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 | Li2CrP2O7 | data_[Li4Cr2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2848]
_cell_length_b [8.5913]
_cell_length_c [7.1648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2CrP2O7]
_chemical_formula_sum '[Li4 Cr2 P4 O14]'
_cell_volume [305.4087]
_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 0.2441 0.1708 0.4043 1
Li Li1 2 0.4256 0.3482 0.1389 1
Cr Cr2 2 0.4630 0.4902 0.7711 1
P P3 2 0.1595 0.6891 0.0218 1
P P4 2 0.1668 0.7853 0.4265 1
O O5 2 0.1184 0.3020 0.5717 1
O O6 2 0.1301 0.2100 0.1157 1
O O7 2 0.1619 0.6676 0.2475 1
O O8 2 0.2844 0.5370 0.9817 1
O O9 2 0.2938 0.9405 0.3970 1
O O10 2 0.3403 0.8284 0.0206 1
O O11 2 0.3624 0.7027 0.6127 1
] | 2.234 | 0.02 | 0.4799 | 0.0264 |
MP | Li4Fe(WO4)3 | data_[Li4Fe1W3O12]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1876]
_cell_length_b [5.4853]
_cell_length_c [7.5293]
_cell_angle_alpha [94.2286]
_cell_angle_beta [90.2548]
_cell_angle_gamma [90.1124]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe(WO4)3]
_chemical_formula_sum '[Li4 Fe1 W3 O12]'
_cell_volume [213.6668]
_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 0.0033 0.5075 0.2567 1
Li Li1 1 0.4942 0.0848 0.6977 1
Li Li2 1 0.4991 0.0814 0.2291 1
Li Li3 1 0.9984 0.5535 0.6989 1
Fe Fe4 1 0.5016 0.5082 0.4996 1
W W5 1 0.0041 0.9990 0.4950 1
W W6 1 0.4983 0.5045 0.9999 1
W W7 1 0.9969 0.9992 0.9953 1
O O8 1 0.1172 0.9912 0.2474 1
O O9 1 0.1876 0.6771 0.9399 1
O O10 1 0.1948 0.2896 0.5635 1
O O11 1 0.2972 0.8078 0.5639 1
O O12 1 0.3190 0.1846 0.9427 1
O O13 1 0.3821 0.4820 0.2440 1
O O14 1 0.6192 0.4876 0.7613 1
O O15 1 0.6823 0.8063 0.0682 1
O O16 1 0.6994 0.1814 0.4493 1
O O17 1 0.8040 0.3098 0.0698 1
O O18 1 0.8220 0.6906 0.4530 1
O O19 1 0.8794 0.9962 0.7534 1
] | 1.555 | 0.044 | 0.4011 | 0.0492 |
MP | Fe7S12 | data_[Fe28S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4007]
_cell_length_b [5.4038]
_cell_length_c [37.8089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Fe7S12]
_chemical_formula_sum '[Fe28 S48]'
_cell_volume [1102.4439]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0016 0.2842 0.1421 1
Fe Fe1 2 0.0065 0.2625 0.8527 1
Fe Fe2 2 0.0068 0.2646 0.9953 1
Fe Fe3 2 0.0070 0.2645 0.7099 1
Fe Fe4 2 0.0122 0.2807 0.4290 1
Fe Fe5 2 0.0123 0.2809 0.2861 1
Fe Fe6 2 0.0344 0.3153 0.5694 1
Fe Fe7 2 0.4660 0.2552 0.9306 1
Fe Fe8 2 0.4661 0.2550 0.7878 1
Fe Fe9 2 0.4685 0.2510 0.6453 1
Fe Fe10 2 0.4754 0.2508 0.0737 1
Fe Fe11 2 0.5044 0.2436 0.2153 1
Fe Fe12 2 0.5066 0.2438 0.3581 1
Fe Fe13 2 0.5084 0.2421 0.5009 1
S S14 2 0.0976 0.3484 0.9425 1
S S15 2 0.0976 0.3483 0.7998 1
S S16 2 0.0986 0.3165 0.0867 1
S S17 2 0.0990 0.3492 0.6568 1
S S18 2 0.1256 0.3635 0.2304 1
S S19 2 0.1267 0.3646 0.3734 1
S S20 2 0.1325 0.3694 0.5157 1
S S21 2 0.3788 0.1376 0.1609 1
S S22 2 0.3841 0.1335 0.4464 1
S S23 2 0.3846 0.1343 0.3034 1
S S24 2 0.3888 0.1348 0.7320 1
S S25 2 0.3897 0.1343 0.8747 1
S S26 2 0.3906 0.1355 0.0179 1
S S27 2 0.3949 0.1341 0.5897 1
S S28 2 0.6070 0.3762 0.1268 1
S S29 2 0.6140 0.3789 0.9839 1
S S30 2 0.6141 0.3768 0.8411 1
S S31 2 0.6152 0.3771 0.6985 1
S S32 2 0.6234 0.3644 0.2696 1
S S33 2 0.6235 0.3645 0.4124 1
S S34 2 0.6397 0.3684 0.5557 1
S S35 2 0.8823 0.1223 0.1978 1
S S36 2 0.8842 0.1227 0.4835 1
S S37 2 0.8852 0.1255 0.3408 1
] | 0.14 | 0.238 | 0.0831 | 0.177 |
MP | SrCr2O10 | data_[Sr4Cr8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9415]
_cell_length_b [14.9976]
_cell_length_c [7.2763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCr2O10]
_chemical_formula_sum '[Sr4 Cr8 O40]'
_cell_volume [937.4006]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1932 0.6172 0.3133 1
Cr Cr1 4 0.2122 0.1298 0.5967 1
Cr Cr2 4 0.4018 0.6420 0.9035 1
O O3 4 0.0447 0.7255 0.4969 1
O O4 4 0.0580 0.0211 0.0467 1
O O5 4 0.0731 0.0995 0.4098 1
O O6 4 0.1707 0.2318 0.6565 1
O O7 4 0.2169 0.0605 0.7710 1
O O8 4 0.3124 0.6006 0.6939 1
O O9 4 0.3414 0.5923 0.0707 1
O O10 4 0.3608 0.7483 0.9043 1
O O11 4 0.3937 0.1288 0.5427 1
O O12 4 0.4979 0.5373 0.4636 1
] | 0.881 | 0.495 | 0.2924 | 0.2938 |
MP | Ba(InS2)2 | data_[Ba32In64S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [13.3222]
_cell_length_b [22.0451]
_cell_length_c [22.3333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ba(InS2)2]
_chemical_formula_sum '[Ba32 In64 S128]'
_cell_volume [6559.0452]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 16 0.0000 0.0000 0.2473 1
Ba Ba1 8 0.0000 0.0000 0.0000 1
Ba Ba2 8 0.0000 0.0000 0.5000 1
In In3 32 0.0002 0.1383 0.6255 1
In In4 32 0.0354 0.1784 0.1250 1
S S5 32 0.1071 0.0436 0.3736 1
S S6 32 0.1239 0.1249 0.5414 1
S S7 32 0.1241 0.2201 0.3740 1
S S8 32 0.1244 0.1250 0.2089 1
] | 2.204 | 0.0 | 0.4768 | 0.0 |
MP | VOF3 | data_[V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.7692]
_cell_length_b [8.7692]
_cell_length_c [4.0267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [309.6465]
_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 0.1274 0.3726 0.1852 1
O O1 4 0.1200 0.3800 0.7841 1
F F2 8 0.1040 0.1778 0.2694 1
F F3 4 0.0943 0.5943 0.2691 1
] | 3.42 | 0.006 | 0.5796 | 0.0101 |
MP | Tl2ZnN12 | data_[Tl8Zn4N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [20.8836]
_cell_length_b [6.6673]
_cell_length_c [7.1390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Tl2ZnN12]
_chemical_formula_sum '[Tl8 Zn4 N48]'
_cell_volume [994.0208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0096 0.3153 0.3555 1
Tl Tl1 4 0.1975 0.2955 0.1260 1
Zn Zn2 4 0.1332 0.9338 0.6042 1
N N3 4 0.0506 0.0611 0.7047 1
N N4 4 0.0538 0.1707 0.8386 1
N N5 4 0.0561 0.2794 0.9671 1
N N6 4 0.1011 0.6996 0.1220 1
N N7 4 0.1049 0.6337 0.6315 1
N N8 4 0.1127 0.8323 0.2240 1
N N9 4 0.1249 0.9721 0.3245 1
N N10 4 0.1338 0.4834 0.5958 1
N N11 4 0.1599 0.3325 0.5587 1
N N12 4 0.2104 0.9605 0.7726 1
N N13 4 0.2308 0.8044 0.8353 1
N N14 4 0.2481 0.6575 0.3976 1
] | 2.947 | 0.36 | 0.544 | 0.237 |
MP | Lu6TeO12 | data_[Lu18Te3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.6752]
_cell_length_b [9.6752]
_cell_length_c [9.1577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Lu6TeO12]
_chemical_formula_sum '[Lu18 Te3 O36]'
_cell_volume [742.3969]
_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
[
Lu Lu0 18 0.0366 0.7867 0.6420 1
Te Te1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0284 0.8081 0.3982 1
O O3 18 0.0305 0.8451 0.8857 1
] | 2.813 | 0.0 | 0.533 | 0.0 |
MP | K2TbAuCl6 | data_[K8Tb4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
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 [10.7630]
_cell_length_b [10.7630]
_cell_length_c [10.7630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TbAuCl6]
_chemical_formula_sum '[K8 Tb4 Au4 Cl24]'
_cell_volume [1246.8009]
_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
Tb Tb1 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 0.2454 1
] | 1.917 | 0.146 | 0.4458 | 0.1236 |
MP | BaGdFe4O7 | data_[Ba4Gd4Fe16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.4809]
_cell_length_b [11.4225]
_cell_length_c [10.6305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaGdFe4O7]
_chemical_formula_sum '[Ba4 Gd4 Fe16 O28]'
_cell_volume [786.9549]
_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 0.3068 0.0203 1
Gd Gd1 4 0.0000 0.3393 0.6269 1
Fe Fe2 8 0.2388 0.4143 0.3138 1
Fe Fe3 4 0.0000 0.0053 0.0596 1
Fe Fe4 4 0.0000 0.1667 0.3205 1
O O5 8 0.2358 0.1036 0.9992 1
O O6 8 0.2398 0.2418 0.2546 1
O O7 4 0.0000 0.0077 0.2580 1
O O8 4 0.0000 0.1648 0.4996 1
O O9 4 0.0000 0.4787 0.2168 1
] | 1.657 | 0.031 | 0.4144 | 0.0374 |
MP | As4(Pb3S5)3 | data_[As12Pb27S45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [18.1037]
_cell_length_b [18.1037]
_cell_length_c [7.8812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [As4(Pb3S5)3]
_chemical_formula_sum '[As12 Pb27 S45]'
_cell_volume [2236.9572]
_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
[
As As0 9 0.1883 0.3767 0.2191 1
As As1 3 0.0000 0.0000 0.0559 1
Pb Pb2 18 0.1090 0.4221 0.6654 1
Pb Pb3 9 0.0880 0.1759 0.5103 1
S S4 18 0.0328 0.4207 0.0069 1
S S5 9 0.0356 0.5178 0.4395 1
S S6 9 0.1289 0.0645 0.1935 1
S S7 9 0.1709 0.0855 0.7169 1
] | 1.576 | 0.001 | 0.4039 | 0.0024 |
MP | AsClF8 | data_[As4Cl4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3567]
_cell_length_b [7.9042]
_cell_length_c [10.4915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AsClF8]
_chemical_formula_sum '[As4 Cl4 F32]'
_cell_volume [645.3113]
_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
Cl Cl1 4 0.0000 0.3341 0.7500 1
F F2 8 0.0592 0.1746 0.1100 1
F F3 8 0.0674 0.4714 0.6672 1
F F4 8 0.1029 0.1404 0.6465 1
F F5 8 0.1961 0.0147 0.9750 1
] | 3.391 | 0.0 | 0.5775 | 0.0 |
MP | MnFe3(PO4)4 | data_[Mn2Fe6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [Pmn2_1]
_cell_length_a [11.9384]
_cell_length_b [4.8974]
_cell_length_c [9.9188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MnFe3(PO4)4]
_chemical_formula_sum '[Mn2 Fe6 P8 O32]'
_cell_volume [579.9181]
_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
[
Mn Mn0 2 0.0000 0.1873 0.2177 1
Fe Fe1 4 0.2489 0.7154 0.2746 1
Fe Fe2 2 0.0000 0.7808 0.7272 1
P P3 4 0.2483 0.8330 0.5971 1
P P4 2 0.0000 0.3299 0.9043 1
P P5 2 0.0000 0.6687 0.3994 1
O O6 4 0.1004 0.4759 0.8310 1
O O7 4 0.1019 0.5310 0.3275 1
O O8 4 0.1484 0.9782 0.6719 1
O O9 4 0.1516 0.0208 0.1723 1
O O10 4 0.2486 0.5246 0.6192 1
O O11 4 0.2494 0.0967 0.9469 1
O O12 2 0.0000 0.0209 0.8831 1
O O13 2 0.0000 0.3983 0.0560 1
O O14 2 0.0000 0.6098 0.5513 1
O O15 2 0.0000 0.9825 0.3798 1
] | 1.441 | 0.033 | 0.3854 | 0.0392 |
MP | LiCoPO4 | data_[Li4Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.5453]
_cell_length_b [5.0675]
_cell_length_c [8.4891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li4 Co4 P4 O16]'
_cell_volume [350.4606]
_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 0.2536 0.1812 0.5043 1
Co Co1 4 0.4977 0.6924 0.7490 1
P P2 4 0.1244 0.6938 0.6264 1
O O3 4 0.0901 0.8269 0.7780 1
O O4 4 0.1522 0.3927 0.6585 1
O O5 4 0.2815 0.1898 0.0962 1
O O6 4 0.4742 0.2505 0.4728 1
] | 3.299 | 0.009 | 0.5709 | 0.014 |
MP | Li3Cr3(PO4)4 | data_[Li6Cr6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.2255]
_cell_length_b [11.3020]
_cell_length_c [8.4712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Cr3(PO4)4]
_chemical_formula_sum '[Li6 Cr6 P8 O32]'
_cell_volume [583.7709]
_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 0.1424 0.8922 0.9393 1
Li Li1 2 0.3527 0.1101 0.0712 1
Li Li2 2 0.3978 0.8024 0.3466 1
Cr Cr3 2 0.0996 0.5911 0.7260 1
Cr Cr4 2 0.1242 0.1859 0.6615 1
Cr Cr5 2 0.4217 0.4146 0.2809 1
P P6 2 0.0406 0.9089 0.6011 1
P P7 2 0.1304 0.6315 0.0991 1
P P8 2 0.3654 0.3740 0.9147 1
P P9 2 0.4257 0.0864 0.4040 1
O O10 2 0.0088 0.5343 0.4837 1
O O11 2 0.0401 0.8073 0.4811 1
O O12 2 0.0899 0.0687 0.9011 1
O O13 2 0.1228 0.3798 0.2919 1
O O14 2 0.1252 0.7313 0.2255 1
O O15 2 0.1480 0.6860 0.9330 1
O O16 2 0.1552 0.4488 0.8498 1
O O17 2 0.2155 0.0814 0.2697 1
O O18 2 0.2641 0.9127 0.7187 1
O O19 2 0.3404 0.5565 0.1575 1
O O20 2 0.3498 0.3182 0.0798 1
O O21 2 0.3593 0.2679 0.7962 1
O O22 2 0.3873 0.1765 0.5336 1
O O23 2 0.3937 0.6325 0.6835 1
O O24 2 0.4211 0.9384 0.0820 1
O O25 2 0.4895 0.9625 0.4816 1
] | 1.988 | 0.083 | 0.4538 | 0.0805 |
MP | K2MnH4(SeO5)2 | data_[K2Mn1H4Se2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1392]
_cell_length_b [7.7938]
_cell_length_c [7.9538]
_cell_angle_alpha [66.8513]
_cell_angle_beta [77.9471]
_cell_angle_gamma [73.2051]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2MnH4(SeO5)2]
_chemical_formula_sum '[K2 Mn1 H4 Se2 O10]'
_cell_volume [333.0400]
_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 0.1656 0.7546 0.6296 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
H H2 2 0.3887 0.4823 0.2248 1
H H3 2 0.4027 0.6659 0.2640 1
Se Se4 2 0.3994 0.1783 0.0918 1
O O5 2 0.0986 0.9549 0.2508 1
O O6 2 0.2568 0.3271 0.2045 1
O O7 2 0.3186 0.8724 0.8762 1
O O8 2 0.3432 0.9344 0.2626 1
O O9 2 0.4934 0.5478 0.2450 1
] | 2.3 | 0.217 | 0.4865 | 0.1656 |
MP | Li2P2H2O7 | data_[Li36P36H36O126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [R-3m]
_cell_length_a [15.9603]
_cell_length_b [15.9603]
_cell_length_c [12.6715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2P2H2O7]
_chemical_formula_sum '[Li36 P36 H36 O126]'
_cell_volume [2795.3813]
_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 0.0000 0.3075 0.5000 1
Li Li1 18 0.0388 0.5194 0.7591 1
P P2 36 0.0006 0.1868 0.7027 1
H H3 36 0.0564 0.2093 0.9223 1
O O4 36 0.0258 0.2378 0.1924 1
O O5 36 0.0417 0.2634 0.6193 1
O O6 18 0.0720 0.1439 0.7246 1
O O7 18 0.0926 0.1852 0.3466 1
O O8 18 0.1051 0.2102 0.9701 1
] | 5.352 | 0.027 | 0.6902 | 0.0335 |
MP | H8Se(NO2)2 | data_[H32Se4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/m]
_cell_length_a [12.0318]
_cell_length_b [6.6343]
_cell_length_c [7.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H8Se(NO2)2]
_chemical_formula_sum '[H32 Se4 N8 O16]'
_cell_volume [570.7311]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0310 0.3732 0.1839 1
H H1 8 0.2133 0.1260 0.8045 1
H H2 4 0.0625 0.5000 0.7351 1
H H3 4 0.0776 0.0000 0.7461 1
H H4 4 0.0900 0.5000 0.3902 1
H H5 4 0.1467 0.0000 0.5974 1
Se Se6 4 0.1774 0.0000 0.2254 1
N N7 4 0.0212 0.5000 0.2532 1
N N8 4 0.1618 0.0000 0.7387 1
O O9 8 0.1467 0.2095 0.0950 1
O O10 4 0.0943 0.0000 0.3524 1
O O11 4 0.1720 0.5000 0.6330 1
] | 3.627 | 0.15 | 0.5938 | 0.1261 |
MP | Na3Ni2SbO6 | data_[Na6Ni4Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3662]
_cell_length_b [9.2905]
_cell_length_c [5.6839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Ni2SbO6]
_chemical_formula_sum '[Na6 Ni4 Sb2 O12]'
_cell_volume [269.0689]
_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 0.0000 0.1748 0.5000 1
Na Na1 2 0.0000 0.5000 0.5000 1
Ni Ni2 4 0.0000 0.3338 0.0000 1
Sb Sb3 2 0.0000 0.0000 0.0000 1
O O4 8 0.2271 0.1592 0.2044 1
O O5 4 0.2497 0.0000 0.7957 1
] | 2.249 | 0.0 | 0.4814 | 0.0 |
MP | Ba3Sr(MoO4)4 | data_[Ba3Sr1Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6365]
_cell_length_b [7.5582]
_cell_length_c [10.9841]
_cell_angle_alpha [72.2157]
_cell_angle_beta [75.1350]
_cell_angle_gamma [68.1087]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba3Sr(MoO4)4]
_chemical_formula_sum '[Ba3 Sr1 Mo4 O16]'
_cell_volume [408.0246]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.3750 0.5625 0.6876 1
Ba Ba1 1 0.6243 0.9377 0.8139 1
Ba Ba2 1 0.6257 0.4373 0.3111 1
Sr Sr3 1 0.3749 0.0626 0.1875 1
Mo Mo4 1 0.1240 0.6883 0.0650 1
Mo Mo5 1 0.1261 0.1864 0.5600 1
Mo Mo6 1 0.8749 0.8156 0.4345 1
Mo Mo7 1 0.8749 0.3096 0.9405 1
O O8 1 0.0822 0.6898 0.9079 1
O O9 1 0.0888 0.1841 0.4017 1
O O10 1 0.1847 0.2553 0.8376 1
O O11 1 0.1905 0.7661 0.3340 1
O O12 1 0.2818 0.3650 0.5399 1
O O13 1 0.2824 0.8659 0.0455 1
O O14 1 0.3209 0.4482 0.1413 1
O O15 1 0.3246 0.9534 0.6408 1
O O16 1 0.6662 0.0463 0.3548 1
O O17 1 0.6770 0.5449 0.8612 1
O O18 1 0.7089 0.1345 0.9660 1
O O19 1 0.7229 0.6335 0.4589 1
O O20 1 0.8062 0.7506 0.1619 1
O O21 1 0.8133 0.2431 0.6608 1
O O22 1 0.9173 0.8142 0.5918 1
O O23 1 0.9325 0.3052 0.0959 1
] | 3.982 | 0.006 | 0.6166 | 0.0101 |
MP | Sc2Pt2O7 | data_[Sc16Pt16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.9718]
_cell_length_b [9.9718]
_cell_length_c [9.9718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sc2Pt2O7]
_chemical_formula_sum '[Sc16 Pt16 O56]'
_cell_volume [991.5740]
_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
[
Sc Sc0 16 0.1250 0.1250 0.1250 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2753 1
O O3 8 0.0000 0.0000 0.0000 1
] | 1.784 | 0.0 | 0.4302 | 0.0 |
MP | NpP2H2CO8 | data_[Np4P8H8C4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
P 2.1900 1.0000 0.5500
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 [Pna2_1]
_cell_length_a [8.7429]
_cell_length_b [9.3846]
_cell_length_c [9.0543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NpP2H2CO8]
_chemical_formula_sum '[Np4 P8 H8 C4 O32]'
_cell_volume [742.8927]
_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
[
Np Np0 4 0.2370 0.4835 0.2283 1
P P1 4 0.1141 0.1015 0.0907 1
P P2 4 0.1629 0.6103 0.8509 1
H H3 4 0.1105 0.9727 0.3203 1
H H4 4 0.2433 0.4063 0.7038 1
C C5 4 0.2027 0.0045 0.2440 1
O O6 4 0.0046 0.6160 0.7692 1
O O7 4 0.0633 0.8949 0.6289 1
O O8 4 0.1008 0.6104 0.3140 1
O O9 4 0.1347 0.0149 0.9482 1
O O10 4 0.1398 0.5368 0.0006 1
O O11 4 0.1529 0.1460 0.6813 1
O O12 4 0.1696 0.2538 0.0766 1
O O13 4 0.2235 0.7627 0.8637 1
] | 0.12 | 0.376 | 0.074 | 0.2442 |
MP | BH4C4N5 | data_[B4H16C16N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [7.4174]
_cell_length_b [7.4174]
_cell_length_c [15.0066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [BH4C4N5]
_chemical_formula_sum '[B4 H16 C16 N20]'
_cell_volume [825.6207]
_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 0.0000 0.0000 0.5000 1
H H1 16 0.0660 0.4085 0.2093 1
C C2 16 0.0959 0.3525 0.8105 1
N N3 16 0.1627 0.7411 0.3959 1
N N4 4 0.0000 0.0000 0.0000 1
] | 6.353 | 0.329 | 0.7336 | 0.2227 |
MP | Cs2SnAs2Se9 | data_[Cs4Sn2As4Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4291]
_cell_length_b [18.1971]
_cell_length_c [7.9995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cs2SnAs2Se9]
_chemical_formula_sum '[Cs4 Sn2 As4 Se18]'
_cell_volume [978.3969]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0851 0.7917 0.5168 1
Cs Cs1 2 0.3077 0.5635 0.2422 1
Sn Sn2 2 0.3227 0.1679 0.1184 1
As As3 2 0.1909 0.3547 0.0640 1
As As4 2 0.3618 0.9536 0.1594 1
Se Se5 2 0.0274 0.7534 0.9943 1
Se Se6 2 0.1875 0.1061 0.7724 1
Se Se7 2 0.1993 0.0480 0.2438 1
Se Se8 2 0.2555 0.9785 0.8271 1
Se Se9 2 0.2920 0.4954 0.6896 1
Se Se10 2 0.2985 0.6184 0.7923 1
Se Se11 2 0.3755 0.3514 0.4124 1
Se Se12 2 0.3973 0.2237 0.4640 1
Se Se13 2 0.4328 0.2929 0.9899 1
] | 0.774 | 0.0 | 0.2705 | 0.0 |
MP | NaAl3Si3(HO6)2 | data_[Na4Al12Si12H8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1685]
_cell_length_b [8.9648]
_cell_length_c [19.3697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NaAl3Si3(HO6)2]
_chemical_formula_sum '[Na4 Al12 Si12 H8 O48]'
_cell_volume [895.0477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.1105 0.7500 1
Na Na1 2 0.5000 0.4165 0.2500 1
Al Al2 4 0.2489 0.0858 0.5013 1
Al Al3 4 0.2530 0.4156 0.5008 1
Al Al4 4 0.4526 0.2596 0.6426 1
Si Si5 4 0.0304 0.4295 0.8574 1
Si Si6 4 0.0629 0.2442 0.3589 1
Si Si7 4 0.4464 0.0714 0.1421 1
H H8 4 0.1327 0.1476 0.9298 1
H H9 4 0.3539 0.3400 0.0559 1
O O10 4 0.0402 0.4476 0.9426 1
O O11 4 0.0519 0.0602 0.9486 1
O O12 4 0.1106 0.2486 0.4429 1
O O13 4 0.1265 0.4081 0.3258 1
O O14 4 0.2175 0.2944 0.8350 1
O O15 4 0.2411 0.2021 0.1651 1
O O16 4 0.2614 0.1254 0.3252 1
O O17 4 0.2617 0.3989 0.6773 1
O O18 4 0.3715 0.0844 0.6773 1
O O19 4 0.3766 0.2505 0.5527 1
O O20 4 0.4478 0.4325 0.0508 1
O O21 4 0.4561 0.0581 0.0575 1
] | 4.694 | 0.015 | 0.6574 | 0.021 |
MP | BaPr2PdO5 | data_[Ba2Pr4Pd2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.8645]
_cell_length_b [6.8645]
_cell_length_c [5.9969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [BaPr2PdO5]
_chemical_formula_sum '[Ba2 Pr4 Pd2 O10]'
_cell_volume [282.5837]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Pr Pr1 4 0.1737 0.3263 0.5000 1
Pd Pd2 2 0.0000 0.5000 0.0000 1
O O3 8 0.1404 0.6404 0.2502 1
O O4 2 0.0000 0.0000 0.5000 1
] | 2.139 | 0.0 | 0.4701 | 0.0 |
MP | LiMn2P2HO8 | data_[Li2Mn4P4H2O16]
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 [P2_1]
_cell_length_a [5.0773]
_cell_length_b [8.7152]
_cell_length_c [7.7710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMn2P2HO8]
_chemical_formula_sum '[Li2 Mn4 P4 H2 O16]'
_cell_volume [331.9159]
_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 0.2419 0.4987 0.7552 1
Mn Mn1 2 0.1274 0.8376 0.5870 1
Mn Mn2 2 0.3644 0.1618 0.9243 1
P P3 2 0.1239 0.8646 0.9737 1
P P4 2 0.3854 0.1379 0.5235 1
H H5 2 0.2699 0.5135 0.2547 1
O O6 2 0.0029 0.4569 0.2062 1
O O7 2 0.0944 0.3366 0.9248 1
O O8 2 0.1573 0.0286 0.4267 1
O O9 2 0.2375 0.7132 0.9143 1
O O10 2 0.2637 0.2870 0.5785 1
O O11 2 0.3615 0.9645 0.0811 1
O O12 2 0.3951 0.6633 0.5760 1
O O13 2 0.4770 0.5552 0.2864 1
] | 3.624 | 0.037 | 0.5936 | 0.0429 |
MP | RbGd2CuS4 | data_[Rb4Gd8Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0225]
_cell_length_b [13.9123]
_cell_length_c [13.8611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbGd2CuS4]
_chemical_formula_sum '[Rb4 Gd8 Cu4 S16]'
_cell_volume [775.6940]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1066 0.2500 1
Gd Gd1 8 0.0000 0.3660 0.0613 1
Cu Cu2 4 0.0000 0.1655 0.7500 1
S S3 8 0.0000 0.2592 0.6096 1
S S4 4 0.0000 0.0000 0.0000 1
S S5 4 0.0000 0.4234 0.2500 1
] | 0.956 | 0.001 | 0.3068 | 0.0024 |
MP | RbLi2B3Sb2O9 | data_[Rb2Li4B6Sb4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
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 [P2/c]
_cell_length_a [6.3812]
_cell_length_b [5.6240]
_cell_length_c [13.1365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbLi2B3Sb2O9]
_chemical_formula_sum '[Rb2 Li4 B6 Sb4 O18]'
_cell_volume [471.0217]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.2151 0.7500 1
Li Li1 4 0.4859 0.1147 0.6443 1
B B2 4 0.1717 0.1621 0.4722 1
B B3 2 0.5000 0.3902 0.2500 1
Sb Sb4 4 0.2700 0.3679 0.0387 1
O O5 4 0.0222 0.2974 0.4142 1
O O6 4 0.2401 0.2478 0.5669 1
O O7 4 0.2530 0.0416 0.9332 1
O O8 4 0.3968 0.2443 0.1745 1
O O9 2 0.5000 0.3707 0.7500 1
] | 2.67 | 0.093 | 0.5208 | 0.0879 |
MP | NaY2F7 | data_[Na2Y4F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9073]
_cell_length_b [3.9856]
_cell_length_c [10.9100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaY2F7]
_chemical_formula_sum '[Na2 Y4 F14]'
_cell_volume [294.1741]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Y Y1 4 0.0865 0.5000 0.7074 1
F F2 4 0.0661 0.0000 0.2441 1
F F3 4 0.1423 0.5000 0.9076 1
F F4 4 0.2383 0.0000 0.6656 1
F F5 2 0.0000 0.5000 0.5000 1
] | 7.037 | 0.031 | 0.7596 | 0.0374 |
MP | Rb2NiH12(SO7)2 | data_[Rb4Ni2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3186]
_cell_length_b [12.5130]
_cell_length_c [9.1381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2NiH12(SO7)2]
_chemical_formula_sum '[Rb4 Ni2 H24 S4 O28]'
_cell_volume [696.2054]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3470 0.6491 0.1304 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0063 0.1850 0.1462 1
H H3 4 0.0741 0.0967 0.2745 1
H H4 4 0.0850 0.6275 0.7412 1
H H5 4 0.3157 0.1411 0.0277 1
H H6 4 0.3162 0.5937 0.7102 1
H H7 4 0.3317 0.0585 0.9010 1
S S8 4 0.2683 0.1415 0.5985 1
O O9 4 0.0256 0.6103 0.3287 1
O O10 4 0.0560 0.1779 0.6265 1
O O11 4 0.1610 0.6138 0.6609 1
O O12 4 0.2252 0.0765 0.4573 1
O O13 4 0.2953 0.0640 0.0000 1
O O14 4 0.3934 0.0741 0.7287 1
O O15 4 0.4056 0.2366 0.5863 1
] | 4.868 | 0.0 | 0.6664 | 0.0 |
MP | H3NO | data_[H12N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2516]
_cell_length_b [5.6246]
_cell_length_c [7.9248]
_cell_angle_alpha [87.6094]
_cell_angle_beta [87.7084]
_cell_angle_gamma [88.1247]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H3NO]
_chemical_formula_sum '[H12 N4 O4]'
_cell_volume [233.5800]
_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 1 0.0816 0.6905 0.4159 1
H H1 1 0.1871 0.3258 0.6648 1
H H2 1 0.3691 0.6790 0.1915 1
H H3 1 0.4092 0.2948 0.9170 1
H H4 1 0.5104 0.3512 0.8605 1
H H5 1 0.5716 0.8327 0.6206 1
H H6 1 0.5851 0.2438 0.3974 1
H H7 1 0.6410 0.7416 0.5677 1
H H8 1 0.7518 0.7912 0.9743 1
H H9 1 0.8301 0.2318 0.0823 1
H H10 1 0.9457 0.1720 0.1203 1
H H11 1 0.9942 0.6591 0.3479 1
N N12 1 0.0055 0.2741 0.6374 1
N N13 1 0.2148 0.8726 0.8200 1
N N14 1 0.2381 0.1810 0.3827 1
N N15 1 0.5520 0.6422 0.1467 1
O O16 1 0.0267 0.1936 0.4805 1
O O17 1 0.0698 0.7302 0.8725 1
O O18 1 0.4323 0.2684 0.4710 1
O O19 1 0.5838 0.8243 0.0291 1
] | 0.288 | 0.806 | 0.1406 | 0.3998 |
MP | Ba3(InP2)2 | data_[Ba12In8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.1451]
_cell_length_b [10.9812]
_cell_length_c [7.1769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3(InP2)2]
_chemical_formula_sum '[Ba12 In8 P16]'
_cell_volume [1114.7807]
_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 0.1236 0.1293 0.5449 1
Ba Ba1 4 0.0000 0.4017 0.2500 1
In In2 8 0.2035 0.3773 0.9155 1
P P3 8 0.1162 0.1747 0.0266 1
P P4 8 0.1578 0.4146 0.5685 1
] | 1.109 | 0.0 | 0.334 | 0.0 |
MP | Ca8Al9Fe3Si12(HO13)4 | data_[Ca8Al9Fe3Si12H4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.3458]
_cell_length_b [5.6989]
_cell_length_c [16.3014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca8Al9Fe3Si12(HO13)4]
_chemical_formula_sum '[Ca8 Al9 Fe3 Si12 H4 O52]'
_cell_volume [950.9049]
_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
[
Ca Ca0 1 0.0149 0.0000 0.5916 1
Ca Ca1 1 0.0459 0.5000 0.1977 1
Ca Ca2 1 0.4548 0.0000 0.3018 1
Ca Ca3 1 0.4851 0.5000 0.9083 1
Ca Ca4 1 0.5147 0.0000 0.0921 1
Ca Ca5 1 0.5451 0.5000 0.6978 1
Ca Ca6 1 0.9550 0.0000 0.8022 1
Ca Ca7 1 0.9851 0.5000 0.4082 1
Al Al8 2 0.0021 0.2506 0.0004 1
Al Al9 2 0.2500 0.2499 0.7501 1
Al Al10 2 0.4999 0.2500 0.4999 1
Al Al11 2 0.7496 0.2504 0.2498 1
Al Al12 1 0.2595 0.5000 0.0322 1
Fe Fe13 1 0.2421 0.0000 0.4648 1
Fe Fe14 1 0.7427 0.0000 0.9652 1
Fe Fe15 1 0.7579 0.5000 0.5350 1
Si Si16 1 0.0198 0.0000 0.2945 1
Si Si17 1 0.1938 0.0000 0.1452 1
Si Si18 1 0.2491 0.5000 0.5675 1
Si Si19 1 0.2509 0.0000 0.9340 1
Si Si20 1 0.3069 0.5000 0.3542 1
Si Si21 1 0.4767 0.5000 0.2027 1
Si Si22 1 0.5197 0.0000 0.7947 1
Si Si23 1 0.6932 0.0000 0.6456 1
Si Si24 1 0.7495 0.5000 0.0675 1
Si Si25 1 0.7508 0.0000 0.4324 1
Si Si26 1 0.8069 0.5000 0.8544 1
Si Si27 1 0.9803 0.5000 0.7053 1
H H28 1 0.1900 0.5000 0.8646 1
H H29 1 0.3102 0.0000 0.6357 1
H H30 1 0.6896 0.5000 0.3644 1
H H31 1 0.8103 0.0000 0.1356 1
O O32 2 0.0678 0.2630 0.7279 1
O O33 2 0.1394 0.2458 0.0961 1
O O34 2 0.1697 0.2688 0.5265 1
O O35 2 0.3260 0.2367 0.9755 1
O O36 2 0.3637 0.2562 0.4036 1
O O37 2 0.4323 0.2370 0.7722 1
O O38 2 0.5665 0.2651 0.2262 1
O O39 2 0.6363 0.2439 0.5965 1
O O40 2 0.6697 0.2691 0.0265 1
O O41 2 0.8302 0.2310 0.4735 1
O O42 2 0.8647 0.2572 0.9037 1
O O43 2 0.9322 0.2369 0.2722 1
O O44 1 0.0820 0.0000 0.3908 1
O O45 1 0.0929 0.0000 0.9478 1
O O46 1 0.0972 0.5000 0.9652 1
O O47 1 0.1358 0.0000 0.2348 1
O O48 1 0.1522 0.5000 0.3328 1
O O49 1 0.2376 0.0000 0.8309 1
O O50 1 0.2442 0.0000 0.6736 1
O O51 1 0.2559 0.5000 0.8266 1
O O52 1 0.2637 0.5000 0.6704 1
O O53 1 0.3484 0.0000 0.1676 1
O O54 1 0.3638 0.5000 0.2646 1
O O55 1 0.4067 0.5000 0.5522 1
O O56 1 0.4075 0.5000 0.1073 1
O O57 1 0.4109 0.0000 0.5387 1
O O58 1 0.5819 0.0000 0.8910 1
O O59 1 0.5891 0.5000 0.4614 1
O O60 1 0.5934 0.0000 0.4479 1
O O61 1 0.6361 0.0000 0.7354 1
O O62 1 0.6521 0.5000 0.8328 1
O O63 1 0.7357 0.0000 0.3294 1
O O64 1 0.7440 0.0000 0.1734 1
O O65 1 0.7557 0.5000 0.3265 1
O O66 1 0.7639 0.5000 0.1702 1
O O67 1 0.8479 0.0000 0.6673 1
O O68 1 0.8639 0.5000 0.7646 1
O O69 1 0.9070 0.5000 0.0518 1
O O70 1 0.9116 0.0000 0.0387 1
O O71 1 0.9180 0.5000 0.6091 1
] | 2.599 | 0.014 | 0.5145 | 0.0199 |
MP | HoP5O14 | data_[Ho4P20O56]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8074]
_cell_length_b [12.8069]
_cell_length_c [9.1426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoP5O14]
_chemical_formula_sum '[Ho4 P20 O56]'
_cell_volume [1031.2488]
_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 0.0207 0.2500 0.0564 1
P P1 8 0.0089 0.5818 0.2954 1
P P2 8 0.2430 0.5699 0.7725 1
P P3 4 0.0731 0.7500 0.5041 1
O O4 8 0.0090 0.6349 0.1521 1
O O5 8 0.0241 0.1533 0.5683 1
O O6 8 0.1151 0.5053 0.6811 1
O O7 8 0.1580 0.1203 0.1609 1
O O8 8 0.1629 0.5272 0.3434 1
O O9 8 0.1711 0.6291 0.8940 1
O O10 4 0.0377 0.7500 0.6624 1
O O11 4 0.2302 0.7500 0.4419 1
] | 5.681 | 0.009 | 0.7053 | 0.014 |
MP | K3P3H4O11 | data_[K24P24H32O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.6403]
_cell_length_b [11.3364]
_cell_length_c [26.9489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K3P3H4O11]
_chemical_formula_sum '[K24 P24 H32 O88]'
_cell_volume [2334.1362]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1341 0.5276 0.1245 1
K K1 8 0.2300 0.0175 0.7933 1
K K2 8 0.2332 0.5094 0.9645 1
P P3 8 0.0954 0.2488 0.2084 1
P P4 8 0.1099 0.2440 0.0401 1
P P5 8 0.1609 0.7221 0.3772 1
H H6 8 0.0371 0.1182 0.8760 1
H H7 8 0.0500 0.6976 0.2230 1
H H8 8 0.0675 0.7448 0.5267 1
H H9 8 0.1152 0.6723 0.6546 1
O O10 8 0.0216 0.6814 0.4197 1
O O11 8 0.0345 0.1956 0.9888 1
O O12 8 0.0541 0.6887 0.3266 1
O O13 8 0.0621 0.1212 0.7136 1
O O14 8 0.0630 0.1780 0.2588 1
O O15 8 0.0671 0.5963 0.6430 1
O O16 8 0.1030 0.1240 0.5440 1
O O17 8 0.1929 0.1341 0.3798 1
O O18 8 0.1962 0.6480 0.8795 1
O O19 8 0.2145 0.6829 0.0472 1
O O20 8 0.2260 0.7093 0.1897 1
] | 5.413 | 0.027 | 0.6931 | 0.0335 |
MP | Li8FeO5F | data_[Li16Fe2O10F2]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [5.6229]
_cell_length_b [5.6229]
_cell_length_c [10.9780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Li8FeO5F]
_chemical_formula_sum '[Li16 Fe2 O10 F2]'
_cell_volume [300.5905]
_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 6 0.0171 0.6234 0.1228 1
Li Li1 6 0.0285 0.3123 0.2763 1
Li Li2 2 0.3333 0.6667 0.4175 1
Li Li3 2 0.3333 0.6667 0.9277 1
Fe Fe4 2 0.0000 0.0000 0.4951 1
O O5 6 0.0017 0.6773 0.9501 1
O O6 2 0.0000 0.0000 0.1755 1
O O7 2 0.3333 0.6667 0.2149 1
F F8 2 0.3333 0.6667 0.7077 1
] | 2.995 | 0.029 | 0.5478 | 0.0354 |
MP | Tb3CuSiS7 | data_[Tb6Cu2Si2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.9449]
_cell_length_b [9.9449]
_cell_length_c [5.7055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Tb3CuSiS7]
_chemical_formula_sum '[Tb6 Cu2 Si2 S14]'
_cell_volume [488.6860]
_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 6 0.1253 0.3564 0.7481 1
Cu Cu1 2 0.0000 0.0000 0.2005 1
Si Si2 2 0.3333 0.6667 0.3367 1
S S3 6 0.0913 0.2568 0.2234 1
S S4 6 0.1079 0.5860 0.4866 1
S S5 2 0.3333 0.6667 0.9667 1
] | 1.733 | 0.0 | 0.424 | 0.0 |
MP | SrAlH5 | data_[Sr4Al4H20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.5080]
_cell_length_b [5.2000]
_cell_length_c [12.6790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SrAlH5]
_chemical_formula_sum '[Sr4 Al4 H20]'
_cell_volume [297.2160]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2140 0.8540 0.1580 1
Al Al1 4 0.1790 0.8670 0.4150 1
H H2 4 0.0180 0.1340 0.0040 1
H H3 4 0.0280 0.1090 0.4870 1
H H4 4 0.1240 0.3640 0.1710 1
H H5 4 0.1680 0.9130 0.8280 1
H H6 4 0.1950 0.3900 0.8430 1
] | 3.527 | 0.0 | 0.587 | 0.0 |
MP | Ba4NaB10Cl(O9F)2 | data_[Ba8Na2B20Cl2O36F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8236]
_cell_length_b [11.5775]
_cell_length_c [13.2454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba4NaB10Cl(O9F)2]
_chemical_formula_sum '[Ba8 Na2 B20 Cl2 O36 F4]'
_cell_volume [914.6987]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3023 0.5303 0.3038 1
Ba Ba1 4 0.3557 0.7042 0.0317 1
Na Na2 2 0.0000 0.0000 0.0000 1
B B3 4 0.0517 0.7013 0.6973 1
B B4 4 0.1637 0.2182 0.1975 1
B B5 4 0.2184 0.2272 0.0241 1
B B6 4 0.2565 0.5093 0.7572 1
B B7 4 0.4805 0.6918 0.7895 1
Cl Cl8 2 0.0000 0.0000 0.5000 1
O O9 4 0.0365 0.7493 0.7959 1
O O10 4 0.0564 0.5683 0.6997 1
O O11 4 0.0800 0.2001 0.0690 1
O O12 4 0.1544 0.2308 0.9095 1
O O13 4 0.2622 0.7412 0.7018 1
O O14 4 0.2725 0.1082 0.2613 1
O O15 4 0.3471 0.1967 0.7464 1
O O16 4 0.4460 0.2438 0.0997 1
O O17 4 0.4568 0.5680 0.8121 1
F F18 4 0.3382 0.5601 0.5218 1
] | 5.286 | 0.005 | 0.6871 | 0.0088 |
MP | Zn4Cu11(SnSe4)5 | data_[Zn8Cu22Sn10Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [12.8536]
_cell_length_b [12.8536]
_cell_length_c [11.5773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Zn4Cu11(SnSe4)5]
_chemical_formula_sum '[Zn8 Cu22 Sn10 Se40]'
_cell_volume [1912.7369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1001 0.3002 0.4998 1
Cu Cu1 8 0.0989 0.8000 0.2492 1
Cu Cu2 8 0.1006 0.8010 0.7507 1
Cu Cu3 2 0.0000 0.0000 0.0000 1
Cu Cu4 2 0.0000 0.5000 0.2500 1
Cu Cu5 2 0.0000 0.5000 0.7500 1
Sn Sn6 8 0.0994 0.2985 0.0018 1
Sn Sn7 2 0.0000 0.0000 0.5000 1
Se Se8 8 0.0439 0.6521 0.3648 1
Se Se9 8 0.0472 0.1417 0.1326 1
Se Se10 8 0.0518 0.1555 0.6356 1
Se Se11 8 0.0557 0.6482 0.8645 1
Se Se12 8 0.2447 0.2518 0.3646 1
] | 0.478 | 0.005 | 0.199 | 0.0088 |
MP | LiNiBO3 | data_[Li4Ni4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6971]
_cell_length_b [7.4384]
_cell_length_c [7.7144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNiBO3]
_chemical_formula_sum '[Li4 Ni4 B4 O12]'
_cell_volume [245.5222]
_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 0.4564 0.1282 0.3726 1
Ni Ni1 4 0.1591 0.5250 0.3975 1
B B2 4 0.2193 0.1542 0.5915 1
O O3 4 0.0770 0.1776 0.0267 1
O O4 4 0.2082 0.0417 0.4445 1
O O5 4 0.4085 0.1091 0.8266 1
] | 3.17 | 0.078 | 0.5614 | 0.0768 |
MP | TlInTe2 | data_[Tl4In4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.6985]
_cell_length_b [8.6985]
_cell_length_c [7.3317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlInTe2]
_chemical_formula_sum '[Tl4 In4 Te8]'
_cell_volume [554.7490]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.2500 1
In In1 4 0.0000 0.5000 0.2500 1
Te Te2 8 0.1791 0.3209 0.5000 1
] | 0.54 | 0.0 | 0.2156 | 0.0 |
MP | Ti4S3N2 | data_[Ti8S6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2860]
_cell_length_b [3.3936]
_cell_length_c [8.5218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4S3N2]
_chemical_formula_sum '[Ti8 S6 N4]'
_cell_volume [269.8015]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0598 0.5000 0.8535 1
Ti Ti1 4 0.2078 0.0000 0.3477 1
S S2 4 0.1896 0.0000 0.7889 1
S S3 2 0.0000 0.0000 0.0000 1
N N4 4 0.1247 0.5000 0.3852 1
] | 0.075 | 0.164 | 0.0516 | 0.1348 |
MP | Sr2V3O9 | data_[Sr8V12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.6643]
_cell_length_b [16.5014]
_cell_length_c [7.0692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sr2V3O9]
_chemical_formula_sum '[Sr8 V12 O36]'
_cell_volume [773.9767]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0009 0.8743 0.2501 1
Sr Sr1 4 0.4989 0.9511 0.2486 1
V V2 4 0.2210 0.2542 0.4714 1
V V3 4 0.4992 0.5790 0.2491 1
V V4 4 0.4998 0.1595 0.2501 1
O O5 4 0.1150 0.5974 0.4768 1
O O6 4 0.1401 0.1399 0.4887 1
O O7 4 0.1641 0.0187 0.2201 1
O O8 4 0.1665 0.2758 0.7199 1
O O9 4 0.3317 0.2249 0.2759 1
O O10 4 0.3359 0.4813 0.7802 1
O O11 4 0.3582 0.3612 0.5079 1
O O12 4 0.3854 0.0970 0.0243 1
O O13 4 0.4988 0.7866 0.2528 1
] | 1.774 | 0.015 | 0.429 | 0.021 |
MP | Na3NbOF6 | data_[Na12Nb4O4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7448]
_cell_length_b [5.8550]
_cell_length_c [17.1961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na3NbOF6]
_chemical_formula_sum '[Na12 Nb4 O4 F24]'
_cell_volume [578.4036]
_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 0.2179 0.4918 0.9957 1
Na Na1 4 0.2362 0.4679 0.2572 1
Na Na2 4 0.2372 0.9853 0.8752 1
Nb Nb3 4 0.2471 0.0097 0.6249 1
O O4 4 0.0136 0.3390 0.3882 1
F F5 4 0.0538 0.2453 0.5604 1
F F6 4 0.0806 0.2295 0.6996 1
F F7 4 0.0809 0.3386 0.8659 1
F F8 4 0.1258 0.3197 0.1234 1
F F9 4 0.1556 0.0775 0.2383 1
F F10 4 0.2290 0.8962 0.5110 1
] | 5.101 | 0.0 | 0.6781 | 0.0 |
MP | Tb2S3 | data_[Tb8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3203]
_cell_length_b [3.9125]
_cell_length_c [15.2447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tb2S3]
_chemical_formula_sum '[Tb8 S12]'
_cell_volume [436.6169]
_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 4 0.1419 0.2500 0.2042 1
Tb Tb1 4 0.2333 0.7500 0.4566 1
S S2 4 0.0090 0.2500 0.3914 1
S S3 4 0.1243 0.7500 0.0671 1
S S4 4 0.1487 0.2500 0.7815 1
] | 0.733 | 0.005 | 0.2616 | 0.0088 |
MP | P3RhW2O15 | data_[P48Rh16W32O240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [37.6907]
_cell_length_b [13.0176]
_cell_length_c [9.6294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P3RhW2O15]
_chemical_formula_sum '[P48 Rh16 W32 O240]'
_cell_volume [4617.8555]
_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
[
P P0 8 0.1144 0.4671 0.0894 1
P P1 8 0.1151 0.0255 0.5497 1
P P2 8 0.1332 0.2895 0.9163 1
P P3 8 0.1371 0.2286 0.4366 1
P P4 8 0.2460 0.1808 0.7629 1
P P5 4 0.0000 0.0714 0.2500 1
P P6 4 0.0000 0.4313 0.7500 1
Rh Rh7 8 0.0055 0.2511 0.0032 1
Rh Rh8 8 0.2449 0.0123 0.5027 1
W W9 8 0.0615 0.3757 0.3173 1
W W10 8 0.0618 0.1259 0.7853 1
W W11 8 0.1859 0.1371 0.1934 1
W W12 8 0.1907 0.3865 0.7015 1
O O13 8 0.0106 0.1306 0.3885 1
O O14 8 0.0161 0.3729 0.8862 1
O O15 8 0.0305 0.3348 0.4243 1
O O16 8 0.0325 0.4958 0.2353 1
O O17 8 0.0326 0.0018 0.7431 1
O O18 8 0.0328 0.2027 0.6536 1
O O19 8 0.0432 0.1667 0.9348 1
O O20 8 0.0445 0.3013 0.1604 1
O O21 8 0.0878 0.0712 0.6265 1
O O22 8 0.0893 0.4576 0.4952 1
O O23 8 0.0972 0.2621 0.3948 1
O O24 8 0.0985 0.0303 0.9126 1
O O25 8 0.1024 0.4405 0.2269 1
O O26 8 0.1030 0.2278 0.8192 1
O O27 8 0.1112 0.3621 0.0017 1
O O28 8 0.1389 0.1161 0.5043 1
O O29 8 0.1423 0.0432 0.1485 1
O O30 8 0.1529 0.3561 0.8278 1
O O31 8 0.1539 0.2223 0.3071 1
O O32 8 0.1545 0.5000 0.6201 1
O O33 8 0.1574 0.2963 0.5552 1
O O34 8 0.1581 0.2225 0.0223 1
O O35 8 0.2055 0.0657 0.3504 1
O O36 8 0.2097 0.0742 0.0743 1
O O37 8 0.2150 0.2582 0.7812 1
O O38 8 0.2156 0.4645 0.8422 1
O O39 8 0.2185 0.4075 0.5737 1
O O40 8 0.2193 0.2525 0.2371 1
O O41 8 0.2326 0.1331 0.6165 1
O O42 8 0.2432 0.3886 0.1090 1
] | 1.505 | 0.0 | 0.3943 | 0.0 |
MP | CsEuPO4 | data_[Cs4Eu4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Eu 1.2000 1.8500 1.1985
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9021]
_cell_length_b [5.7438]
_cell_length_c [10.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsEuPO4]
_chemical_formula_sum '[Cs4 Eu4 P4 O16]'
_cell_volume [466.5026]
_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 0.1354 0.7500 0.0869 1
Eu Eu1 4 0.0049 0.7500 0.6813 1
P P2 4 0.2085 0.7500 0.4174 1
O O3 8 0.2339 0.0253 0.8432 1
O O4 4 0.0118 0.7500 0.4293 1
O O5 4 0.2187 0.2500 0.0596 1
] | 1.028 | 0.056 | 0.3199 | 0.0594 |
MP | SnHC2O3 | data_[Sn8H8C16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0333]
_cell_length_b [7.9609]
_cell_length_c [8.4629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnHC2O3]
_chemical_formula_sum '[Sn8 H8 C16 O24]'
_cell_volume [743.7277]
_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
[
Sn Sn0 4 0.0000 0.2900 0.0000 1
Sn Sn1 4 0.1962 0.0000 0.8452 1
H H2 8 0.1148 0.1038 0.4605 1
C C3 8 0.1175 0.4074 0.4727 1
C C4 8 0.1837 0.4080 0.6782 1
O O5 8 0.0770 0.2923 0.3511 1
O O6 8 0.2263 0.3003 0.8077 1
O O7 4 0.1165 0.5000 0.0473 1
O O8 4 0.1506 0.0000 0.5385 1
] | 2.162 | 0.204 | 0.4725 | 0.1583 |
MP | Ni3OF5 | data_[Ni6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [4.6897]
_cell_length_b [5.6229]
_cell_length_c [7.7621]
_cell_angle_alpha [93.7537]
_cell_angle_beta [90.0048]
_cell_angle_gamma [90.0010]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ni3OF5]
_chemical_formula_sum '[Ni6 O2 F10]'
_cell_volume [204.2456]
_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
[
Ni Ni0 1 0.0058 0.6613 0.6648 1
Ni Ni1 1 0.0061 0.3312 0.3404 1
Ni Ni2 1 0.0087 0.0060 0.9954 1
Ni Ni3 1 0.4820 0.1717 0.6696 1
Ni Ni4 1 0.4967 0.4922 0.0003 1
Ni Ni5 1 0.5038 0.8349 0.3307 1
O O6 1 0.1946 0.3698 0.5672 1
O O7 1 0.3031 0.2039 0.8983 1
F F8 1 0.1958 0.0342 0.2325 1
F F9 1 0.1976 0.7016 0.8988 1
F F10 1 0.3026 0.5362 0.2324 1
F F11 1 0.3034 0.8685 0.5641 1
F F12 1 0.6931 0.1328 0.4380 1
F F13 1 0.6981 0.7978 0.0961 1
F F14 1 0.6994 0.4643 0.7681 1
F F15 1 0.8008 0.6314 0.4335 1
F F16 1 0.8021 0.9644 0.7640 1
F F17 1 0.8063 0.2977 0.1057 1
] | 0.782 | 0.071 | 0.2722 | 0.0714 |
MP | BaTiO3 | data_[Ba12Ti12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.8407]
_cell_length_b [10.0174]
_cell_length_c [14.1421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [BaTiO3]
_chemical_formula_sum '[Ba12 Ti12 O36]'
_cell_volume [827.4291]
_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 8 0.0153 0.3337 0.5962 1
Ba Ba1 4 0.0000 0.0004 0.2500 1
Ti Ti2 8 0.0262 0.3318 0.3458 1
Ti Ti3 4 0.0294 0.0000 0.5000 1
O O4 8 0.0009 0.1652 0.0803 1
O O5 8 0.2248 0.2565 0.2538 1
O O6 8 0.2448 0.0814 0.5807 1
O O7 8 0.2486 0.4160 0.4192 1
O O8 4 0.0000 0.4798 0.2500 1
] | 2.081 | 0.001 | 0.464 | 0.0024 |
MP | SrTi4(PO4)6 | data_[Sr3Ti12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.4799]
_cell_length_b [8.4799]
_cell_length_c [22.7759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SrTi4(PO4)6]
_chemical_formula_sum '[Sr3 Ti12 P18 O72]'
_cell_volume [1418.3815]
_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
[
Sr Sr0 3 0.0000 0.0000 0.0000 1
Ti Ti1 6 0.0000 0.0000 0.1497 1
Ti Ti2 6 0.0000 0.0000 0.3561 1
P P3 18 0.0032 0.7177 0.7482 1
O O4 18 0.0032 0.8207 0.0907 1
O O5 18 0.0163 0.1949 0.1946 1
O O6 18 0.0614 0.8482 0.4021 1
O O7 18 0.0670 0.8523 0.6964 1
] | 2.782 | 0.0 | 0.5304 | 0.0 |
MP | Tb3InS6 | data_[Tb12In4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [13.4708]
_cell_length_b [16.6584]
_cell_length_c [3.8776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Tb3InS6]
_chemical_formula_sum '[Tb12 In4 S24]'
_cell_volume [870.1356]
_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 4 0.0367 0.7769 0.2541 1
Tb Tb1 4 0.1909 0.3564 0.2529 1
Tb Tb2 4 0.2467 0.6101 0.2630 1
In In3 2 0.0000 0.0000 0.6048 1
In In4 2 0.0000 0.5000 0.7534 1
S S5 4 0.0208 0.6055 0.2540 1
S S6 4 0.1031 0.0931 0.2315 1
S S7 4 0.1076 0.8850 0.7519 1
S S8 4 0.1150 0.2563 0.7514 1
S S9 4 0.1789 0.7172 0.7588 1
S S10 4 0.1928 0.4808 0.7541 1
] | 1.021 | 0.004 | 0.3187 | 0.0073 |
MP | Dy4MgS7 | data_[Dy8Mg2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.6180]
_cell_length_b [3.8138]
_cell_length_c [11.5182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Dy4MgS7]
_chemical_formula_sum '[Dy8 Mg2 S14]'
_cell_volume [534.7333]
_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 0.0004 0.0000 0.0057 1
Dy Dy1 2 0.1931 0.5000 0.8013 1
Dy Dy2 2 0.3073 0.0000 0.2042 1
Dy Dy3 2 0.3864 0.5000 0.5679 1
Mg Mg4 2 0.1148 0.0000 0.4219 1
S S5 2 0.0048 0.5000 0.4974 1
S S6 2 0.0382 0.0000 0.7850 1
S S7 2 0.1614 0.5000 0.0507 1
S S8 2 0.2327 0.5000 0.3528 1
S S9 2 0.2570 0.0000 0.6404 1
S S10 2 0.3403 0.0000 0.9487 1
S S11 2 0.4637 0.5000 0.2239 1
] | 1.064 | 0.017 | 0.3263 | 0.0232 |
MP | Li3Bi2P5O18 | data_[Li6Bi4P10O36]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8484]
_cell_length_b [9.9160]
_cell_length_c [11.1916]
_cell_angle_alpha [95.4543]
_cell_angle_beta [92.5072]
_cell_angle_gamma [90.2856]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Bi2P5O18]
_chemical_formula_sum '[Li6 Bi4 P10 O36]'
_cell_volume [755.8117]
_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 0.1060 0.1786 0.6977 1
Li Li1 2 0.1720 0.8810 0.6532 1
Li Li2 2 0.3365 0.3602 0.8364 1
Bi Bi3 2 0.2370 0.3519 0.3931 1
Bi Bi4 2 0.3295 0.7674 0.9543 1
P P5 2 0.1537 0.5791 0.1885 1
P P6 2 0.1708 0.2883 0.0916 1
P P7 2 0.2250 0.0117 0.4031 1
P P8 2 0.2755 0.5782 0.6478 1
P P9 2 0.4754 0.0452 0.7939 1
O O10 2 0.0012 0.1968 0.0442 1
O O11 2 0.0237 0.3334 0.7993 1
O O12 2 0.0401 0.9876 0.3250 1
O O13 2 0.0728 0.4354 0.1210 1
O O14 2 0.0990 0.6787 0.6385 1
O O15 2 0.2132 0.4369 0.5801 1
O O16 2 0.2306 0.1604 0.4730 1
O O17 2 0.2442 0.5454 0.3140 1
O O18 2 0.2615 0.9190 0.5003 1
O O19 2 0.2638 0.2475 0.2127 1
O O20 2 0.3194 0.6282 0.1157 1
O O21 2 0.3313 0.5561 0.7777 1
O O22 2 0.3350 0.3006 0.0056 1
O O23 2 0.3351 0.9251 0.8089 1
O O24 2 0.3698 0.1705 0.7612 1
O O25 2 0.3756 0.9341 0.0980 1
O O26 2 0.4075 0.0133 0.3207 1
O O27 2 0.4421 0.6443 0.5811 1
] | 0.217 | 0.048 | 0.1148 | 0.0526 |
MP | WN2(OF4)2 | data_[W4N8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7724]
_cell_length_b [6.0082]
_cell_length_c [12.9847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [WN2(OF4)2]
_chemical_formula_sum '[W4 N8 O8 F32]'
_cell_volume [840.3980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 4 0.2481 0.2500 0.8771 1
N N1 4 0.0132 0.7500 0.7311 1
N N2 4 0.1179 0.7500 0.1015 1
O O3 4 0.0463 0.2500 0.1993 1
O O4 4 0.0589 0.2500 0.5059 1
F F5 8 0.1129 0.5423 0.3780 1
F F6 8 0.1280 0.0403 0.9278 1
F F7 8 0.2169 0.0539 0.7599 1
F F8 4 0.0516 0.7500 0.1897 1
F F9 4 0.2100 0.7500 0.5211 1
] | 0.216 | 0.565 | 0.1144 | 0.3203 |
MP | Ba2LiIn | data_[Ba4Li2In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.1240]
_cell_length_b [14.2354]
_cell_length_c [18.1113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2LiIn]
_chemical_formula_sum '[Ba4 Li2 In2]'
_cell_volume [3383.6622]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2649 0.0000 1
Li Li1 2 0.0000 0.0000 0.0000 1
In In2 2 0.0000 0.5000 0.0000 1
] | 0.023 | 1.416 | 0.0205 | 0.5508 |
MP | BaSr3I8 | data_[Ba2Sr6I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.1436]
_cell_length_b [8.1436]
_cell_length_c [16.3250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaSr3I8]
_chemical_formula_sum '[Ba2 Sr6 I16]'
_cell_volume [1082.6391]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Sr Sr1 4 0.0000 0.5000 0.2500 1
Sr Sr2 2 0.0000 0.0000 0.5000 1
I I3 16 0.2457 0.2457 0.3729 1
] | 3.231 | 0.036 | 0.5659 | 0.042 |
MP | Mn2As2O9 | data_[Mn8As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6840]
_cell_length_b [14.3345]
_cell_length_c [9.6120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2As2O9]
_chemical_formula_sum '[Mn8 As8 O36]'
_cell_volume [725.5823]
_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 0.1648 0.6110 0.9072 1
Mn Mn1 4 0.3189 0.2474 0.3646 1
As As2 4 0.1054 0.6858 0.5467 1
As As3 4 0.4008 0.0783 0.6595 1
O O4 4 0.0323 0.7060 0.6884 1
O O5 4 0.0337 0.5146 0.7687 1
O O6 4 0.1366 0.1581 0.1641 1
O O7 4 0.1981 0.1521 0.6613 1
O O8 4 0.2970 0.5827 0.6261 1
O O9 4 0.3009 0.7258 0.0690 1
O O10 4 0.3099 0.5337 0.1272 1
O O11 4 0.4642 0.1265 0.5258 1
O O12 4 0.4735 0.1734 0.0410 1
] | 0.482 | 0.201 | 0.2001 | 0.1566 |
MP | NaSb(PS3)2 | data_[Na4Sb4P8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4260]
_cell_length_b [7.4100]
_cell_length_c [11.9350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaSb(PS3)2]
_chemical_formula_sum '[Na4 Sb4 P8 S24]'
_cell_volume [955.6754]
_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 0.4031 0.1114 0.6204 1
Sb Sb1 4 0.1320 0.6607 0.3209 1
P P2 4 0.2440 0.6000 0.6653 1
P P3 4 0.2462 0.1216 0.2959 1
S S4 4 0.0642 0.6913 0.6100 1
S S5 4 0.1243 0.1935 0.6959 1
S S6 4 0.1772 0.5094 0.9152 1
S S7 4 0.3125 0.5058 0.5433 1
S S8 4 0.3421 0.6964 0.2756 1
S S9 4 0.4201 0.2100 0.3662 1
] | 2.076 | 0.001 | 0.4634 | 0.0024 |
MP | Sm2Te(Mo3O22)2 | data_[Sm2Te1Mo6O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1431]
_cell_length_b [10.0536]
_cell_length_c [11.0609]
_cell_angle_alpha [80.8167]
_cell_angle_beta [85.8954]
_cell_angle_gamma [68.8016]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm2Te(Mo3O22)2]
_chemical_formula_sum '[Sm2 Te1 Mo6 O44]'
_cell_volume [935.6798]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.2353 0.7869 0.6638 1
Te Te1 1 0.0000 0.5000 0.5000 1
Mo Mo2 2 0.0945 0.5925 0.2001 1
Mo Mo3 2 0.2246 0.1858 0.6694 1
Mo Mo4 2 0.3204 0.2698 0.3531 1
O O5 2 0.0004 0.2358 0.1693 1
O O6 2 0.0174 0.2227 0.7387 1
O O7 2 0.0230 0.1044 0.1878 1
O O8 2 0.0243 0.3875 0.9209 1
O O9 2 0.0478 0.7577 0.5772 1
O O10 2 0.0664 0.2857 0.4640 1
O O11 2 0.1160 0.4215 0.6509 1
O O12 2 0.1838 0.9979 0.9822 1
O O13 2 0.1838 0.5009 0.4043 1
O O14 2 0.1870 0.3764 0.2223 1
O O15 2 0.2226 0.8780 0.9497 1
O O16 2 0.2397 0.0064 0.6417 1
O O17 2 0.2572 0.6284 0.1372 1
O O18 2 0.3090 0.7908 0.4331 1
O O19 2 0.3186 0.4992 0.8816 1
O O20 2 0.3203 0.5259 0.7590 1
O O21 2 0.3416 0.1590 0.7911 1
O O22 2 0.3442 0.0997 0.3263 1
O O23 2 0.3469 0.2296 0.5303 1
O O24 2 0.3717 0.6899 0.3740 1
O O25 2 0.3837 0.3708 0.9292 1
O O26 2 0.4954 0.7054 0.6907 1
] | 0.316 | 0.511 | 0.1501 | 0.3 |
MP | Rb4Ti2P6Se25 | data_[Rb32Ti16P48Se200]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [36.7517]
_cell_length_b [38.3842]
_cell_length_c [7.0338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Rb4Ti2P6Se25]
_chemical_formula_sum '[Rb32 Ti16 P48 Se200]'
_cell_volume [9922.4441]
_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 16 0.0569 0.3554 0.6700 1
Rb Rb1 16 0.0732 0.0736 0.9337 1
Ti Ti2 16 0.1239 0.2184 0.3123 1
P P3 16 0.0355 0.4652 0.5916 1
P P4 16 0.0743 0.2879 0.1799 1
P P5 16 0.0826 0.1439 0.4518 1
Se Se6 16 0.0023 0.4310 0.7576 1
Se Se7 16 0.0180 0.2724 0.0565 1
Se Se8 16 0.0191 0.1937 0.7575 1
Se Se9 16 0.0270 0.1392 0.6053 1
Se Se10 16 0.0726 0.4411 0.3749 1
Se Se11 16 0.0755 0.4982 0.7529 1
Se Se12 16 0.0787 0.1732 0.1779 1
Se Se13 16 0.0808 0.2638 0.4671 1
Se Se14 16 0.0814 0.3435 0.1694 1
Se Se15 16 0.0957 0.0893 0.4335 1
Se Se16 16 0.1115 0.2545 0.0063 1
Se Se17 16 0.1203 0.1794 0.6081 1
Se Se18 8 0.0000 0.0000 0.8921 1
] | 1.19 | 0.0 | 0.3474 | 0.0 |
MP | Mn(SbO3)4 | data_[Mn1Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0828]
_cell_length_b [5.5035]
_cell_length_c [7.5511]
_cell_angle_alpha [95.2634]
_cell_angle_beta [90.7327]
_cell_angle_gamma [90.8569]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn(SbO3)4]
_chemical_formula_sum '[Mn1 Sb4 O12]'
_cell_volume [210.2927]
_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
[
Mn Mn0 1 0.0010 0.6028 0.7089 1
Sb Sb1 1 0.0011 0.9893 0.0290 1
Sb Sb2 1 0.4960 0.4612 0.4941 1
Sb Sb3 1 0.5082 0.4659 0.0188 1
Sb Sb4 1 0.9888 0.9959 0.4977 1
O O5 1 0.1543 0.9813 0.2708 1
O O6 1 0.1722 0.3066 0.5995 1
O O7 1 0.1751 0.6526 0.9342 1
O O8 1 0.2858 0.7628 0.5941 1
O O9 1 0.3143 0.1590 0.9412 1
O O10 1 0.3549 0.4887 0.2603 1
O O11 1 0.6529 0.1378 0.4452 1
O O12 1 0.6614 0.4610 0.7532 1
O O13 1 0.6869 0.7870 0.0782 1
O O14 1 0.8245 0.2962 0.0838 1
O O15 1 0.8375 0.6432 0.4760 1
O O16 1 0.8852 0.9272 0.7556 1
] | 1.096 | 0.038 | 0.3318 | 0.0438 |
MP | La4Se3O4 | data_[La8Se6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.5580]
_cell_length_b [4.1181]
_cell_length_c [13.3081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [La4Se3O4]
_chemical_formula_sum '[La8 Se6 O8]'
_cell_volume [469.0171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2382 0.0000 0.6849 1
La La1 2 0.0000 0.0000 0.0018 1
La La2 2 0.5000 0.0000 0.0164 1
Se Se3 4 0.3511 0.0000 0.3570 1
Se Se4 2 0.0000 0.0000 0.3142 1
O O5 4 0.2444 0.0000 0.0902 1
O O6 2 0.0000 0.0000 0.5884 1
O O7 2 0.5000 0.0000 0.6138 1
] | 1.326 | 0.0 | 0.3686 | 0.0 |
MP | Re3PbS6 | data_[Re24Pb8S48]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.2671]
_cell_length_b [9.6527]
_cell_length_c [11.8778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Re3PbS6]
_chemical_formula_sum '[Re24 Pb8 S48]'
_cell_volume [1864.7613]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.1577 0.1441 0.4726 1
Re Re1 4 0.2042 0.3971 0.4200 1
Re Re2 4 0.2047 0.3173 0.6333 1
Re Re3 4 0.2968 0.1810 0.3691 1
Re Re4 4 0.2977 0.1027 0.5844 1
Re Re5 4 0.3442 0.3543 0.5305 1
Pb Pb6 4 0.1211 0.2335 0.0004 1
Pb Pb7 4 0.4874 0.2564 0.2240 1
S S8 4 0.0333 0.0076 0.4254 1
S S9 4 0.0773 0.3470 0.5206 1
S S10 4 0.1399 0.4038 0.8110 1
S S11 4 0.1645 0.2271 0.2811 1
S S12 4 0.1649 0.0801 0.6691 1
S S13 4 0.2520 0.4571 0.0759 1
S S14 4 0.2521 0.0474 0.9319 1
S S15 4 0.3366 0.2739 0.7231 1
S S16 4 0.3374 0.4180 0.3348 1
S S17 4 0.3563 0.0935 0.1942 1
S S18 4 0.4237 0.1514 0.4820 1
S S19 4 0.4702 0.4818 0.5778 1
] | 1.179 | 0.035 | 0.3457 | 0.0411 |
MP | NiTeO4 | data_[Ni4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.1158]
_cell_length_b [6.1599]
_cell_length_c [8.6396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NiTeO4]
_chemical_formula_sum '[Ni4 Te4 O16]'
_cell_volume [325.4813]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.0237 0.2196 1
O O3 8 0.2191 0.2500 0.0016 1
] | 0.315 | 0.122 | 0.1498 | 0.108 |
MP | Th2N7OF15 | data_[Th8N28O4F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [13.2436]
_cell_length_b [13.2436]
_cell_length_c [13.2436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Th2N7OF15]
_chemical_formula_sum '[Th8 N28 O4 F60]'
_cell_volume [2322.8424]
_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
[
Th Th0 4 0.1614 0.6614 0.8386 1
Th Th1 4 0.1772 0.1772 0.1772 1
N N2 12 0.0473 0.4492 0.4253 1
N N3 12 0.0821 0.2836 0.8477 1
N N4 4 0.0094 0.9906 0.4906 1
O O5 4 0.0353 0.4647 0.5353 1
F F6 12 0.0001 0.1557 0.6799 1
F F7 12 0.0215 0.2143 0.1514 1
F F8 12 0.0574 0.5784 0.1901 1
F F9 12 0.0772 0.8851 0.8702 1
F F10 12 0.1485 0.7806 0.7026 1
] | 0.002 | 0.837 | 0.0029 | 0.409 |
MP | LaMgI5 | data_[La4Mg4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.8120]
_cell_length_b [15.4037]
_cell_length_c [11.9424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1042]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LaMgI5]
_chemical_formula_sum '[La4 Mg4 I20]'
_cell_volume [1619.9391]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0129 0.6053 0.4104 1
La La1 2 0.4949 0.2108 0.8902 1
Mg Mg2 2 0.0309 0.1583 0.9449 1
Mg Mg3 2 0.4779 0.5455 0.4022 1
I I4 2 0.0067 0.7379 0.5904 1
I I5 2 0.0188 0.5057 0.1678 1
I I6 2 0.1474 0.2524 0.7609 1
I I7 2 0.2238 0.6954 0.9373 1
I I8 2 0.2489 0.4702 0.5173 1
I I9 2 0.2596 0.0063 0.4775 1
I I10 2 0.2704 0.1921 0.0926 1
I I11 2 0.3467 0.7106 0.3598 1
I I12 2 0.4619 0.9010 0.1350 1
I I13 2 0.4781 0.0069 0.8171 1
] | 2.618 | 0.092 | 0.5162 | 0.0871 |
MP | Pr2Sb3Pd | data_[Pr2Sb3Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.8315]
_cell_length_b [9.8315]
_cell_length_c [34.1326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr2Sb3Pd]
_chemical_formula_sum '[Pr2 Sb3 Pd1]'
_cell_volume [3299.2190]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.5000 0.5000 0.2639 1
Sb Sb1 2 0.5000 0.5000 0.3436 1
Sb Sb2 1 0.5000 0.5000 0.5000 1
Pd Pd3 1 0.5000 0.5000 0.0000 1
] | 0.093 | 3.342 | 0.0609 | 0.828 |
MP | MnCO3 | data_[Mn4C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.5500]
_cell_length_b [4.9624]
_cell_length_c [5.6217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9888]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [MnCO3]
_chemical_formula_sum '[Mn4 C4 O12]'
_cell_volume [224.1503]
_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 0.2165 0.2939 0.9939 1
C C1 4 0.0207 0.1944 0.3745 1
O O2 4 0.0375 0.4104 0.5089 1
O O3 4 0.1441 0.1012 0.3113 1
O O4 4 0.3812 0.4337 0.8089 1
] | 3.449 | 0.081 | 0.5816 | 0.079 |
MP | Mg9Al8Fe3(SiO4)12 | data_[Mg18Al16Fe6Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
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 [C2]
_cell_length_a [16.3900]
_cell_length_b [11.5935]
_cell_length_c [11.5744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mg9Al8Fe3(SiO4)12]
_chemical_formula_sum '[Mg18 Al16 Fe6 Si24 O96]'
_cell_volume [1558.4665]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1249 0.7499 0.3748 1
Mg Mg1 4 0.2496 0.0004 0.1245 1
Mg Mg2 4 0.2500 0.5001 0.3751 1
Mg Mg3 2 0.0000 0.3749 0.5000 1
Mg Mg4 2 0.0000 0.6253 0.0000 1
Mg Mg5 2 0.0000 0.8747 0.5000 1
Al Al6 4 0.0001 0.5004 0.2504 1
Al Al7 4 0.0002 0.9996 0.2503 1
Al Al8 4 0.2494 0.7500 0.7492 1
Al Al9 4 0.2498 0.7501 0.2499 1
Fe Fe10 4 0.1250 0.2499 0.8750 1
Fe Fe11 2 0.0000 0.1251 0.0000 1
Si Si12 4 0.1237 0.7500 0.8737 1
Si Si13 4 0.1265 0.2502 0.3768 1
Si Si14 4 0.2497 0.4997 0.6245 1
Si Si15 4 0.2500 1.0000 0.8744 1
Si Si16 2 0.0000 0.1243 0.5000 1
Si Si17 2 0.0000 0.3767 0.0000 1
Si Si18 2 0.0000 0.6251 0.5000 1
Si Si19 2 0.0000 0.8739 0.0000 1
O O20 4 0.0321 0.6533 0.8322 1
O O21 4 0.0322 0.8466 0.7318 1
O O22 4 0.0351 0.3474 0.3356 1
O O23 4 0.0353 0.1525 0.2358 1
O O24 4 0.0496 0.5326 0.6463 1
O O25 4 0.0499 0.4681 0.1468 1
O O26 4 0.0499 0.0325 0.4532 1
O O27 4 0.0503 0.9652 0.9530 1
O O28 4 0.0964 0.7172 0.5461 1
O O29 4 0.0966 0.7822 0.1469 1
O O30 4 0.0969 0.2169 0.6457 1
O O31 4 0.0976 0.2853 0.0481 1
O O32 4 0.1529 0.0489 0.8699 1
O O33 4 0.1532 0.4515 0.9360 1
O O34 4 0.1534 0.5499 0.4360 1
O O35 4 0.1535 0.9498 0.3706 1
O O36 4 0.2000 0.9033 0.7326 1
O O37 4 0.2002 0.5967 0.1677 1
O O38 4 0.2003 0.4032 0.6678 1
O O39 4 0.2014 0.0969 0.2341 1
O O40 4 0.2149 0.6993 0.8675 1
O O41 4 0.2152 0.8002 0.0623 1
O O42 4 0.2178 0.3002 0.3710 1
O O43 4 0.2182 0.2001 0.5649 1
] | 4.186 | 0.037 | 0.6289 | 0.0429 |
MP | RbPHO3F | data_[Rb8P8H8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
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 [P2_1/c]
_cell_length_a [7.6311]
_cell_length_b [15.8646]
_cell_length_c [9.2845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbPHO3F]
_chemical_formula_sum '[Rb8 P8 H8 O24 F8]'
_cell_volume [899.1629]
_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 4 0.0189 0.5474 0.7758 1
Rb Rb1 4 0.3193 0.7045 0.2524 1
P P2 4 0.1295 0.2030 0.2217 1
P P3 4 0.4872 0.5315 0.7319 1
H H4 4 0.2052 0.1002 0.1054 1
H H5 4 0.3624 0.1175 0.5332 1
O O6 4 0.0474 0.7315 0.8639 1
O O7 4 0.1365 0.1374 0.3434 1
O O8 4 0.1539 0.1627 0.0784 1
O O9 4 0.2635 0.0089 0.1205 1
O O10 4 0.3095 0.5213 0.1615 1
O O11 4 0.4864 0.6052 0.8478 1
F F12 4 0.3614 0.2475 0.8488 1
F F13 4 0.4980 0.5832 0.5875 1
] | 5.378 | 0.0 | 0.6914 | 0.0 |
MP | Cs2KErCl6 | data_[Cs8K4Er4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3032]
_cell_length_b [11.3032]
_cell_length_c [11.3032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KErCl6]
_chemical_formula_sum '[Cs8 K4 Er4 Cl24]'
_cell_volume [1444.1270]
_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
K K1 4 0.0000 0.0000 0.5000 1
Er Er2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2316 1
] | 5.223 | 0.0 | 0.6841 | 0.0 |
MP | CaMoO3 | data_[Ca4Mo4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7034]
_cell_length_b [7.9867]
_cell_length_c [5.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaMoO3]
_chemical_formula_sum '[Ca4 Mo4 O12]'
_cell_volume [251.7038]
_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 0.0474 0.7500 0.5094 1
Mo Mo1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2043 0.0536 0.3070 1
O O3 4 0.0431 0.2500 0.9006 1
] | 1.132 | 0.006 | 0.3379 | 0.0101 |
MP | SrBrCl | data_[Sr4Br4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7322]
_cell_length_b [4.8346]
_cell_length_c [10.0732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrBrCl]
_chemical_formula_sum '[Sr4 Br4 Cl4]'
_cell_volume [376.5614]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2267 0.2500 0.4182 1
Br Br1 4 0.1363 0.2500 0.1038 1
Cl Cl2 4 0.0155 0.7500 0.3587 1
] | 4.734 | 0.037 | 0.6595 | 0.0429 |
MP | Li2TiCr3O8 | data_[Li4Ti2Cr6O16]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2411]
_cell_length_b [5.9816]
_cell_length_c [5.9199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2TiCr3O8]
_chemical_formula_sum '[Li4 Ti2 Cr6 O16]'
_cell_volume [296.8997]
_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 0.1274 0.0000 0.8745 1
Ti Ti1 2 0.0000 0.5000 0.0000 1
Cr Cr2 4 0.2500 0.2500 0.5000 1
Cr Cr3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0086 0.2770 0.2577 1
O O5 4 0.2282 0.5000 0.7070 1
O O6 4 0.2337 0.5000 0.2555 1
] | 0.833 | 0.015 | 0.2828 | 0.021 |
MP | P4N6O | data_[P8N12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.1627]
_cell_length_b [6.9074]
_cell_length_c [6.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [P4N6O]
_chemical_formula_sum '[P8 N12 O2]'
_cell_volume [292.7817]
_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
[
P P0 4 0.0000 0.5000 0.1862 1
P P1 4 0.2058 0.8603 0.0000 1
N N2 8 0.1758 0.3802 0.2987 1
N N3 4 0.1018 0.6372 0.0000 1
O O4 2 0.0000 0.0000 0.0000 1
] | 4.356 | 0.0 | 0.6388 | 0.0 |
MP | SrMg30MnO32 | data_[Sr1Mg30Mn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6151]
_cell_length_b [8.6151]
_cell_length_c [8.6136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMg30MnO32]
_chemical_formula_sum '[Sr1 Mg30 Mn1 O32]'
_cell_volume [639.3073]
_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 0.5000 0.5000 0.0000 1
Mg Mg1 8 0.0000 0.2508 0.2511 1
Mg Mg2 8 0.2450 0.5000 0.2549 1
Mg Mg3 4 0.2461 0.2461 0.0000 1
Mg Mg4 4 0.2498 0.2498 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Mn Mn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2502 0.2502 0.2493 1
O O11 4 0.0000 0.2503 0.5000 1
O O12 4 0.0000 0.2528 0.0000 1
O O13 4 0.0000 0.5000 0.2543 1
O O14 4 0.2306 0.5000 0.0000 1
O O15 4 0.2465 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2566 1
O O17 2 0.5000 0.5000 0.2700 1
] | 2.827 | 0.042 | 0.5342 | 0.0474 |
MP | Ba5P3O12F | data_[Ba10P6O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3152]
_cell_length_b [10.3152]
_cell_length_c [7.8378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Ba5P3O12F]
_chemical_formula_sum '[Ba10 P6 O24 F2]'
_cell_volume [722.2484]
_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 6 0.0183 0.7596 0.2500 1
Ba Ba1 2 0.3333 0.6667 0.5011 1
Ba Ba2 2 0.3333 0.6667 0.9989 1
P P3 6 0.0323 0.6305 0.7499 1
O O4 6 0.0789 0.7325 0.9113 1
O O5 6 0.0792 0.7322 0.5885 1
O O6 6 0.1177 0.5410 0.7501 1
O O7 6 0.1402 0.4809 0.2500 1
F F8 2 0.0000 0.0000 0.2194 1
] | 5.064 | 0.0 | 0.6763 | 0.0 |
MP | CaB3H5O8 | data_[Ca4B12H20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.1412]
_cell_length_b [11.3106]
_cell_length_c [8.8213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaB3H5O8]
_chemical_formula_sum '[Ca4 B12 H20 O32]'
_cell_volume [575.3368]
_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 2 0.2570 0.2878 0.6160 1
Ca Ca1 2 0.2595 0.2058 0.1136 1
B B2 2 0.1645 0.8313 0.7880 1
B B3 2 0.1659 0.6719 0.2876 1
B B4 2 0.3136 0.7937 0.0844 1
B B5 2 0.3162 0.7149 0.5829 1
B B6 2 0.4968 0.5502 0.4708 1
B B7 2 0.4986 0.9510 0.9692 1
H H8 2 0.0206 0.0090 0.2241 1
H H9 2 0.0399 0.0219 0.4563 1
H H10 2 0.0426 0.4820 0.9572 1
H H11 2 0.1338 0.0814 0.8285 1
H H12 2 0.1374 0.4176 0.3306 1
H H13 2 0.2321 0.5295 0.6544 1
H H14 2 0.3004 0.0241 0.6731 1
H H15 2 0.3042 0.4732 0.1774 1
H H16 2 0.3252 0.6023 0.9269 1
H H17 2 0.3444 0.9112 0.3814 1
O O18 2 0.0694 0.1624 0.8294 1
O O19 2 0.0697 0.3379 0.3316 1
O O20 2 0.0805 0.0212 0.1339 1
O O21 2 0.0912 0.4822 0.6320 1
O O22 2 0.1426 0.7318 0.4368 1
O O23 2 0.1429 0.7721 0.9377 1
O O24 2 0.2739 0.9473 0.8338 1
O O25 2 0.2773 0.5561 0.3342 1
O O26 2 0.2950 0.0738 0.5775 1
O O27 2 0.3017 0.4225 0.0841 1
O O28 2 0.3158 0.7493 0.2301 1
O O29 2 0.3160 0.7551 0.7292 1
O O30 2 0.4826 0.5710 0.9616 1
O O31 2 0.4915 0.3589 0.9063 1
O O32 2 0.4929 0.1444 0.4065 1
O O33 2 0.4953 0.9310 0.4602 1
] | 5.7 | 0.01 | 0.7061 | 0.0152 |
MP | K3P11 | data_[K12P44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.7384]
_cell_length_b [13.9198]
_cell_length_c [10.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K3P11]
_chemical_formula_sum '[K12 P44]'
_cell_volume [1624.6601]
_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 0.2341 0.0069 0.9301 1
K K1 4 0.0000 0.2801 0.7500 1
P P2 8 0.0110 0.1540 0.4864 1
P P3 8 0.0810 0.3718 0.1234 1
P P4 8 0.0820 0.1242 0.1873 1
P P5 8 0.0891 0.2908 0.4302 1
P P6 8 0.1772 0.2626 0.2442 1
P P7 4 0.0000 0.4759 0.2500 1
] | 1.967 | 0.0 | 0.4515 | 0.0 |
MP | Li2Fe2P2O8F | data_[Li8Fe8P8O32F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1110]
_cell_length_b [13.1391]
_cell_length_c [10.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Fe2P2O8F]
_chemical_formula_sum '[Li8 Fe8 P8 O32 F4]'
_cell_volume [735.2535]
_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 0.2174 0.2508 0.8313 1
Fe Fe1 8 0.1850 0.0110 0.3376 1
P P2 8 0.1837 0.3744 0.0918 1
O O3 8 0.1158 0.3840 0.3800 1
O O4 8 0.1865 0.2181 0.6471 1
O O5 8 0.1954 0.0245 0.6496 1
O O6 8 0.2237 0.3799 0.9514 1
F F7 4 0.0000 0.1321 0.2500 1
] | 0.671 | 0.104 | 0.2477 | 0.0957 |
MP | Li3Mn2CoO6 | data_[Li6Mn4Co2O12]
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
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 [2.9790]
_cell_length_b [6.5507]
_cell_length_c [12.1320]
_cell_angle_alpha [102.4122]
_cell_angle_beta [93.2628]
_cell_angle_gamma [102.5345]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn2CoO6]
_chemical_formula_sum '[Li6 Mn4 Co2 O12]'
_cell_volume [224.3674]
_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 0.1481 0.3315 0.4310 1
Li Li1 2 0.1571 0.3206 0.9096 1
Li Li2 2 0.4973 0.9890 0.7440 1
Mn Mn3 2 0.1594 0.3245 0.6656 1
Mn Mn4 2 0.1910 0.3375 0.1626 1
Co Co5 1 0.5000 0.0000 0.0000 1
Co Co6 1 0.5000 0.0000 0.5000 1
O O7 2 0.0114 0.0115 0.6263 1
O O8 2 0.0360 0.0302 0.1225 1
O O9 2 0.2834 0.6525 0.7281 1
O O10 2 0.3004 0.6592 0.4482 1
O O11 2 0.3297 0.6576 0.9437 1
O O12 2 0.3707 0.6526 0.2068 1
] | 0.109 | 0.063 | 0.0688 | 0.0651 |
MP | Li4Si4Bi2O13 | data_[Li16Si16Bi8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.6598]
_cell_length_b [5.2452]
_cell_length_c [15.1373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li4Si4Bi2O13]
_chemical_formula_sum '[Li16 Si16 Bi8 O52]'
_cell_volume [1163.9623]
_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 0.0249 0.1492 0.7786 1
Li Li1 4 0.0967 0.6561 0.0946 1
Li Li2 4 0.1441 0.6489 0.8836 1
Li Li3 4 0.2247 0.1987 0.1609 1
Si Si4 4 0.0309 0.1679 0.0017 1
Si Si5 4 0.0540 0.6593 0.6774 1
Si Si6 4 0.1964 0.8539 0.2766 1
Si Si7 4 0.2233 0.1792 0.9496 1
Bi Bi8 4 0.0827 0.3560 0.3682 1
Bi Bi9 4 0.1673 0.1650 0.5829 1
O O10 4 0.0328 0.4246 0.9410 1
O O11 4 0.0341 0.2498 0.1096 1
O O12 4 0.0417 0.7766 0.7773 1
O O13 4 0.0479 0.0449 0.4881 1
O O14 4 0.0480 0.3479 0.6751 1
O O15 4 0.0979 0.7521 0.3125 1
O O16 4 0.1291 0.0122 0.9776 1
O O17 4 0.1502 0.7644 0.6373 1
O O18 4 0.1919 0.4895 0.4696 1
O O19 4 0.2048 0.7764 0.1713 1
O O20 4 0.2056 0.1639 0.2847 1
O O21 4 0.2187 0.2367 0.8408 1
O O22 4 0.2187 0.4478 0.0039 1
] | 3.916 | 0.083 | 0.6125 | 0.0805 |
MP | Rb2Bi4Se7 | data_[Rb4Bi8Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.2324]
_cell_length_b [4.2608]
_cell_length_c [15.3798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Rb2Bi4Se7]
_chemical_formula_sum '[Rb4 Bi8 Se14]'
_cell_volume [866.0869]
_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 0.1815 0.2500 0.6296 1
Rb Rb1 2 0.4343 0.7500 0.8128 1
Bi Bi2 2 0.0584 0.7500 0.8761 1
Bi Bi3 2 0.1644 0.7500 0.2788 1
Bi Bi4 2 0.2721 0.2500 0.0485 1
Bi Bi5 2 0.3900 0.2500 0.4312 1
Se Se6 2 0.0053 0.2500 0.3021 1
Se Se7 2 0.0952 0.7500 0.0848 1
Se Se8 2 0.2124 0.2500 0.8584 1
Se Se9 2 0.2379 0.7500 0.4595 1
Se Se10 2 0.3084 0.2500 0.2414 1
Se Se11 2 0.4099 0.7500 0.0357 1
Se Se12 2 0.4593 0.2500 0.6116 1
] | 0.728 | 0.0 | 0.2605 | 0.0 |
MP | CsBrF4 | data_[Cs4Br4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.8687]
_cell_length_b [6.9831]
_cell_length_c [12.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CsBrF4]
_chemical_formula_sum '[Cs4 Br4 F16]'
_cell_volume [510.0139]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.2820 1
Br Br1 2 0.0000 0.5000 0.0000 1
Br Br2 2 0.0000 0.5000 0.5000 1
F F3 8 0.0000 0.3071 0.1118 1
F F4 4 0.0000 0.2233 0.5000 1
F F5 4 0.0000 0.5000 0.3438 1
] | 3.284 | 0.0 | 0.5698 | 0.0 |
MP | Rb2O | data_[Rb6O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [7.3928]
_cell_length_b [7.3928]
_cell_length_c [6.6122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Rb2O]
_chemical_formula_sum '[Rb6 O3]'
_cell_volume [312.9635]
_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
[
Rb Rb0 3 0.0014 0.3259 0.4566 1
Rb Rb1 3 0.3403 0.3396 0.8552 1
O O2 1 0.0000 0.0000 0.6775 1
O O3 1 0.3333 0.6667 0.6487 1
O O4 1 0.6667 0.3333 0.6397 1
] | 0.192 | 0.003 | 0.105 | 0.0058 |
MP | Sr3P4 | data_[Sr24P32]
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
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [14.3733]
_cell_length_b [17.4705]
_cell_length_c [5.8710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Sr3P4]
_chemical_formula_sum '[Sr24 P32]'
_cell_volume [1474.2716]
_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
[
Sr Sr0 16 0.0017 0.1682 0.2530 1
Sr Sr1 8 0.0000 0.0000 0.7442 1
P P2 16 0.0807 0.4990 0.7479 1
P P3 16 0.0916 0.1731 0.7404 1
] | 0.89 | 0.0 | 0.2941 | 0.0 |
MP | ZnFe8Co3O16 | data_[Zn1Fe8Co3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [6.0443]
_cell_length_b [6.0443]
_cell_length_c [8.5477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [ZnFe8Co3O16]
_chemical_formula_sum '[Zn1 Fe8 Co3 O16]'
_cell_volume [312.2815]
_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
[
Zn Zn0 1 0.5000 0.5000 0.0000 1
Fe Fe1 4 0.0000 0.2501 0.8751 1
Fe Fe2 4 0.2501 0.5000 0.6251 1
Co Co3 2 0.0000 0.5000 0.2498 1
Co Co4 1 0.0000 0.0000 0.5000 1
O O5 4 0.0000 0.2294 0.1147 1
O O6 4 0.0000 0.2708 0.6355 1
O O7 4 0.2295 0.5000 0.8648 1
O O8 4 0.2705 0.5000 0.3853 1
] | 1.558 | 0.009 | 0.4015 | 0.014 |
MP | Li2ZnFe(PO4)2 | data_[Li4Zn2Fe2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
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 [P2_1/m]
_cell_length_a [4.7608]
_cell_length_b [6.0537]
_cell_length_c [10.3571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2ZnFe(PO4)2]
_chemical_formula_sum '[Li4 Zn2 Fe2 P4 O16]'
_cell_volume [298.4925]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.5000 0.0000 0.5000 1
Zn Zn2 2 0.4768 0.2500 0.7826 1
Fe Fe3 2 0.0252 0.2500 0.2800 1
P P4 2 0.0828 0.7500 0.4044 1
P P5 2 0.4183 0.7500 0.9069 1
O O6 4 0.2173 0.5464 0.3337 1
O O7 4 0.2828 0.5458 0.8360 1
O O8 2 0.2055 0.7500 0.5437 1
O O9 2 0.2407 0.2500 0.5998 1
O O10 2 0.2594 0.2500 0.0948 1
O O11 2 0.2947 0.7500 0.0462 1
] | 3.603 | 0.024 | 0.5922 | 0.0305 |
MP | KC2IN2 | data_[K2C4I2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5575]
_cell_length_b [4.6309]
_cell_length_c [9.1628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KC2IN2]
_chemical_formula_sum '[K2 C4 I2 N4]'
_cell_volume [320.5776]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.5000 1
C C1 4 0.1167 0.0000 0.7730 1
I I2 2 0.0000 0.0000 0.0000 1
N N3 4 0.1721 0.0000 0.6542 1
] | 4.521 | 0.474 | 0.648 | 0.2855 |
MP | Ca2P2O11 | data_[Ca8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4155]
_cell_length_b [7.5947]
_cell_length_c [10.7326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2P2O11]
_chemical_formula_sum '[Ca8 P8 O44]'
_cell_volume [936.6797]
_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 0.2695 0.6389 0.8415 1
Ca Ca1 4 0.4838 0.0046 0.7364 1
P P2 4 0.2469 0.0208 0.0175 1
P P3 4 0.4363 0.2453 0.4877 1
O O4 4 0.0409 0.0209 0.2666 1
O O5 4 0.0459 0.5941 0.6870 1
O O6 4 0.1514 0.0687 0.6529 1
O O7 4 0.1625 0.1688 0.9877 1
O O8 4 0.2090 0.6507 0.4395 1
O O9 4 0.2270 0.5426 0.1643 1
O O10 4 0.3140 0.5179 0.6704 1
O O11 4 0.3579 0.0838 0.9693 1
O O12 4 0.3707 0.0754 0.4930 1
O O13 4 0.4613 0.7387 0.3720 1
O O14 4 0.4789 0.2492 0.8712 1
] | 0.98 | 0.316 | 0.3112 | 0.2165 |
MP | VSiRh | data_[V4Si4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7216]
_cell_length_b [5.7216]
_cell_length_c [5.7216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [VSiRh]
_chemical_formula_sum '[V4 Si4 Rh4]'
_cell_volume [187.3046]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.5000 1
Si Si1 4 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.2500 0.2500 0.7500 1
] | 0.249 | 0.124 | 0.1268 | 0.1093 |
MP | Cs2B6NO2 | data_[Cs8B24N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
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 [11.2217]
_cell_length_b [9.7263]
_cell_length_c [9.4883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2B6NO2]
_chemical_formula_sum '[Cs8 B24 N4 O8]'
_cell_volume [1012.0353]
_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 0.0221 0.7464 0.5026 1
Cs Cs1 4 0.4141 0.0939 0.7652 1
B B2 4 0.1259 0.0015 0.2726 1
B B3 4 0.1991 0.1555 0.3030 1
B B4 4 0.2144 0.0273 0.4387 1
B B5 4 0.2495 0.0350 0.1956 1
B B6 4 0.2613 0.5900 0.8246 1
B B7 4 0.3342 0.0672 0.3627 1
N N8 4 0.2970 0.7406 0.8351 1
O O9 4 0.2155 0.6682 0.3056 1
O O10 4 0.4078 0.7252 0.3729 1
] | 0.502 | 1.447 | 0.2056 | 0.5571 |
MP | CdSO4 | data_[Cd4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.3968]
_cell_length_b [8.4135]
_cell_length_c [7.3134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CdSO4]
_chemical_formula_sum '[Cd4 S4 O16]'
_cell_volume [332.0752]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.3552 0.7500 1
O O2 8 0.0000 0.2612 0.5803 1
O O3 8 0.2270 0.4612 0.7500 1
] | 2.862 | 0.0 | 0.5371 | 0.0 |
MP | Zr2P2O9 | data_[Zr8P8O36]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9544]
_cell_length_b [6.6890]
_cell_length_c [10.2734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.5926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2P2O9]
_chemical_formula_sum '[Zr8 P8 O36]'
_cell_volume [717.1748]
_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 0.0567 0.0000 0.9017 1
Zr Zr1 4 0.1846 0.5000 0.6358 1
P P2 4 0.0931 0.5000 0.8347 1
P P3 4 0.1702 0.0000 0.5414 1
O O4 8 0.0702 0.3121 0.8945 1
O O5 8 0.1851 0.1886 0.6399 1
O O6 4 0.0165 0.5000 0.6342 1
O O7 4 0.0347 0.0000 0.3577 1
O O8 4 0.1136 0.0000 0.1555 1
O O9 4 0.2279 0.5000 0.4767 1
O O10 4 0.2325 0.5000 0.9021 1
] | 4.111 | 0.002 | 0.6245 | 0.0042 |
MP | LiCrBO3 | data_[Li9Cr9B9O27]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.1757]
_cell_length_b [14.2561]
_cell_length_c [14.2634]
_cell_angle_alpha [60.0397]
_cell_angle_beta [89.1058]
_cell_angle_gamma [89.1197]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCrBO3]
_chemical_formula_sum '[Li9 Cr9 B9 O27]'
_cell_volume [559.3726]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0047 0.4283 0.8276 1
Li Li1 1 0.0102 0.1286 0.0978 1
Li Li2 1 0.0128 0.0974 0.7740 1
Li Li3 1 0.0242 0.1057 0.4820 1
Li Li4 1 0.0559 0.8262 0.7449 1
Li Li5 1 0.9486 0.7451 0.4291 1
Li Li6 1 0.9708 0.4817 0.4130 1
Li Li7 1 0.9831 0.7737 0.1293 1
Li Li8 1 0.9923 0.4122 0.1067 1
Cr Cr9 1 0.4501 0.5493 0.5718 1
Cr Cr10 1 0.4751 0.9118 0.2202 1
Cr Cr11 1 0.4809 0.5467 0.1898 1
Cr Cr12 1 0.4907 0.5709 0.8809 1
Cr Cr13 1 0.4918 0.2639 0.5473 1
Cr Cr14 1 0.5165 0.1889 0.2645 1
Cr Cr15 1 0.5208 0.2196 0.8691 1
Cr Cr16 1 0.5242 0.8683 0.9120 1
Cr Cr17 1 0.5567 0.8800 0.5486 1
B B18 1 0.0069 0.9998 0.0005 1
B B19 1 0.0144 0.9908 0.3432 1
B B20 1 0.4669 0.6689 0.3164 1
B B21 1 0.5036 0.3154 0.0162 1
B B22 1 0.5300 0.0152 0.6691 1
B B23 1 0.9878 0.3432 0.6668 1
B B24 1 0.9957 0.3331 0.3339 1
B B25 1 0.9993 0.6668 0.6670 1
B B26 1 0.9995 0.6659 0.9913 1
O O27 1 0.0065 0.2391 0.3278 1
O O28 1 0.0148 0.9144 0.9797 1
O O29 1 0.0224 0.3265 0.7712 1
O O30 1 0.0257 0.1058 0.9152 1
O O31 1 0.0271 0.0950 0.2544 1
O O32 1 0.0365 0.7702 0.9032 1
O O33 1 0.0548 0.9756 0.4474 1
O O34 1 0.0638 0.7742 0.6355 1
O O35 1 0.4535 0.6871 0.4032 1
O O36 1 0.4699 0.5628 0.3360 1
O O37 1 0.4775 0.7574 0.2121 1
O O38 1 0.4993 0.3351 0.1026 1
O O39 1 0.5004 0.4024 0.9113 1
O O40 1 0.5111 0.2111 0.0317 1
O O41 1 0.5172 0.1015 0.5632 1
O O42 1 0.5175 0.0309 0.7577 1
O O43 1 0.5556 0.9102 0.6870 1
O O44 1 0.9356 0.6368 0.5900 1
O O45 1 0.9576 0.4479 0.5776 1
O O46 1 0.9616 0.9032 0.3270 1
O O47 1 0.9786 0.6507 0.0954 1
O O48 1 0.9795 0.9792 0.1064 1
O O49 1 0.9832 0.5761 0.9765 1
O O50 1 0.9833 0.2545 0.6511 1
O O51 1 0.9844 0.4333 0.2400 1
O O52 1 0.9967 0.3271 0.4340 1
O O53 1 0.9986 0.5893 0.7756 1
] | 1.691 | 0.058 | 0.4188 | 0.061 |
MP | Na2CoO3 | data_[Na16Co8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.8866]
_cell_length_b [5.6397]
_cell_length_c [10.5605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2CoO3]
_chemical_formula_sum '[Na16 Co8 O24]'
_cell_volume [868.9321]
_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 0.0714 0.3187 0.1616 1
Na Na1 8 0.1749 0.3379 0.8771 1
Co Co2 8 0.1236 0.1606 0.5263 1
O O3 8 0.0887 0.3173 0.3883 1
O O4 8 0.1125 0.2835 0.6652 1
O O5 8 0.1682 0.1136 0.0573 1
] | 0.778 | 0.182 | 0.2713 | 0.1456 |
MP | GdS2 | data_[Gd4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9941]
_cell_length_b [3.9447]
_cell_length_c [7.8863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdS2]
_chemical_formula_sum '[Gd4 S8]'
_cell_volume [248.6891]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2759 0.7145 0.6293 1
S S1 4 0.0027 0.1620 0.6102 1
S S2 4 0.3674 0.2395 0.8749 1
] | 0.192 | 0.005 | 0.105 | 0.0088 |
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