3436 0.5006 0.9277 1
V V8 1 0.9897 0.0006 0.7389 1
Fe Fe9 1 0.3267 0.0010 0.4054 1
Fe Fe10 1 0.6600 0.0007 0.0723 1
Fe Fe11 1 0.6733 0.5010 0.5946 1
P P12 1 0.0146 0.7171 0.0708 1
P P13 1 0.0550 0.3189 0.4669 1
P P14 1 0.2789 0.8205 0.1999 1
P P15 1 0.3190 0.2168 0.5958 1
P P16 1 0.3488 0.7159 0.7372 1
P P17 1 0.3892 0.3189 0.1333 1
P P18 1 0.6112 0.8205 0.8669 1
P P19 1 0.6514 0.2156 0.2627 1
P P20 1 0.6810 0.7169 0.4043 1
P P21 1 0.7221 0.3206 0.7999 1
P P22 1 0.9450 0.8188 0.5331 1
P P23 1 0.9846 0.2159 0.9296 1
O O24 1 0.0496 0.0657 0.8678 1
O O25 1 0.0867 0.4616 0.3958 1
O O26 1 0.0924 0.1546 0.4157 1
O O27 1 0.1110 0.8471 0.1350 1
O O28 1 0.1397 0.8209 0.4660 1
O O29 1 0.1584 0.3035 0.9568 1
O O30 1 0.1641 0.6772 0.9828 1
O O31 1 0.1694 0.1772 0.6837 1
O O32 1 0.1747 0.8036 0.7098 1
O O33 1 0.1939 0.3210 0.2007 1
O O34 1 0.2221 0.3471 0.5315 1
O O35 1 0.2433 0.6564 0.2511 1
O O36 1 0.2467 0.9631 0.2706 1
O O37 1 0.2839 0.5658 0.7988 1
O O38 1 0.3829 0.0672 0.5338 1
O O39 1 0.4199 0.4618 0.0625 1
O O40 1 0.4254 0.1546 0.0824 1
O O41 1 0.4451 0.8468 0.8014 1
O O42 1 0.4733 0.8215 0.1325 1
O O43 1 0.4938 0.3059 0.6226 1
O O44 1 0.4981 0.6748 0.6493 1
O O45 1 0.5020 0.1748 0.3506 1
O O46 1 0.5060 0.8060 0.3774 1
O O47 1 0.5270 0.3216 0.8676 1
O O48 1 0.5547 0.3468 0.1985 1
O O49 1 0.5770 0.6564 0.9178 1
O O50 1 0.5802 0.9633 0.9373 1
O O51 1 0.6173 0.5672 0.4662 1
O O52 1 0.7150 0.0664 0.2004 1
O O53 1 0.7530 0.4632 0.7293 1
O O54 1 0.7564 0.1565 0.7488 1
O O55 1 0.7777 0.8470 0.4684 1
O O56 1 0.8064 0.8215 0.7991 1
O O57 1 0.8252 0.3034 0.2900 1
O O58 1 0.8306 0.6772 0.3163 1
O O59 1 0.8352 0.1748 0.0174 1
O O60 1 0.8393 0.8061 0.0440 1
O O61 1 0.8604 0.3210 0.5340 1
O O62 1 0.8881 0.3469 0.8652 1
O O63 1 0.9077 0.6545 0.5842 1
O O64 1 0.9132 0.9616 0.6042 1
O O65 1 0.9495 0.5667 0.1320 1
] | 1.819 | 0.001 | 0.4344 | 0.0024 |
MP | SrP2(H2O3)2 | data_[Sr2P4H8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [P-1]
_cell_length_a [5.8775]
_cell_length_b [7.2476]
_cell_length_c [8.2492]
_cell_angle_alpha [98.0209]
_cell_angle_beta [104.2832]
_cell_angle_gamma [106.3994]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrP2(H2O3)2]
_chemical_formula_sum '[Sr2 P4 H8 O12]'
_cell_volume [318.3021]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3374 0.7139 0.5431 1
P P1 2 0.0484 0.2687 0.1719 1
P P2 2 0.3245 0.2423 0.7193 1
H H3 2 0.0557 0.9408 0.2922 1
H H4 2 0.1567 0.3936 0.0755 1
H H5 2 0.2296 0.9558 0.0538 1
H H6 2 0.4092 0.2819 0.9001 1
O O7 2 0.0113 0.3897 0.3225 1
O O8 2 0.0271 0.1852 0.6754 1
O O9 2 0.2026 0.1326 0.2165 1
O O10 2 0.2228 0.8554 0.9547 1
O O11 2 0.4011 0.0737 0.6459 1
O O12 2 0.4216 0.4279 0.6573 1
] | 6.48 | 0.01 | 0.7386 | 0.0152 |
MP | Re2PbC(NO5)2 | data_[Re8Pb4C4N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3649]
_cell_length_b [8.9183]
_cell_length_c [14.1430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Re2PbC(NO5)2]
_chemical_formula_sum '[Re8 Pb4 C4 N8 O40]'
_cell_volume [1404.3757]
_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
[
Re Re0 4 0.0390 0.7321 0.0972 1
Re Re1 4 0.4602 0.6470 0.2754 1
Pb Pb2 4 0.2697 0.0660 0.5431 1
C C3 4 0.2910 0.6712 0.8761 1
N N4 4 0.1821 0.6075 0.8356 1
N N5 4 0.3366 0.7293 0.3239 1
O O6 4 0.0565 0.6679 0.2139 1
O O7 4 0.0870 0.5840 0.6008 1
O O8 4 0.1155 0.2229 0.4604 1
O O9 4 0.1277 0.6185 0.0328 1
O O10 4 0.2156 0.1800 0.6569 1
O O11 4 0.3448 0.6279 0.9605 1
O O12 4 0.3824 0.1825 0.4674 1
O O13 4 0.4025 0.5656 0.1600 1
O O14 4 0.4391 0.2141 0.7386 1
O O15 4 0.4605 0.0178 0.1459 1
] | 0.312 | 0.805 | 0.1488 | 0.3995 |
MP | LiH | data_[Li4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.0002]
_cell_length_b [4.0002]
_cell_length_c [4.0002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiH]
_chemical_formula_sum '[Li4 H4]'
_cell_volume [64.0084]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
H H1 4 0.0000 0.0000 0.5000 1
] | 2.981 | 0.0 | 0.5467 | 0.0 |
MP | Cs2TlGaI6 | data_[Cs8Tl4Ga4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.3362]
_cell_length_b [12.3362]
_cell_length_c [12.3362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlGaI6]
_chemical_formula_sum '[Cs8 Tl4 Ga4 I24]'
_cell_volume [1877.3236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2299 1
] | 0.574 | 0.078 | 0.2243 | 0.0768 |
MP | Ba5(Ga3O7)2 | data_[Ba20Ga24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.2657]
_cell_length_b [11.9084]
_cell_length_c [11.5399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba5(Ga3O7)2]
_chemical_formula_sum '[Ba20 Ga24 O56]'
_cell_volume [1685.5603]
_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 0.1438 0.1689 0.3682 1
Ba Ba1 8 0.1538 0.1299 0.9351 1
Ba Ba2 4 0.0000 0.4876 0.4097 1
Ga Ga3 8 0.1374 0.3510 0.6714 1
Ga Ga4 8 0.2430 0.4015 0.1508 1
Ga Ga5 4 0.0000 0.0059 0.6493 1
Ga Ga6 4 0.0000 0.3006 0.1268 1
O O7 8 0.1269 0.0585 0.5705 1
O O8 8 0.1281 0.3556 0.0502 1
O O9 8 0.1520 0.3530 0.5139 1
O O10 8 0.2100 0.4767 0.7485 1
O O11 8 0.2147 0.2260 0.7375 1
O O12 4 0.0000 0.0005 0.8086 1
O O13 4 0.0000 0.1452 0.0896 1
O O14 4 0.0000 0.3058 0.2834 1
O O15 4 0.0000 0.3513 0.7402 1
] | 3.065 | 0.045 | 0.5533 | 0.0501 |
MP | Li4Bi2C4SO16 | data_[Li32Bi16C32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [13.1984]
_cell_length_b [13.9244]
_cell_length_c [15.1697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Li4Bi2C4SO16]
_chemical_formula_sum '[Li32 Bi16 C32 S8 O128]'
_cell_volume [2787.8654]
_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 16 0.0000 0.1899 0.5000 1
Li Li1 16 0.0521 0.2500 0.7500 1
Bi Bi2 16 0.1250 0.1250 0.1250 1
C C3 32 0.1114 0.1042 0.9097 1
S S4 8 0.0000 0.0000 0.5000 1
O O5 32 0.0438 0.1725 0.9091 1
O O6 32 0.0671 0.0638 0.5537 1
O O7 32 0.0767 0.1548 0.2748 1
O O8 32 0.1135 0.0434 0.8444 1
] | 2.051 | 0.076 | 0.4607 | 0.0752 |
MP | NdPaO4 | data_[Nd4Pa4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.5150]
_cell_length_b [5.5150]
_cell_length_c [10.8959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NdPaO4]
_chemical_formula_sum '[Nd4 Pa4 O16]'
_cell_volume [331.4032]
_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 0.0000 0.0000 0.5000 1
Pa Pa1 4 0.0000 0.0000 0.0000 1
O O2 16 0.2305 0.2500 0.1250 1
] | 2.76 | 0.0 | 0.5286 | 0.0 |
MP | Li4Cr(WO4)3 | data_[Li4Cr1W3O12]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.0227]
_cell_length_b [8.6367]
_cell_length_c [5.1474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li4Cr(WO4)3]
_chemical_formula_sum '[Li4 Cr1 W3 O12]'
_cell_volume [223.2841]
_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 0.0000 0.2994 0.0000 1
Li Li1 1 0.0000 0.6924 0.5000 1
Li Li2 1 0.5000 0.1612 0.0000 1
Li Li3 1 0.5000 0.8161 0.5000 1
Cr Cr4 1 0.0000 0.9038 0.0000 1
W W5 1 0.0000 0.0746 0.5000 1
W W6 1 0.5000 0.3926 0.5000 1
W W7 1 0.5000 0.6043 0.0000 1
O O8 2 0.1988 0.0755 0.1798 1
O O9 2 0.2041 0.9140 0.6693 1
O O10 2 0.2453 0.2368 0.6387 1
O O11 2 0.2580 0.7413 0.1503 1
O O12 2 0.2929 0.5724 0.6854 1
O O13 2 0.3004 0.4175 0.1775 1
] | 2.256 | 0.036 | 0.4821 | 0.042 |
MP | Li5TiAs3 | data_[Li20Ti4As12]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5243]
_cell_length_b [6.0835]
_cell_length_c [8.5153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li5TiAs3]
_chemical_formula_sum '[Li20 Ti4 As12]'
_cell_volume [665.0901]
_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 0.1712 0.2555 0.0964 1
Li Li1 8 0.1724 0.2434 0.5767 1
Li Li2 4 0.0000 0.2694 0.2500 1
Ti Ti3 4 0.0000 0.2347 0.7500 1
As As4 8 0.1553 0.4680 0.8269 1
As As5 4 0.0000 0.0000 0.0000 1
] | 0.589 | 0.006 | 0.228 | 0.0101 |
MP | LiB2SbO5 | data_[Li8B16Sb8O40]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2185]
_cell_length_b [10.8430]
_cell_length_c [10.1478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiB2SbO5]
_chemical_formula_sum '[Li8 B16 Sb8 O40]'
_cell_volume [990.7072]
_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 0.0000 0.1363 0.7500 1
Li Li1 4 0.0000 0.3780 0.2500 1
B B2 8 0.0569 0.3210 0.5107 1
B B3 8 0.2286 0.0259 0.3947 1
Sb Sb4 8 0.2339 0.1738 0.1382 1
O O5 8 0.0605 0.2848 0.1256 1
O O6 8 0.0796 0.2752 0.6442 1
O O7 8 0.1476 0.4103 0.4914 1
O O8 8 0.1522 0.0567 0.9317 1
O O9 8 0.1867 0.0416 0.2442 1
] | 2.932 | 0.099 | 0.5428 | 0.0922 |
MP | LiTaSiO5 | data_[Li4Ta4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4963]
_cell_length_b [7.9899]
_cell_length_c [7.5417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiTaSiO5]
_chemical_formula_sum '[Li4 Ta4 Si4 O20]'
_cell_volume [394.1134]
_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 0.2505 0.0678 0.1940 1
Ta Ta1 4 0.2516 0.7401 0.9914 1
Si Si2 4 0.2507 0.1080 0.7580 1
O O3 4 0.0552 0.2353 0.6445 1
O O4 4 0.2386 0.5098 0.4302 1
O O5 4 0.2491 0.6721 0.7475 1
O O6 4 0.2688 0.5136 0.0922 1
O O7 4 0.4425 0.2401 0.8550 1
] | 3.793 | 0.0 | 0.6047 | 0.0 |
MP | Co5NiO12 | data_[Co10Ni2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.8966]
_cell_length_b [8.4926]
_cell_length_c [9.6180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Co5NiO12]
_chemical_formula_sum '[Co10 Ni2 O24]'
_cell_volume [399.9618]
_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
[
Co Co0 4 0.0000 0.1667 0.5000 1
Co Co1 4 0.0000 0.3333 0.0000 1
Co Co2 2 0.0000 0.5000 0.5000 1
Ni Ni3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1662 0.3335 0.4019 1
O O5 8 0.1663 0.1662 0.0982 1
O O6 4 0.1668 0.0000 0.4018 1
O O7 4 0.1677 0.5000 0.0982 1
] | 1.146 | 0.034 | 0.3402 | 0.0402 |
MP | Na2CrAsCO7 | data_[Na4Cr2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3575]
_cell_length_b [6.7420]
_cell_length_c [9.1271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2CrAsCO7]
_chemical_formula_sum '[Na4 Cr2 As2 C2 O14]'
_cell_volume [329.4221]
_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 0.2355 0.0022 0.7776 1
Cr Cr1 2 0.2111 0.2500 0.3446 1
As As2 2 0.2853 0.7500 0.4247 1
C C3 2 0.2778 0.2500 0.0788 1
O O4 4 0.1964 0.5484 0.3211 1
O O5 2 0.0562 0.2500 0.1370 1
O O6 2 0.1461 0.7500 0.5914 1
O O7 2 0.3112 0.2500 0.9435 1
O O8 2 0.3923 0.2500 0.5448 1
O O9 2 0.4626 0.2500 0.1800 1
] | 2.879 | 0.0 | 0.5385 | 0.0 |
MP | K2AsAuCl6 | data_[K8As4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3888]
_cell_length_b [10.3888]
_cell_length_c [10.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2AsAuCl6]
_chemical_formula_sum '[K8 As4 Au4 Cl24]'
_cell_volume [1121.2415]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
As As1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2426 1
] | 0.22 | 0.092 | 0.116 | 0.0871 |
MP | SiSe2 | data_[Si4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.2631]
_cell_length_b [9.3913]
_cell_length_c [5.9319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [SiSe2]
_chemical_formula_sum '[Si4 Se8]'
_cell_volume [404.6161]
_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
[
Si Si0 4 0.0000 0.0000 0.2500 1
Se Se1 8 0.1753 0.1301 0.0000 1
] | 1.898 | 0.006 | 0.4436 | 0.0101 |
MP | Mg30CrCoO32 | data_[Mg30Cr1Co1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5142]
_cell_length_b [8.5142]
_cell_length_c [8.5265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CrCoO32]
_chemical_formula_sum '[Mg30 Cr1 Co1 O32]'
_cell_volume [618.0936]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2488 0.2449 1
Mg Mg1 8 0.2497 0.5000 0.2487 1
Mg Mg2 4 0.2477 0.2477 0.0000 1
Mg Mg3 4 0.2509 0.2509 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cr Cr8 1 0.0000 0.0000 0.5000 1
Co Co9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2493 0.2493 0.2507 1
O O11 4 0.0000 0.2439 0.5000 1
O O12 4 0.0000 0.2605 0.0000 1
O O13 4 0.0000 0.5000 0.2535 1
O O14 4 0.2488 0.5000 0.5000 1
O O15 4 0.2511 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2644 1
O O17 2 0.5000 0.5000 0.2513 1
] | 0.96 | 0.026 | 0.3075 | 0.0325 |
MP | Y2Al9Si27(N15O)3 | data_[Y2Al9Si27N45O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8979]
_cell_length_b [7.9247]
_cell_length_c [17.2359]
_cell_angle_alpha [89.9596]
_cell_angle_beta [89.8176]
_cell_angle_gamma [60.3590]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y2Al9Si27(N15O)3]
_chemical_formula_sum '[Y2 Al9 Si27 N45 O3]'
_cell_volume [937.6037]
_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
[
Y Y0 1 0.3228 0.3477 0.3893 1
Y Y1 1 0.3425 0.3269 0.7343 1
Al Al2 1 0.0720 0.4396 0.5544 1
Al Al3 1 0.0763 0.7559 0.3167 1
Al Al4 1 0.0767 0.7543 0.6525 1
Al Al5 1 0.0794 0.4277 0.8930 1
Al Al6 1 0.0812 0.4357 0.2169 1
Al Al7 1 0.0875 0.7441 0.9896 1
Al Al8 1 0.4292 0.4958 0.8911 1
Al Al9 1 0.5864 0.9030 0.7191 1
Al Al10 1 0.9033 0.5187 0.3817 1
Si Si11 1 0.1628 0.0845 0.9872 1
Si Si12 1 0.1672 0.0877 0.6522 1
Si Si13 1 0.1680 0.0868 0.3148 1
Si Si14 1 0.2510 0.9206 0.4841 1
Si Si15 1 0.2530 0.9163 0.8170 1
Si Si16 1 0.2561 0.9084 0.1507 1
Si Si17 1 0.4349 0.4906 0.5529 1
Si Si18 1 0.4396 0.4841 0.2197 1
Si Si19 1 0.4858 0.0851 0.2176 1
Si Si20 1 0.4892 0.0848 0.5514 1
Si Si21 1 0.4911 0.0751 0.8902 1
Si Si22 1 0.5124 0.5674 0.0560 1
Si Si23 1 0.5139 0.5813 0.3858 1
Si Si24 1 0.5167 0.5739 0.7190 1
Si Si25 1 0.5698 0.9170 0.0556 1
Si Si26 1 0.5725 0.9173 0.3861 1
Si Si27 1 0.7494 0.1668 0.9842 1
Si Si28 1 0.7501 0.1745 0.6470 1
Si Si29 1 0.7541 0.1729 0.3142 1
Si Si30 1 0.8248 0.2366 0.8179 1
Si Si31 1 0.8302 0.2452 0.4819 1
Si Si32 1 0.8328 0.2388 0.1474 1
Si Si33 1 0.9097 0.5132 0.7196 1
Si Si34 1 0.9107 0.8269 0.1535 1
Si Si35 1 0.9151 0.5134 0.0534 1
Si Si36 1 0.9155 0.8253 0.8235 1
Si Si37 1 0.9192 0.8261 0.4849 1
N N38 1 0.0008 0.0005 0.4829 1
N N39 1 0.0025 0.9941 0.8142 1
N N40 1 0.0033 0.9937 0.1529 1
N N41 1 0.0047 0.6627 0.7405 1
N N42 1 0.0174 0.6654 0.4077 1
N N43 1 0.0463 0.3372 0.9860 1
N N44 1 0.0676 0.3412 0.6527 1
N N45 1 0.0729 0.3335 0.3156 1
N N46 1 0.3104 0.0038 0.9004 1
N N47 1 0.3122 0.0115 0.5654 1
N N48 1 0.3141 0.0136 0.7340 1
N N49 1 0.3175 0.0015 0.2327 1
N N50 1 0.3181 0.0124 0.4013 1
N N51 1 0.3205 0.9918 0.0679 1
N N52 1 0.3401 0.3185 0.8618 1
N N53 1 0.3411 0.3348 0.5254 1
N N54 1 0.3463 0.3314 0.2045 1
N N55 1 0.3531 0.6084 0.9850 1
N N56 1 0.3544 0.5861 0.6455 1
N N57 1 0.3560 0.5890 0.3144 1
N N58 1 0.3875 0.6630 0.8040 1
N N59 1 0.3906 0.6610 0.4771 1
N N60 1 0.3962 0.6544 0.1489 1
N N61 1 0.5967 0.0718 0.6416 1
N N62 1 0.5987 0.0639 0.3139 1
N N63 1 0.6060 0.0475 0.9803 1
N N64 1 0.6514 0.6825 0.3640 1
N N65 1 0.6531 0.9608 0.1450 1
N N66 1 0.6555 0.9616 0.4746 1
N N67 1 0.6592 0.9587 0.8137 1
N N68 1 0.6674 0.6653 0.0423 1
N N69 1 0.6696 0.3167 0.7333 1
N N70 1 0.6749 0.6500 0.6935 1
N N71 1 0.6758 0.3261 0.3993 1
N N72 1 0.6846 0.3173 0.0673 1
N N73 1 0.6853 0.3227 0.5634 1
N N74 1 0.6920 0.3170 0.2321 1
N N75 1 0.6927 0.3056 0.8997 1
N N76 1 0.9764 0.6935 0.2356 1
N N77 1 0.9815 0.6962 0.5670 1
N N78 1 0.9943 0.0092 0.9882 1
N N79 1 0.9945 0.0181 0.6499 1
N N80 1 0.9958 0.6714 0.0757 1
N N81 1 0.9969 0.0163 0.3207 1
N N82 1 0.9974 0.6834 0.9012 1
O O83 1 0.9411 0.3798 0.8054 1
O O84 1 0.9486 0.3765 0.4769 1
O O85 1 0.9510 0.3756 0.1420 1
] | 2.466 | 0.077 | 0.5024 | 0.076 |
MP | HoP2H7O10 | data_[Ho4P8H28O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
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 [Pnna]
_cell_length_a [10.1058]
_cell_length_b [11.3261]
_cell_length_c [7.3365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [HoP2H7O10]
_chemical_formula_sum '[Ho4 P8 H28 O40]'
_cell_volume [839.7280]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.2480 0.2500 0.7500 1
P P1 8 0.0322 0.0771 0.4112 1
H H2 8 0.0565 0.7311 0.4373 1
H H3 8 0.1289 0.0743 0.0243 1
H H4 8 0.1654 0.6516 0.3543 1
H H5 4 0.2500 0.0000 0.3064 1
O O6 8 0.0896 0.1682 0.5449 1
O O7 8 0.0925 0.6147 0.8113 1
O O8 8 0.1172 0.1123 0.9036 1
O O9 8 0.1370 0.0276 0.2773 1
O O10 8 0.1520 0.7130 0.4453 1
] | 0.066 | 0.372 | 0.0468 | 0.2424 |
MP | WO2 | data_[W3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2406]
_cell_length_b [3.2406]
_cell_length_c [14.0849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [WO2]
_chemical_formula_sum '[W3 O6]'
_cell_volume [128.0951]
_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
[
W W0 3 -0.0000 -0.0000 0.5000 1
O O1 6 0.0000 0.0000 0.2363 1
] | 1.992 | 0.269 | 0.4543 | 0.1933 |
MP | As2Pt | data_[As8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.0641]
_cell_length_b [6.0641]
_cell_length_c [6.0641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [As2Pt]
_chemical_formula_sum '[As8 Pt4]'
_cell_volume [223.0000]
_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
[
As As0 8 0.1167 0.6167 0.8833 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
] | 0.079 | 0.0 | 0.0537 | 0.0 |
MP | SrTeO3 | data_[Sr24Te24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [28.6246]
_cell_length_b [5.9813]
_cell_length_c [15.6124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SrTeO3]
_chemical_formula_sum '[Sr24 Te24 O72]'
_cell_volume [2261.6219]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1217 0.0874 0.6064 1
Sr Sr1 4 0.1233 0.5601 0.4186 1
Sr Sr2 4 0.1271 0.5665 0.1573 1
Sr Sr3 4 0.2441 0.0415 0.2798 1
Sr Sr4 4 0.2478 0.5370 0.1115 1
Sr Sr5 2 0.0000 0.0938 0.0000 1
Sr Sr6 2 0.0000 0.6060 0.5000 1
Te Te7 4 0.0078 0.0653 0.3501 1
Te Te8 4 0.0209 0.5700 0.8531 1
Te Te9 4 0.1132 0.0591 0.2773 1
Te Te10 4 0.1467 0.5436 0.7783 1
Te Te11 4 0.1500 0.0834 0.0031 1
Te Te12 4 0.2373 0.0495 0.5831 1
O O13 4 0.0196 0.8688 0.8867 1
O O14 4 0.0437 0.9630 0.6194 1
O O15 4 0.0468 0.3076 0.4391 1
O O16 4 0.0501 0.4268 0.9793 1
O O17 4 0.0554 0.4900 0.2154 1
O O18 4 0.0616 0.8431 0.4288 1
O O19 4 0.0864 0.4648 0.6513 1
O O20 4 0.0961 0.0003 0.1451 1
O O21 4 0.1614 0.8119 0.3388 1
O O22 4 0.1681 0.2815 0.3152 1
O O23 4 0.1711 0.8027 0.0682 1
O O24 4 0.1760 0.7997 0.7526 1
O O25 4 0.1807 0.2679 0.1195 1
O O26 4 0.1824 0.2760 0.5458 1
O O27 4 0.1936 0.7993 0.5730 1
O O28 4 0.1941 0.3377 0.7698 1
O O29 4 0.2083 0.1459 0.9826 1
O O30 4 0.2323 0.6051 0.2775 1
] | 3.479 | 0.002 | 0.5837 | 0.0042 |
MP | Cs2As3 | data_[Cs16As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [9.8702]
_cell_length_b [10.6500]
_cell_length_c [16.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Cs2As3]
_chemical_formula_sum '[Cs16 As24]'
_cell_volume [1686.9404]
_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
[
Cs Cs0 8 0.0000 0.2316 0.5000 1
Cs Cs1 8 0.2500 0.2500 0.2500 1
As As2 16 0.2121 0.0000 0.0754 1
As As3 8 0.0000 0.0000 0.1517 1
] | 0.447 | 0.0 | 0.1904 | 0.0 |
MP | CsTiZnOF5 | data_[Cs4Ti4Zn4O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3014]
_cell_length_b [7.4538]
_cell_length_c [10.7577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsTiZnOF5]
_chemical_formula_sum '[Cs4 Ti4 Zn4 O4 F20]'
_cell_volume [585.4667]
_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 0.2500 0.3762 1
Ti Ti1 4 0.2500 0.2500 0.7500 1
Zn Zn2 4 0.0000 0.0000 0.0000 1
O O3 4 0.0000 0.2500 0.7102 1
F F4 16 0.2088 0.0620 0.8748 1
F F5 4 0.0000 0.2500 0.0708 1
] | 3.152 | 0.0 | 0.56 | 0.0 |
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