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 | NaCaSb | data_[Na4Ca4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1067]
_cell_length_b [7.1067]
_cell_length_c [7.1067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaCaSb]
_chemical_formula_sum '[Na4 Ca4 Sb4]'
_cell_volume [358.9294]
_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 0.2500 0.2500 0.7500 1
Ca Ca1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.824 | 0.266 | 0.2809 | 0.1917 |
MP | Nd2NbInO7 | data_[Nd8Nb4In4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4871]
_cell_length_b [7.6920]
_cell_length_c [10.7516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Nd2NbInO7]
_chemical_formula_sum '[Nd8 Nb4 In4 O28]'
_cell_volume [619.1952]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.5000 1
Nd Nd1 4 0.2500 0.2500 0.2500 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
In In3 4 0.2500 0.2500 0.7500 1
O O4 16 0.1985 0.4722 0.8758 1
O O5 4 0.0000 0.2500 0.0612 1
O O6 4 0.0000 0.2500 0.3726 1
O O7 4 0.0000 0.2500 0.6490 1
] | 2.68 | 0.028 | 0.5217 | 0.0345 |
MP | BiOsSe | data_[Bi4Os4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Os 2.2000 1.3000 0.6730
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6252]
_cell_length_b [6.4970]
_cell_length_c [6.6351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiOsSe]
_chemical_formula_sum '[Bi4 Os4 Se4]'
_cell_volume [262.2881]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1434 0.1385 0.8775 1
Os Os1 4 0.2971 0.5131 0.8036 1
Se Se2 4 0.3533 0.6360 0.1786 1
] | 0.477 | 0.237 | 0.1988 | 0.1765 |
MP | H7NF4 | data_[H42N6F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [7.7121]
_cell_length_b [7.7121]
_cell_length_c [12.6565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [H7NF4]
_chemical_formula_sum '[H42 N6 F24]'
_cell_volume [651.9086]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 18 0.0157 0.1343 0.4738 1
H H1 18 0.1522 0.4834 0.4170 1
H H2 6 0.0000 0.0000 0.0818 1
N N3 6 0.0000 0.0000 0.0003 1
F F4 18 0.0228 0.6669 0.9270 1
F F5 6 0.0000 0.0000 0.2349 1
] | 7.266 | 0.0 | 0.7678 | 0.0 |
MP | Ba6Ti5PtO18 | data_[Ba6Ti5Pt1O18]
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
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.7913]
_cell_length_b [5.7913]
_cell_length_c [14.2470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba6Ti5PtO18]
_chemical_formula_sum '[Ba6 Ti5 Pt1 O18]'
_cell_volume [413.8204]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5939 1
Ba Ba1 1 0.0000 0.0000 0.9015 1
Ba Ba2 1 0.3333 0.6667 0.2475 1
Ba Ba3 1 0.3333 0.6667 0.7476 1
Ba Ba4 1 0.6667 0.3333 0.0906 1
Ba Ba5 1 0.6667 0.3333 0.4031 1
Ti Ti6 1 0.0000 0.0000 0.1454 1
Ti Ti7 1 0.3333 0.6667 0.4946 1
Ti Ti8 1 0.3333 0.6667 0.9917 1
Ti Ti9 1 0.6667 0.3333 0.6480 1
Ti Ti10 1 0.6667 0.3333 0.8381 1
Pt Pt11 1 0.0000 0.0000 0.3423 1
O O12 3 0.0058 0.5029 0.9221 1
O O13 3 0.1659 0.3319 0.0819 1
O O14 3 0.1711 0.3422 0.4255 1
O O15 3 0.3025 0.1512 0.2502 1
O O16 3 0.3682 0.1841 0.7539 1
O O17 3 0.5005 0.0011 0.5850 1
] | 2.01 | 0.0 | 0.4563 | 0.0 |
MP | Cd2(TeO3)3 | data_[Cd8Te12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5103]
_cell_length_b [7.4243]
_cell_length_c [13.4620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd2(TeO3)3]
_chemical_formula_sum '[Cd8 Te12 O36]'
_cell_volume [799.0279]
_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 0.3984 0.1240 0.8525 1
Cd Cd1 4 0.4046 0.6252 0.8528 1
Te Te2 4 0.0020 0.6262 0.2500 1
Te Te3 4 0.2121 0.6211 0.0399 1
Te Te4 4 0.2376 0.1238 0.0613 1
O O5 4 0.0359 0.1238 0.8075 1
O O6 4 0.0778 0.0649 0.4192 1
O O7 4 0.0856 0.6882 0.4183 1
O O8 4 0.2201 0.1192 0.2861 1
O O9 4 0.2234 0.6306 0.2831 1
O O10 4 0.3320 0.1608 0.6570 1
O O11 4 0.3480 0.5818 0.6615 1
O O12 4 0.4077 0.6203 0.0360 1
O O13 4 0.4111 0.1317 0.0298 1
] | 2.075 | 0.005 | 0.4633 | 0.0088 |
MP | Ca2Y2Si4H2CO16 | data_[Ca8Y8Si16H8C4O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
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 [Pnma]
_cell_length_a [14.4374]
_cell_length_b [13.1338]
_cell_length_c [6.8268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2Y2Si4H2CO16]
_chemical_formula_sum '[Ca8 Y8 Si16 H8 C4 O64]'
_cell_volume [1294.4826]
_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 8 0.0482 0.5786 0.8028 1
Y Y1 8 0.2199 0.0569 0.1114 1
Si Si2 8 0.0696 0.6309 0.3396 1
Si Si3 8 0.1469 0.1304 0.6114 1
H H4 4 0.1213 0.7500 0.0140 1
H H5 4 0.1836 0.7500 0.8200 1
C C6 4 0.1253 0.2500 0.1166 1
O O7 8 0.0352 0.1145 0.5577 1
O O8 8 0.0809 0.5531 0.1539 1
O O9 8 0.0826 0.1638 0.1167 1
O O10 8 0.1378 0.6102 0.5221 1
O O11 8 0.1706 0.0533 0.7937 1
O O12 8 0.2155 0.0937 0.4378 1
O O13 4 0.0767 0.7500 0.2559 1
O O14 4 0.1193 0.7500 0.8686 1
O O15 4 0.1618 0.2500 0.6711 1
O O16 4 0.2151 0.2500 0.1144 1
] | 5.429 | 0.007 | 0.6938 | 0.0115 |
MP | NaSbCO2F3 | data_[Na8Sb8C8O16F24]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5133]
_cell_length_b [6.4260]
_cell_length_c [8.4930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaSbCO2F3]
_chemical_formula_sum '[Na8 Sb8 C8 O16 F24]'
_cell_volume [948.8750]
_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 0.2103 0.1158 0.3238 1
Sb Sb1 8 0.1055 0.3750 0.8946 1
C C2 8 0.0317 0.0726 0.4725 1
O O3 8 0.0279 0.2639 0.5037 1
O O4 8 0.0831 0.0124 0.8991 1
F F5 8 0.1339 0.3061 0.1209 1
F F6 8 0.1929 0.4148 0.4523 1
F F7 8 0.1936 0.2320 0.8043 1
] | 3.098 | 0.031 | 0.5559 | 0.0374 |
MP | CsNd(PO3)4 | data_[Cs12Nd12P48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.3959]
_cell_length_b [21.7785]
_cell_length_c [13.3323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CsNd(PO3)4]
_chemical_formula_sum '[Cs12 Nd12 P48 O144]'
_cell_volume [3649.9721]
_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
[
Cs Cs0 4 0.0142 0.7496 0.2631 1
Cs Cs1 4 0.3687 0.1319 0.5013 1
Cs Cs2 4 0.4989 0.4998 0.7354 1
Nd Nd3 4 0.0615 0.1876 0.1252 1
Nd Nd4 4 0.1866 0.5614 0.3729 1
Nd Nd5 4 0.2534 0.1256 0.7520 1
P P6 4 0.0806 0.1614 0.4143 1
P P7 4 0.1583 0.6634 0.5803 1
P P8 4 0.2017 0.1210 0.9949 1
P P9 4 0.2159 0.0427 0.1783 1
P P10 4 0.2180 0.4606 0.1722 1
P P11 4 0.2865 0.2932 0.8204 1
P P12 4 0.2953 0.2904 0.3277 1
P P13 4 0.3274 0.4139 0.4199 1
P P14 4 0.4173 0.0888 0.0852 1
P P15 4 0.4182 0.0031 0.7427 1
P P16 4 0.4254 0.7531 0.2587 1
P P17 4 0.4563 0.6294 0.5053 1
O O18 4 0.0218 0.3898 0.6950 1
O O19 4 0.0318 0.2298 0.3890 1
O O20 4 0.0320 0.5099 0.3432 1
O O21 4 0.0532 0.1406 0.6323 1
O O22 4 0.0741 0.2938 0.0616 1
O O23 4 0.0789 0.8601 0.8065 1
O O24 4 0.1390 0.5990 0.6272 1
O O25 4 0.1486 0.1716 0.0178 1
O O26 4 0.1681 0.5110 0.1987 1
O O27 4 0.1689 0.3484 0.9769 1
O O28 4 0.1703 0.1093 0.8676 1
O O29 4 0.1767 0.0203 0.6796 1
O O30 4 0.1825 0.0554 0.0400 1
O O31 4 0.1831 0.1598 0.5405 1
O O32 4 0.1845 0.9031 0.7198 1
O O33 4 0.2146 0.3471 0.7821 1
O O34 4 0.2210 0.2383 0.3022 1
O O35 4 0.2476 0.2297 0.8203 1
O O36 4 0.2516 0.4682 0.0880 1
O O37 4 0.2619 0.3490 0.3725 1
O O38 4 0.2633 0.4571 0.4389 1
O O39 4 0.2736 0.3135 0.1980 1
O O40 4 0.3255 0.4360 0.3018 1
O O41 4 0.3291 0.8691 0.5875 1
O O42 4 0.3345 0.2937 0.7388 1
O O43 4 0.3456 0.9564 0.7620 1
O O44 4 0.3706 0.0658 0.7167 1
O O45 4 0.3814 0.4217 0.9827 1
O O46 4 0.3903 0.0896 0.9581 1
O O47 4 0.3925 0.0200 0.1107 1
O O48 4 0.3928 0.6947 0.4598 1
O O49 4 0.4020 0.8163 0.2795 1
O O50 4 0.4130 0.2806 0.4122 1
O O51 4 0.4393 0.2589 0.6575 1
O O52 4 0.4418 0.5991 0.0226 1
O O53 4 0.4920 0.3810 0.9129 1
] | 5.591 | 0.0 | 0.7012 | 0.0 |
MP | SrAl2SiN2O3 | data_[Sr4Al8Si4N8O12]
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
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9796]
_cell_length_b [8.1287]
_cell_length_c [11.4330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SrAl2SiN2O3]
_chemical_formula_sum '[Sr4 Al8 Si4 N8 O12]'
_cell_volume [462.7780]
_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 0.0112 0.4593 0.8376 1
Al Al1 4 0.0004 0.3363 0.1613 1
Al Al2 4 0.0111 0.0283 0.9572 1
Si Si3 4 0.0058 0.2017 0.4254 1
N N4 4 0.1645 0.5182 0.0936 1
N N5 4 0.2058 0.8426 0.0067 1
O O6 4 0.0439 0.1522 0.0833 1
O O7 4 0.1254 0.2913 0.3038 1
O O8 4 0.1487 0.1311 0.8321 1
] | 3.724 | 0.003 | 0.6003 | 0.0058 |
MP | Nb24I35Br9 | data_[Nb24I35Br9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.5142]
_cell_length_b [13.6390]
_cell_length_c [15.3770]
_cell_angle_alpha [90.5296]
_cell_angle_beta [90.0863]
_cell_angle_gamma [90.4471]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb24I35Br9]
_chemical_formula_sum '[Nb24 I35 Br9]'
_cell_volume [2414.6598]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0684 0.8795 0.0498 1
Nb Nb1 1 0.0737 0.3812 0.4509 1
Nb Nb2 1 0.0941 0.9799 0.8905 1
Nb Nb3 1 0.0981 0.4827 0.6083 1
Nb Nb4 1 0.1231 0.0832 0.0494 1
Nb Nb5 1 0.1268 0.5849 0.4508 1
Nb Nb6 1 0.3735 0.0824 0.4530 1
Nb Nb7 1 0.3759 0.5831 0.0495 1
Nb Nb8 1 0.3958 0.9759 0.6048 1
Nb Nb9 1 0.4053 0.4791 0.8913 1
Nb Nb10 1 0.4247 0.8728 0.4530 1
Nb Nb11 1 0.4304 0.3801 0.0513 1
Nb Nb12 1 0.5781 0.6193 0.9465 1
Nb Nb13 1 0.5787 0.1231 0.5492 1
Nb Nb14 1 0.6005 0.5219 0.1060 1
Nb Nb15 1 0.6038 0.0173 0.3978 1
Nb Nb16 1 0.6301 0.4153 0.9476 1
Nb Nb17 1 0.6324 0.9073 0.5487 1
Nb Nb18 1 0.8693 0.9142 0.9467 1
Nb Nb19 1 0.8724 0.4152 0.5506 1
Nb Nb20 1 0.8925 0.5250 0.3963 1
Nb Nb21 1 0.8979 0.0191 0.1058 1
Nb Nb22 1 0.9218 0.1187 0.9471 1
Nb Nb23 1 0.9233 0.6207 0.5514 1
I I24 1 0.0349 0.7727 0.8865 1
I I25 1 0.0378 0.2755 0.6126 1
I I26 1 0.0881 0.4814 0.2851 1
I I27 1 0.0936 0.9813 0.2151 1
I I28 1 0.1455 0.1865 0.8847 1
I I29 1 0.1462 0.6892 0.6160 1
I I30 1 0.1779 0.7008 0.1227 1
I I31 1 0.1799 0.2028 0.3772 1
I I32 1 0.1958 0.9425 0.4982 1
I I33 1 0.2013 0.4416 0.9983 1
I I34 1 0.2977 0.9438 0.9967 1
I I35 1 0.3024 0.4478 0.5012 1
I I36 1 0.3210 0.2003 0.1237 1
I I37 1 0.3552 0.6852 0.8845 1
I I38 1 0.3564 0.1847 0.6164 1
I I39 1 0.4039 0.4840 0.2163 1
I I40 1 0.4058 0.9762 0.2885 1
I I41 1 0.4639 0.7702 0.6128 1
I I42 1 0.4646 0.2722 0.8884 1
I I43 1 0.5386 0.7280 0.1083 1
I I44 1 0.5386 0.2225 0.3888 1
I I45 1 0.5951 0.0148 0.7108 1
I I46 1 0.6001 0.5158 0.7812 1
I I47 1 0.6455 0.8098 0.3842 1
I I48 1 0.6520 0.3161 0.1145 1
I I49 1 0.6927 0.5503 0.5061 1
I I50 1 0.6932 0.0517 1.0000 1
I I51 1 0.8064 0.5545 0.9991 1
I I52 1 0.8065 0.0511 0.5036 1
I I53 1 0.8466 0.8128 0.1128 1
I I54 1 0.8522 0.3165 0.3831 1
I I55 1 0.8994 0.0164 0.7810 1
I I56 1 0.9032 0.5186 0.7181 1
I I57 1 0.9600 0.2257 0.1100 1
I I58 1 0.9657 0.7271 0.3900 1
Br Br59 1 0.2492 0.9451 0.7483 1
Br Br60 1 0.2538 0.4460 0.7490 1
Br Br61 1 0.3106 0.7037 0.3851 1
Br Br62 1 0.6891 0.2921 0.6138 1
Br Br63 1 0.6891 0.7908 0.8814 1
Br Br64 1 0.7474 0.0542 0.2508 1
Br Br65 1 0.7477 0.5628 0.2508 1
Br Br66 1 0.8113 0.2900 0.8843 1
Br Br67 1 0.8123 0.7905 0.6140 1
] | 0.176 | 0.237 | 0.0985 | 0.1765 |
MP | LiNiSO4F | data_[Li2Ni2S2O8F2]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1959]
_cell_length_b [5.4321]
_cell_length_c [7.2708]
_cell_angle_alpha [107.3911]
_cell_angle_beta [108.0037]
_cell_angle_gamma [97.2865]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiNiSO4F]
_chemical_formula_sum '[Li2 Ni2 S2 O8 F2]'
_cell_volume [180.7290]
_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 0.2673 0.6295 0.7872 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
Ni Ni2 1 0.0000 0.0000 0.5000 1
S S3 2 0.3267 0.6390 0.2488 1
O O4 2 0.1081 0.6568 0.3429 1
O O5 2 0.2754 0.7715 0.0926 1
O O6 2 0.3184 0.3533 0.1440 1
O O7 2 0.3914 0.2444 0.5896 1
F F8 2 0.1165 0.9132 0.7558 1
] | 4.207 | 0.002 | 0.6302 | 0.0042 |
MP | TePb2O5 | data_[Te4Pb8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.3052]
_cell_length_b [5.8403]
_cell_length_c [7.6595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TePb2O5]
_chemical_formula_sum '[Te4 Pb8 O20]'
_cell_volume [493.1159]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.4512 0.4957 0.1875 1
Pb Pb1 4 0.1069 0.4969 0.6816 1
Pb Pb2 4 0.2915 0.9845 0.1810 1
O O3 4 0.0088 0.2936 0.3179 1
O O4 4 0.1163 0.1155 0.8148 1
O O5 4 0.2856 0.3925 0.5541 1
O O6 4 0.3958 0.1981 0.0586 1
O O7 4 0.4518 0.6287 0.9385 1
] | 2.03 | 0.001 | 0.4584 | 0.0024 |
MP | BaSr2I6 | data_[Ba4Sr8I24]
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 [Pbcn]
_cell_length_a [7.6274]
_cell_length_b [28.2983]
_cell_length_c [8.5691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [BaSr2I6]
_chemical_formula_sum '[Ba4 Sr8 I24]'
_cell_volume [1849.5689]
_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 0.3810 0.7500 1
Sr Sr1 4 0.0000 0.0473 0.7500 1
Sr Sr2 4 0.0000 0.2853 0.2500 1
I I3 8 0.2352 0.0349 0.0705 1
I I4 8 0.2412 0.3711 0.0917 1
I I5 8 0.2498 0.2064 0.0661 1
] | 4.088 | 0.017 | 0.6231 | 0.0232 |
MP | Nb6TlCl15 | data_[Nb24Tl4Cl60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [18.2022]
_cell_length_b [13.7043]
_cell_length_c [9.4828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Nb6TlCl15]
_chemical_formula_sum '[Nb24 Tl4 Cl60]'
_cell_volume [2365.4697]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.0289 0.3920 0.1461 1
Nb Nb1 8 0.1685 0.1085 0.3333 1
Nb Nb2 4 0.1052 0.5000 0.9208 1
Nb Nb3 2 0.2500 0.0000 0.1188 1
Nb Nb4 2 0.2500 0.0000 0.5495 1
Tl Tl5 4 0.2500 0.2552 0.8175 1
Cl Cl6 8 0.0651 0.2503 0.3329 1
Cl Cl7 8 0.0920 0.3746 0.7333 1
Cl Cl8 8 0.1523 0.1238 0.5922 1
Cl Cl9 8 0.1544 0.1236 0.0750 1
Cl Cl10 8 0.1590 0.3767 0.0788 1
Cl Cl11 4 0.0000 0.2487 0.0000 1
Cl Cl12 4 0.0600 0.0000 0.3304 1
Cl Cl13 4 0.0689 0.5000 0.3405 1
Cl Cl14 4 0.2500 0.2521 0.3447 1
Cl Cl15 2 0.2500 0.0000 0.8328 1
Cl Cl16 2 0.2500 0.5000 0.8137 1
] | 0.946 | 0.0 | 0.3049 | 0.0 |
MP | Zn2P2O11F2 | data_[Zn4P4O22F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [P-1]
_cell_length_a [7.5788]
_cell_length_b [8.3744]
_cell_length_c [9.6775]
_cell_angle_alpha [85.1792]
_cell_angle_beta [81.6563]
_cell_angle_gamma [88.0793]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn2P2O11F2]
_chemical_formula_sum '[Zn4 P4 O22 F4]'
_cell_volume [605.4172]
_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 2 0.4996 0.5061 0.7462 1
Zn Zn1 1 0.0000 0.5000 0.0000 1
Zn Zn2 1 0.5000 0.0000 0.5000 1
P P3 2 0.2816 0.3470 0.5375 1
P P4 2 0.3530 0.7013 0.0038 1
O O5 2 0.0579 0.9719 0.2909 1
O O6 2 0.0909 0.2501 0.1367 1
O O7 2 0.1640 0.1802 0.0351 1
O O8 2 0.1847 0.5984 0.0500 1
O O9 2 0.2054 0.9278 0.3291 1
O O10 2 0.2260 0.9577 0.4584 1
O O11 2 0.2980 0.4221 0.3883 1
O O12 2 0.2990 0.4598 0.6497 1
O O13 2 0.3985 0.1938 0.5575 1
O O14 2 0.4329 0.6967 0.8514 1
O O15 2 0.4790 0.6722 0.1118 1
F F16 2 0.0817 0.2902 0.5690 1
F F17 2 0.2815 0.8799 0.0151 1
] | 0.048 | 0.388 | 0.0365 | 0.2495 |
MP | Li8TiS6 | data_[Li16Ti2S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.8950]
_cell_length_b [6.8950]
_cell_length_c [13.4621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Li8TiS6]
_chemical_formula_sum '[Li16 Ti2 S12]'
_cell_volume [554.2542]
_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 0.0000 0.3169 0.2661 1
Li Li1 6 0.0000 0.3803 0.6307 1
Li Li2 4 0.3333 0.6667 0.4015 1
Ti Ti3 2 0.0000 0.0000 0.4980 1
S S4 6 0.0000 0.3144 0.4501 1
S S5 4 0.3333 0.6667 0.2173 1
S S6 2 0.0000 0.0000 0.1694 1
] | 2.286 | 0.003 | 0.4851 | 0.0058 |
MP | Li4Co3Sb5O16 | data_[Li8Co6Sb10O32]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2001]
_cell_length_b [10.7576]
_cell_length_c [12.1318]
_cell_angle_alpha [63.8365]
_cell_angle_beta [75.2531]
_cell_angle_gamma [89.7238]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Co3Sb5O16]
_chemical_formula_sum '[Li8 Co6 Sb10 O32]'
_cell_volume [696.9346]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0391 0.3851 0.9020 1
Li Li1 1 0.2507 0.2481 0.5073 1
Li Li2 1 0.2910 0.9704 0.3794 1
Li Li3 1 0.4912 0.4977 0.9833 1
Li Li4 1 0.5443 0.8771 0.8989 1
Li Li5 1 0.7488 0.7499 0.5015 1
Li Li6 1 0.8066 0.4825 0.3554 1
Li Li7 1 0.9928 0.0091 0.9850 1
Co Co8 1 0.1286 0.3079 0.2122 1
Co Co9 1 0.1502 0.9736 0.7178 1
Co Co10 1 0.3962 0.7298 0.7167 1
Co Co11 1 0.6385 0.8065 0.2089 1
Co Co12 1 0.6477 0.4728 0.7241 1
Co Co13 1 0.8926 0.2251 0.7261 1
Sb Sb14 1 0.0296 0.6879 0.9713 1
Sb Sb15 1 0.1498 0.8113 0.2068 1
Sb Sb16 1 0.2612 0.5777 0.5219 1
Sb Sb17 1 0.3887 0.5584 0.2076 1
Sb Sb18 1 0.3939 0.2210 0.7330 1
Sb Sb19 1 0.5247 0.1818 0.9840 1
Sb Sb20 1 0.6364 0.3051 0.2130 1
Sb Sb21 1 0.7609 0.0809 0.5220 1
Sb Sb22 1 0.8934 0.0656 0.2086 1
Sb Sb23 1 0.9008 0.7271 0.7202 1
O O24 1 0.0677 0.0943 0.3103 1
O O25 1 0.0724 0.5968 0.8413 1
O O26 1 0.0978 0.5989 0.3049 1
O O27 1 0.1062 0.0980 0.8142 1
O O28 1 0.1849 0.8560 0.6150 1
O O29 1 0.1922 0.0381 0.0922 1
O O30 1 0.2153 0.3562 0.6218 1
O O31 1 0.2269 0.5198 0.1019 1
O O32 1 0.3051 0.8199 0.8445 1
O O33 1 0.3341 0.8350 0.3060 1
O O34 1 0.3436 0.3055 0.8630 1
O O35 1 0.3447 0.3386 0.3169 1
O O36 1 0.4316 0.7737 0.0989 1
O O37 1 0.4529 0.1229 0.6197 1
O O38 1 0.4550 0.2855 0.0940 1
O O39 1 0.4699 0.6190 0.6051 1
O O40 1 0.5588 0.0882 0.8649 1
O O41 1 0.5716 0.5927 0.3038 1
O O42 1 0.5958 0.0940 0.3079 1
O O43 1 0.6122 0.6005 0.8097 1
O O44 1 0.6589 0.5100 0.0996 1
O O45 1 0.6775 0.3474 0.6353 1
O O46 1 0.7164 0.0405 0.0919 1
O O47 1 0.7188 0.8577 0.6083 1
O O48 1 0.7941 0.3121 0.8599 1
O O49 1 0.8225 0.3291 0.3125 1
O O50 1 0.8504 0.8200 0.8377 1
O O51 1 0.8533 0.8537 0.3084 1
O O52 1 0.9255 0.2766 0.1019 1
O O53 1 0.9519 0.6223 0.6111 1
O O54 1 0.9589 0.8142 0.0989 1
O O55 1 0.9672 0.1228 0.6071 1
] | 0.367 | 0.054 | 0.1665 | 0.0577 |
MP | TaNb(Cu3Se4)2 | data_[Ta4Nb4Cu24Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [11.3839]
_cell_length_b [11.3839]
_cell_length_c [11.3839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TaNb(Cu3Se4)2]
_chemical_formula_sum '[Ta4 Nb4 Cu24 Se32]'
_cell_volume [1475.2703]
_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
[
Ta Ta0 4 0.0000 0.0000 0.5000 1
Nb Nb1 4 0.0000 0.0000 0.0000 1
Cu Cu2 24 0.0000 0.0000 0.2499 1
Se Se3 16 0.1251 0.3749 0.8749 1
Se Se4 16 0.1252 0.1252 0.1252 1
] | 1.424 | 0.001 | 0.383 | 0.0024 |
MP | Fe(PO3)4 | data_[Fe4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4096]
_cell_length_b [9.1363]
_cell_length_c [10.4865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe(PO3)4]
_chemical_formula_sum '[Fe4 P16 O48]'
_cell_volume [901.5127]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0132 0.2500 0.2115 1
P P1 8 0.2119 0.5488 0.6101 1
P P2 4 0.1983 0.7500 0.3907 1
P P3 4 0.2347 0.2500 0.4826 1
O O4 8 0.1069 0.5872 0.7124 1
O O5 8 0.1363 0.0940 0.1300 1
O O6 8 0.1538 0.6126 0.4753 1
O O7 8 0.1988 0.1207 0.5814 1
O O8 4 0.1109 0.7500 0.9464 1
O O9 4 0.1131 0.7500 0.2690 1
O O10 4 0.1274 0.2500 0.3770 1
O O11 4 0.1468 0.2500 0.8528 1
] | 0.616 | 0.065 | 0.2347 | 0.0667 |
MP | Sr2NdNbO6 | data_[Sr8Nd4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6158]
_cell_length_b [8.6158]
_cell_length_c [8.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2NdNbO6]
_chemical_formula_sum '[Sr8 Nd4 Nb4 O24]'
_cell_volume [639.5606]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Nd Nd1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2331 1
] | 2.886 | 0.132 | 0.5391 | 0.1146 |
MP | CeSe2 | data_[Ce2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.4697]
_cell_length_b [6.6488]
_cell_length_c [4.3955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce2 Se4]'
_cell_volume [189.0753]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Se Se1 4 0.2418 0.8567 0.5000 1
] | 0.622 | 0.144 | 0.2361 | 0.1224 |
MP | ReClO3 | data_[Re4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8907]
_cell_length_b [9.3450]
_cell_length_c [9.4457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReClO3]
_chemical_formula_sum '[Re4 Cl4 O12]'
_cell_volume [437.9174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.4254 0.7273 0.2259 1
Cl Cl1 4 0.1699 0.5812 0.2688 1
O O2 4 0.2471 0.2317 0.1035 1
O O3 4 0.2981 0.6008 0.6868 1
O O4 4 0.4291 0.6697 0.0534 1
] | 3.583 | 0.0 | 0.5909 | 0.0 |
MP | CaCd3O4 | data_[Ca1Cd3O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3962]
_cell_length_b [3.3962]
_cell_length_c [9.5453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaCd3O4]
_chemical_formula_sum '[Ca1 Cd3 O4]'
_cell_volume [110.0989]
_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 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.5000 0.5000 0.2530 1
Cd Cd2 1 0.0000 0.0000 0.5000 1
O O3 2 0.0000 0.0000 0.2505 1
O O4 1 0.5000 0.5000 0.0000 1
O O5 1 0.5000 0.5000 0.5000 1
] | 0.046 | 0.002 | 0.0353 | 0.0042 |
MP | CuSb3(PO4)6 | data_[Cu3Sb9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6019]
_cell_length_b [8.6019]
_cell_length_c [22.0711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CuSb3(PO4)6]
_chemical_formula_sum '[Cu3 Sb9 P18 O72]'
_cell_volume [1414.3196]
_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
[
Cu Cu0 3 0.0000 0.0000 0.1448 1
Sb Sb1 3 0.0000 0.0000 0.3566 1
Sb Sb2 3 0.0000 0.0000 0.6435 1
Sb Sb3 3 0.0000 0.0000 0.8569 1
P P4 9 0.0002 0.2843 0.2482 1
P P5 9 0.0049 0.7112 0.7506 1
O O6 9 0.0285 0.1922 0.9123 1
O O7 9 0.0307 0.8253 0.6926 1
O O8 9 0.0322 0.8383 0.4116 1
O O9 9 0.0334 0.2064 0.1922 1
O O10 9 0.1583 0.4587 0.9746 1
O O11 9 0.1619 0.7020 0.4740 1
O O12 9 0.1688 0.4738 0.2553 1
O O13 9 0.1718 0.6971 0.7547 1
] | 0.494 | 0.002 | 0.2034 | 0.0042 |
MP | Li5V3P8O29 | data_[Li20V12P32O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8948]
_cell_length_b [9.7692]
_cell_length_c [13.9992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li5V3P8O29]
_chemical_formula_sum '[Li20 V12 P32 O116]'
_cell_volume [2310.5418]
_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 0.1173 0.2208 0.4418 1
Li Li1 8 0.1658 0.0712 0.0603 1
Li Li2 4 0.0000 0.0000 0.0000 1
V V3 8 0.2168 0.2184 0.2468 1
V V4 4 0.0000 0.4345 0.7500 1
P P5 8 0.0404 0.2661 0.1555 1
P P6 8 0.1124 0.2007 0.6610 1
P P7 8 0.1568 0.0667 0.8439 1
P P8 8 0.1661 0.4981 0.3701 1
O O9 8 0.0043 0.2101 0.4282 1
O O10 8 0.0397 0.4231 0.1689 1
O O11 8 0.0413 0.2998 0.6656 1
O O12 8 0.0941 0.4270 0.8201 1
O O13 8 0.1019 0.1011 0.7525 1
O O14 8 0.1096 0.1133 0.5718 1
O O15 8 0.1147 0.0984 0.9348 1
O O16 8 0.1268 0.2113 0.1570 1
O O17 8 0.1625 0.3487 0.3294 1
O O18 8 0.1637 0.4976 0.4762 1
O O19 8 0.1711 0.0902 0.3369 1
O O20 8 0.1903 0.2783 0.6728 1
O O21 8 0.2354 0.1445 0.8294 1
O O22 8 0.2440 0.4319 0.8321 1
O O23 4 0.0000 0.2029 0.2500 1
] | 1.27 | 0.038 | 0.3601 | 0.0438 |
MP | BaNa2O2 | data_[Ba4Na8O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4212]
_cell_length_b [6.9729]
_cell_length_c [6.6725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaNa2O2]
_chemical_formula_sum '[Ba4 Na8 O8]'
_cell_volume [387.8657]
_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 0.3032 0.0916 0.5921 1
Na Na1 4 0.0516 0.6415 0.6475 1
Na Na2 4 0.3790 0.6328 0.5416 1
O O3 4 0.1368 0.5947 0.3334 1
O O4 4 0.4564 0.1209 0.2662 1
] | 1.95 | 0.089 | 0.4496 | 0.0849 |
MP | CsCSN | data_[Cs4C4S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1294]
_cell_length_b [6.4396]
_cell_length_c [8.5098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsCSN]
_chemical_formula_sum '[Cs4 C4 S4 N4]'
_cell_volume [445.4878]
_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 0.1805 0.2500 0.1048 1
C C1 4 0.1735 0.2500 0.5589 1
S S2 4 0.0241 0.2500 0.6874 1
N N3 4 0.2150 0.7500 0.9678 1
] | 4.376 | 0.0 | 0.6399 | 0.0 |
MP | KLa(PS3)2 | data_[K4La4P8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
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 [12.1885]
_cell_length_b [7.6618]
_cell_length_c [11.4871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLa(PS3)2]
_chemical_formula_sum '[K4 La4 P8 S24]'
_cell_volume [1010.0728]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1305 0.5942 0.8746 1
La La1 4 0.3516 0.1071 0.0972 1
P P2 4 0.2111 0.1182 0.7667 1
P P3 4 0.3293 0.6002 0.2537 1
S S4 4 0.1167 0.0259 0.8668 1
S S5 4 0.1316 0.2038 0.5916 1
S S6 4 0.2268 0.7135 0.6448 1
S S7 4 0.3254 0.1950 0.3616 1
S S8 4 0.4114 0.6819 0.4311 1
S S9 4 0.4453 0.0174 0.6840 1
] | 2.674 | 0.0 | 0.5212 | 0.0 |
MP | Li2CrAsCO7 | data_[Li4Cr2As2C2O14]
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
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1419]
_cell_length_b [6.5853]
_cell_length_c [8.6234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2CrAsCO7]
_chemical_formula_sum '[Li4 Cr2 As2 C2 O14]'
_cell_volume [291.3094]
_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 0.2841 0.5068 0.7139 1
Cr Cr1 2 0.2925 0.2500 0.1649 1
As As2 2 0.2215 0.7500 0.0803 1
C C3 2 0.2276 0.2500 0.4453 1
O O4 4 0.3311 0.5478 0.1900 1
O O5 2 0.0311 0.2500 0.3377 1
O O6 2 0.1141 0.2500 0.9492 1
O O7 2 0.1986 0.2500 0.5894 1
O O8 2 0.3390 0.7500 0.8975 1
O O9 2 0.4582 0.2500 0.3866 1
] | 3.138 | 0.026 | 0.5589 | 0.0325 |
MP | Li4Mn3O8 | data_[Li12Mn9O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7492]
_cell_length_b [5.7492]
_cell_length_c [15.2720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Mn3O8]
_chemical_formula_sum '[Li12 Mn9 O24]'
_cell_volume [437.1620]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.3580 1
Li Li1 3 -0.0000 -0.0000 0.5000 1
Li Li2 3 0.0000 0.0000 0.0000 1
Mn Mn3 9 0.0000 0.5000 0.5000 1
O O4 18 0.0166 0.5083 0.7642 1
O O5 6 0.0000 0.0000 0.2330 1
] | 1.123 | 0.039 | 0.3364 | 0.0447 |
MP | Na7Cr4P9O32 | data_[Na14Cr8P18O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
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 [6.4105]
_cell_length_b [14.2966]
_cell_length_c [14.2966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na7Cr4P9O32]
_chemical_formula_sum '[Na14 Cr8 P18 O64]'
_cell_volume [1310.2541]
_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 0.0746 0.5141 0.7639 1
Na Na1 2 0.1457 0.7569 0.1574 1
Na Na2 2 0.1462 0.2432 0.3428 1
Na Na3 2 0.2500 0.5000 0.2500 1
Na Na4 2 0.3539 0.5927 0.5068 1
Na Na5 2 0.3543 0.4073 0.9931 1
Na Na6 2 0.4254 0.9861 0.2641 1
Cr Cr7 2 0.1237 0.1901 0.6302 1
Cr Cr8 2 0.1238 0.8100 0.8696 1
Cr Cr9 2 0.3762 0.8803 0.5600 1
Cr Cr10 2 0.3763 0.1197 0.9401 1
P P11 2 0.1084 0.6151 0.0015 1
P P12 2 0.1085 0.3849 0.4987 1
P P13 2 0.1467 0.0540 0.4503 1
P P14 2 0.1486 0.9458 0.0496 1
P P15 2 0.2500 0.0000 0.7500 1
P P16 2 0.3514 0.2996 0.8042 1
P P17 2 0.3532 0.7003 0.6960 1
P P18 2 0.3915 0.2513 0.1349 1
P P19 2 0.3916 0.7485 0.3651 1
O O20 2 0.0604 0.5119 0.9590 1
O O21 2 0.0608 0.4882 0.5404 1
O O22 2 0.0671 0.1406 0.9305 1
O O23 2 0.0674 0.8594 0.5695 1
O O24 2 0.0781 0.1458 0.4978 1
O O25 2 0.0783 0.8542 0.0022 1
O O26 2 0.1017 0.0624 0.6900 1
O O27 2 0.1017 0.9377 0.8100 1
O O28 2 0.1298 0.6769 0.9158 1
O O29 2 0.1303 0.3226 0.5838 1
O O30 2 0.1696 0.2494 0.7568 1
O O31 2 0.1698 0.7500 0.7432 1
O O32 2 0.1793 0.0694 0.3464 1
O O33 2 0.1807 0.9307 0.1535 1
O O34 2 0.1918 0.3088 0.1487 1
O O35 2 0.1918 0.6912 0.3513 1
O O36 2 0.3082 0.3987 0.4412 1
O O37 2 0.3082 0.6013 0.0589 1
O O38 2 0.3194 0.4035 0.8193 1
O O39 2 0.3206 0.5964 0.6806 1
O O40 2 0.3303 0.9932 0.9994 1
O O41 2 0.3303 0.0068 0.5001 1
O O42 2 0.3697 0.1662 0.0726 1
O O43 2 0.3701 0.8342 0.4269 1
O O44 2 0.3982 0.9400 0.6877 1
O O45 2 0.3983 0.0600 0.8124 1
O O46 2 0.4218 0.7478 0.6041 1
O O47 2 0.4218 0.2522 0.8958 1
O O48 2 0.4327 0.8195 0.8906 1
O O49 2 0.4327 0.1805 0.6094 1
O O50 2 0.4392 0.2097 0.2382 1
O O51 2 0.4396 0.7910 0.2619 1
] | 3.049 | 0.0 | 0.5521 | 0.0 |
MP | KAlSiO4 | data_[K2Al2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [5.2290]
_cell_length_b [5.2290]
_cell_length_c [8.8599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [KAlSiO4]
_chemical_formula_sum '[K2 Al2 Si2 O8]'
_cell_volume [209.7945]
_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 0.0000 0.2431 1
Al Al1 2 0.3333 0.6667 0.0495 1
Si Si2 2 0.3333 0.6667 0.4316 1
O O3 6 0.0145 0.3964 0.4897 1
O O4 2 0.3333 0.6667 0.2472 1
] | 4.502 | 0.002 | 0.647 | 0.0042 |
MP | Lu4Zr3O12 | data_[Lu8Zr6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3437]
_cell_length_b [6.3464]
_cell_length_c [12.6864]
_cell_angle_alpha [99.1552]
_cell_angle_beta [99.4275]
_cell_angle_gamma [99.4287]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Lu4Zr3O12]
_chemical_formula_sum '[Lu8 Zr6 O24]'
_cell_volume [487.8886]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.1407 0.3115 0.5546 1
Lu Lu1 2 0.3050 0.6108 0.3199 1
Lu Lu2 2 0.3121 0.6090 0.8197 1
Lu Lu3 2 0.3910 0.8619 0.0966 1
Zr Zr4 2 0.0044 0.0056 0.7512 1
Zr Zr5 2 0.1430 0.3154 0.0561 1
Zr Zr6 2 0.3875 0.8572 0.5946 1
O O7 2 0.0476 0.9117 0.0883 1
O O8 2 0.0675 0.9190 0.5913 1
O O9 2 0.0782 0.3207 0.7220 1
O O10 2 0.0792 0.3150 0.2140 1
O O11 2 0.1739 0.5758 0.9650 1
O O12 2 0.1827 0.5897 0.4675 1
O O13 2 0.3207 0.9421 0.7866 1
O O14 2 0.3211 0.9546 0.2948 1
O O15 2 0.4105 0.5674 0.1591 1
O O16 2 0.4159 0.1797 0.0371 1
O O17 2 0.4242 0.5799 0.6595 1
O O18 2 0.4283 0.1724 0.5370 1
] | 4.209 | 0.001 | 0.6303 | 0.0024 |
MP | Rb2Hg2PdBr8 | data_[Rb4Hg4Pd2Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2553]
_cell_length_b [7.4581]
_cell_length_c [10.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Hg2PdBr8]
_chemical_formula_sum '[Rb4 Hg4 Pd2 Br16]'
_cell_volume [928.4933]
_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 0.1030 0.5000 0.8334 1
Hg Hg1 4 0.1324 0.0000 0.3918 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
Br Br3 8 0.1322 0.2341 0.1324 1
Br Br4 4 0.0835 0.0000 0.6931 1
Br Br5 4 0.1528 0.5000 0.5006 1
] | 1.575 | 0.0 | 0.4038 | 0.0 |
MP | BaNiF4 | data_[Ba4Ni4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2043]
_cell_length_b [14.7731]
_cell_length_c [5.9088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaNiF4]
_chemical_formula_sum '[Ba4 Ni4 F16]'
_cell_volume [366.9950]
_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 0.1472 0.5417 1
Ni Ni1 4 0.0000 0.4137 0.4996 1
F F2 4 0.0000 0.0789 0.9894 1
F F3 4 0.0000 0.3021 0.3067 1
F F4 4 0.0000 0.3360 0.7720 1
F F5 4 0.0000 0.4719 0.1808 1
] | 4.657 | 0.0 | 0.6554 | 0.0 |
MP | Ba8Ce3(SbO6)4 | data_[Ba16Ce6Sb8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.5749]
_cell_length_b [8.5749]
_cell_length_c [17.2324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba8Ce3(SbO6)4]
_chemical_formula_sum '[Ba16 Ce6 Sb8 O48]'
_cell_volume [1267.0787]
_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 16 0.2296 0.2296 0.8838 1
Ce Ce1 4 0.0000 0.5000 0.2500 1
Ce Ce2 2 0.0000 0.0000 0.5000 1
Sb Sb3 4 0.0000 0.0000 0.2553 1
Sb Sb4 4 0.0000 0.5000 0.0000 1
O O5 16 0.0000 0.2388 0.2538 1
O O6 8 0.0000 0.2605 0.5000 1
O O7 8 0.0000 0.2725 0.0000 1
O O8 8 0.0000 0.5000 0.1197 1
O O9 4 0.0000 0.0000 0.1410 1
O O10 4 0.0000 0.0000 0.3709 1
] | 1.877 | 0.0 | 0.4412 | 0.0 |
MP | Sr6GaN5 | data_[Sr12Ga2N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [6.7196]
_cell_length_b [6.7196]
_cell_length_c [13.0960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Sr6GaN5]
_chemical_formula_sum '[Sr12 Ga2 N10]'
_cell_volume [512.0965]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 12 0.0000 0.4076 0.6236 1
Ga Ga1 2 0.0000 0.0000 0.2500 1
N N2 6 0.0000 0.2850 0.2500 1
N N3 4 0.3333 0.6667 0.0000 1
] | 0.311 | 0.004 | 0.1485 | 0.0073 |
MP | KV2SeO7 | data_[K4V8Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.5784]
_cell_length_b [5.5274]
_cell_length_c [7.1581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KV2SeO7]
_chemical_formula_sum '[K4 V8 Se4 O28]'
_cell_volume [735.0594]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0358 0.7500 0.7605 1
V V1 4 0.1198 0.7500 0.2783 1
V V2 4 0.1869 0.2500 0.5671 1
Se Se3 4 0.1500 0.2500 0.0278 1
O O4 8 0.0949 0.0110 0.0800 1
O O5 8 0.1653 0.5032 0.4405 1
O O6 4 0.0379 0.7500 0.3699 1
O O7 4 0.1312 0.2500 0.7833 1
O O8 4 0.2253 0.7500 0.1285 1
] | 2.125 | 0.0 | 0.4686 | 0.0 |
MP | OsXe(O2F3)2 | data_[Os2Xe2O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3552]
_cell_length_b [8.0693]
_cell_length_c [9.6336]
_cell_angle_alpha [80.7711]
_cell_angle_beta [81.6105]
_cell_angle_gamma [87.9333]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [OsXe(O2F3)2]
_chemical_formula_sum '[Os2 Xe2 O8 F12]'
_cell_volume [406.4724]
_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
[
Os Os0 2 0.1207 0.6656 0.3654 1
Xe Xe1 2 0.4412 0.7786 0.8373 1
O O2 2 0.0166 0.7243 0.2051 1
O O3 2 0.0620 0.2110 0.5297 1
O O4 2 0.2664 0.9510 0.9104 1
O O5 2 0.4110 0.7544 0.3463 1
F F6 2 0.1363 0.6264 0.8764 1
F F7 2 0.1778 0.5136 0.5649 1
F F8 2 0.2322 0.0887 0.2121 1
F F9 2 0.2713 0.4561 0.3102 1
F F10 2 0.3582 0.8620 0.6385 1
F F11 2 0.4580 0.3222 0.9699 1
] | 2.617 | 0.161 | 0.5161 | 0.133 |
MP | Ce4ZrO10 | data_[Ce8Zr2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8153]
_cell_length_b [3.8153]
_cell_length_c [27.0944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ce4ZrO10]
_chemical_formula_sum '[Ce8 Zr2 O20]'
_cell_volume [394.3989]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.1991 1
Ce Ce1 4 0.0000 0.0000 0.4027 1
Zr Zr2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.5000 0.0463 1
O O4 8 0.0000 0.5000 0.1481 1
O O5 4 0.0000 0.5000 0.2500 1
] | 2.041 | 0.036 | 0.4596 | 0.042 |
MP | Mn(GaSe2)2 | data_[Mn2Ga4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.5635]
_cell_length_b [5.5635]
_cell_length_c [11.7093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Mn(GaSe2)2]
_chemical_formula_sum '[Mn2 Ga4 Se8]'
_cell_volume [362.4331]
_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 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.5000 0.2500 1
Se Se2 8 0.2344 0.2344 0.3769 1
] | 0.039 | 0.013 | 0.031 | 0.0188 |
MP | Li4Ni5Sn(PO4)6 | data_[Li4Ni5Sn1P6O24]
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
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4295]
_cell_length_b [8.5065]
_cell_length_c [8.5077]
_cell_angle_alpha [62.6533]
_cell_angle_beta [62.9441]
_cell_angle_gamma [62.8863]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ni5Sn(PO4)6]
_chemical_formula_sum '[Li4 Ni5 Sn1 P6 O24]'
_cell_volume [458.4791]
_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 0.1492 0.7010 0.3671 1
Li Li1 1 0.2547 0.6409 0.8560 1
Li Li2 1 0.3686 0.1493 0.7033 1
Li Li3 1 0.7065 0.3617 0.1541 1
Ni Ni4 1 0.3544 0.3508 0.3513 1
Ni Ni5 1 0.5084 0.5014 0.5007 1
Ni Ni6 1 0.6433 0.6477 0.6459 1
Ni Ni7 1 0.8576 0.8535 0.8527 1
Ni Ni8 1 0.9887 0.9960 0.9973 1
Sn Sn9 1 0.1461 0.1489 0.1511 1
P P10 1 0.0568 0.4601 0.7520 1
P P11 1 0.2535 0.9464 0.5585 1
P P12 1 0.4476 0.7480 0.0440 1
P P13 1 0.5613 0.2502 0.9452 1
P P14 1 0.7499 0.0465 0.4574 1
P P15 1 0.9409 0.5588 0.2569 1
O O16 1 0.0480 0.5970 0.8263 1
O O17 1 0.0845 0.2497 0.8982 1
O O18 1 0.1017 0.5174 0.3224 1
O O19 1 0.1025 0.9247 0.7543 1
O O20 1 0.1866 0.9820 0.3981 1
O O21 1 0.2392 0.8980 0.0895 1
O O22 1 0.2487 0.4415 0.5874 1
O O23 1 0.3173 0.1046 0.5214 1
O O24 1 0.3997 0.1785 0.9857 1
O O25 1 0.4000 0.7489 0.5724 1
O O26 1 0.4445 0.5889 0.2389 1
O O27 1 0.4485 0.6918 0.8973 1
O O28 1 0.5241 0.3139 0.1038 1
O O29 1 0.5513 0.4130 0.7600 1
O O30 1 0.5910 0.2436 0.4451 1
O O31 1 0.6045 0.8205 0.9850 1
O O32 1 0.6868 0.8942 0.4841 1
O O33 1 0.7489 0.5685 0.4084 1
O O34 1 0.7521 0.0962 0.9252 1
O O35 1 0.8341 0.0078 0.5984 1
O O36 1 0.8872 0.5081 0.7023 1
O O37 1 0.8951 0.0856 0.2444 1
O O38 1 0.9399 0.7437 0.0919 1
O O39 1 0.9761 0.3978 0.1892 1
] | 1.713 | 0.085 | 0.4215 | 0.082 |
MP | K2NaAlP2 | data_[K8Na4Al4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.6665]
_cell_length_b [14.7010]
_cell_length_c [6.3180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2NaAlP2]
_chemical_formula_sum '[K8 Na4 Al4 P8]'
_cell_volume [619.1898]
_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 0.2438 0.3236 0.5000 1
Na Na1 4 0.0000 0.5000 0.2500 1
Al Al2 4 0.0000 0.0000 0.2500 1
P P3 8 0.1971 0.9088 0.0000 1
] | 1.493 | 0.0 | 0.3927 | 0.0 |
MP | Ho2Hf2O7 | data_[Ho16Hf16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4780]
_cell_length_b [10.4780]
_cell_length_c [10.4780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ho2Hf2O7]
_chemical_formula_sum '[Ho16 Hf16 O56]'
_cell_volume [1150.3756]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 16 0.1250 0.1250 0.6250 1
Hf Hf1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2138 1
O O3 8 0.0000 0.0000 0.5000 1
] | 3.116 | 0.014 | 0.5573 | 0.0199 |
MP | ZnAgPO4 | data_[Zn8Ag8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3908]
_cell_length_b [10.2929]
_cell_length_c [10.2990]
_cell_angle_alpha [60.1330]
_cell_angle_beta [89.4595]
_cell_angle_gamma [89.7427]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnAgPO4]
_chemical_formula_sum '[Zn8 Ag8 P8 O32]'
_cell_volume [771.3102]
_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
[
Zn Zn0 1 0.2559 0.6682 0.6652 1
Zn Zn1 1 0.3045 0.1482 0.1801 1
Zn Zn2 1 0.3052 0.6717 0.1474 1
Zn Zn3 1 0.3077 0.1805 0.6724 1
Zn Zn4 1 0.7560 0.3339 0.3344 1
Zn Zn5 1 0.8049 0.3286 0.8525 1
Zn Zn6 1 0.8050 0.8185 0.3277 1
Zn Zn7 1 0.8075 0.8512 0.8209 1
Ag Ag8 1 0.4750 0.5105 0.9727 1
Ag Ag9 1 0.4752 0.9747 0.5165 1
Ag Ag10 1 0.4772 0.5173 0.5087 1
Ag Ag11 1 0.4825 0.0006 0.0006 1
Ag Ag12 1 0.9723 0.4857 0.4907 1
Ag Ag13 1 0.9766 0.0254 0.4836 1
Ag Ag14 1 0.9785 0.4903 0.0298 1
Ag Ag15 1 0.9825 0.0006 0.0002 1
P P16 1 0.1741 0.3356 0.3333 1
P P17 1 0.1855 0.8154 0.3226 1
P P18 1 0.1873 0.3254 0.8600 1
P P19 1 0.1875 0.8612 0.8162 1
P P20 1 0.6741 0.6679 0.6644 1
P P21 1 0.6842 0.6770 0.1384 1
P P22 1 0.6878 0.1396 0.1857 1
P P23 1 0.6883 0.1836 0.6777 1
O O24 1 0.0224 0.3280 0.9306 1
O O25 1 0.0230 0.7451 0.3169 1
O O26 1 0.0249 0.9354 0.7451 1
O O27 1 0.1950 0.1851 0.8402 1
O O28 1 0.1957 0.8402 0.9765 1
O O29 1 0.1974 0.8273 0.4665 1
O O30 1 0.1980 0.9755 0.1834 1
O O31 1 0.2046 0.7049 0.8286 1
O O32 1 0.2093 0.4676 0.7038 1
O O33 1 0.2161 0.1881 0.3331 1
O O34 1 0.2390 0.4731 0.1877 1
O O35 1 0.2425 0.3339 0.4735 1
O O36 1 0.3191 0.3155 0.9710 1
O O37 1 0.3201 0.7133 0.3152 1
O O38 1 0.3221 0.9707 0.7149 1
O O39 1 0.4906 0.6858 0.6507 1
O O40 1 0.5224 0.0707 0.2571 1
O O41 1 0.5228 0.6830 0.0613 1
O O42 1 0.5250 0.2557 0.6800 1
O O43 1 0.6945 0.8162 0.1600 1
O O44 1 0.6954 0.5332 0.2942 1
O O45 1 0.6966 0.0235 0.8168 1
O O46 1 0.6972 0.1589 0.0260 1
O O47 1 0.7063 0.1707 0.5341 1
O O48 1 0.7098 0.2956 0.1723 1
O O49 1 0.7148 0.5205 0.8114 1
O O50 1 0.7392 0.6598 0.5266 1
O O51 1 0.7437 0.8062 0.6664 1
O O52 1 0.8187 0.0272 0.2877 1
O O53 1 0.8205 0.6836 0.0304 1
O O54 1 0.8220 0.2845 0.6863 1
O O55 1 0.9903 0.3499 0.3367 1
] | 1.895 | 0.031 | 0.4433 | 0.0374 |
MP | Sc2O3 | data_[Sc12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.3707]
_cell_length_b [5.3707]
_cell_length_c [14.3854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sc2O3]
_chemical_formula_sum '[Sc12 O18]'
_cell_volume [359.3527]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 12 0.0000 0.0000 0.1443 1
O O1 18 0.0000 0.2999 0.7500 1
] | 4.128 | 0.036 | 0.6255 | 0.042 |
MP | KFeBr3 | data_[K4Fe4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5261]
_cell_length_b [4.0663]
_cell_length_c [15.0770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KFeBr3]
_chemical_formula_sum '[K4 Fe4 Br12]'
_cell_volume [584.0147]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0488 0.7500 0.3251 1
Fe Fe1 4 0.1618 0.2500 0.0499 1
Br Br2 4 0.0191 0.2500 0.9027 1
Br Br3 4 0.1807 0.2500 0.4930 1
Br Br4 4 0.2362 0.7500 0.7036 1
] | 0.076 | 0.052 | 0.0522 | 0.056 |
MP | Li4Cr2Fe3Sb3O16 | data_[Li4Cr2Fe3Sb3O16]
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
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1198]
_cell_length_b [6.1463]
_cell_length_c [9.7115]
_cell_angle_alpha [91.3520]
_cell_angle_beta [90.4541]
_cell_angle_gamma [119.3392]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Cr2Fe3Sb3O16]
_chemical_formula_sum '[Li4 Cr2 Fe3 Sb3 O16]'
_cell_volume [318.2665]
_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 0.0129 0.0201 0.4964 1
Li Li1 1 0.0145 0.0286 0.0141 1
Li Li2 1 0.3424 0.6758 0.1187 1
Li Li3 1 0.6757 0.3505 0.5972 1
Cr Cr4 1 0.3210 0.6533 0.5057 1
Cr Cr5 1 0.6557 0.3076 0.0244 1
Fe Fe6 1 0.1679 0.3356 0.7851 1
Fe Fe7 1 0.3349 0.1656 0.2882 1
Fe Fe8 1 0.8270 0.1651 0.2879 1
Sb Sb9 1 0.1688 0.8306 0.7857 1
Sb Sb10 1 0.6615 0.8299 0.7850 1
Sb Sb11 1 0.8259 0.6539 0.2866 1
O O12 1 0.0412 0.5343 0.6590 1
O O13 1 0.1500 0.8186 0.4023 1
O O14 1 0.1562 0.3300 0.4037 1
O O15 1 0.3188 0.1452 0.9010 1
O O16 1 0.3448 0.6854 0.8994 1
O O17 1 0.4800 0.9672 0.6619 1
O O18 1 0.4937 0.5345 0.6583 1
O O19 1 0.5288 0.0419 0.1565 1
O O20 1 0.5333 0.4896 0.1504 1
O O21 1 0.6651 0.8264 0.4008 1
O O22 1 0.6840 0.3481 0.3983 1
O O23 1 0.8253 0.1451 0.8990 1
O O24 1 0.8436 0.6813 0.8961 1
O O25 1 0.9585 0.4758 0.1551 1
O O26 1 0.9790 0.9786 0.1936 1
O O27 1 0.9890 0.9815 0.6818 1
] | 0.922 | 0.062 | 0.3003 | 0.0643 |
MP | Ba2Na2Zr2Si6O23 | data_[Ba8Na8Zr8Si24O92]
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
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3334]
_cell_length_b [12.4789]
_cell_length_c [16.4918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2Na2Zr2Si6O23]
_chemical_formula_sum '[Ba8 Na8 Zr8 Si24 O92]'
_cell_volume [2161.2787]
_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 0.3408 0.5387 0.0229 1
Ba Ba1 4 0.3420 0.5403 0.3186 1
Na Na2 4 0.0690 0.6017 0.4495 1
Na Na3 4 0.4085 0.2494 0.9537 1
Zr Zr4 4 0.0780 0.7458 0.7862 1
Zr Zr5 4 0.4167 0.2357 0.7094 1
Si Si6 4 0.0003 0.0019 0.3254 1
Si Si7 4 0.1315 0.1919 0.4760 1
Si Si8 4 0.1318 0.1896 0.6599 1
Si Si9 4 0.3551 0.6675 0.5365 1
Si Si10 4 0.3578 0.6674 0.8202 1
Si Si11 4 0.3816 0.5220 0.6910 1
O O12 4 0.0425 0.5862 0.5919 1
O O13 4 0.0566 0.2318 0.1844 1
O O14 4 0.0604 0.2279 0.8766 1
O O15 4 0.0777 0.2158 0.5410 1
O O16 4 0.0800 0.5873 0.2673 1
O O17 4 0.0861 0.5842 0.8197 1
O O18 4 0.0997 0.0655 0.4359 1
O O19 4 0.1029 0.0617 0.6678 1
O O20 4 0.2237 0.7273 0.4445 1
O O21 4 0.2319 0.7333 0.7854 1
O O22 4 0.2409 0.6068 0.1203 1
O O23 4 0.2740 0.1034 0.9158 1
O O24 4 0.2765 0.1021 0.3603 1
O O25 4 0.2863 0.1945 0.5521 1
O O26 4 0.2867 0.1948 0.7374 1
O O27 4 0.3033 0.5713 0.5733 1
O O28 4 0.3094 0.5689 0.7360 1
O O29 4 0.3752 0.1066 0.1869 1
O O30 4 0.4404 0.6133 0.5075 1
O O31 4 0.4421 0.6147 0.9354 1
O O32 4 0.4429 0.7433 0.1283 1
O O33 4 0.4459 0.7448 0.3151 1
O O34 4 0.4711 0.0647 0.7375 1
] | 0.009 | 0.248 | 0.0097 | 0.1824 |
MP | NaInS2 | data_[Na3In3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8581]
_cell_length_b [3.8581]
_cell_length_c [20.1058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaInS2]
_chemical_formula_sum '[Na3 In3 S6]'
_cell_volume [259.1795]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
In In1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2600 1
] | 1.838 | 0.0 | 0.4367 | 0.0 |
MP | PrS2 | data_[Pr4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1918]
_cell_length_b [4.0858]
_cell_length_c [8.1217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrS2]
_chemical_formula_sum '[Pr4 S8]'
_cell_volume [271.8368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2761 0.7117 0.6296 1
S S1 4 0.0025 0.1551 0.6070 1
S S2 4 0.3662 0.2383 0.8745 1
] | 0.346 | 0.0 | 0.1599 | 0.0 |
MP | Ba2GaS4 | data_[Ba16Ga8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8701]
_cell_length_b [6.2921]
_cell_length_c [20.1440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2GaS4]
_chemical_formula_sum '[Ba16 Ga8 S32]'
_cell_volume [1580.6175]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1049 0.7356 0.7135 1
Ba Ba1 4 0.1461 0.2422 0.5489 1
Ba Ba2 4 0.3834 0.7353 0.5373 1
Ba Ba3 4 0.4731 0.7309 0.8124 1
Ga Ga4 4 0.1173 0.6828 0.4014 1
Ga Ga5 4 0.3031 0.1875 0.3994 1
S S6 4 0.0378 0.2357 0.6766 1
S S7 4 0.1164 0.7452 0.5119 1
S S8 4 0.1317 0.1821 0.8844 1
S S9 4 0.2691 0.6765 0.8735 1
S S10 4 0.3138 0.5987 0.1729 1
S S11 4 0.3141 0.5656 0.6724 1
S S12 4 0.3873 0.2328 0.5150 1
S S13 4 0.4185 0.2255 0.8359 1
] | 1.892 | 0.0 | 0.443 | 0.0 |
MP | ZnSbRu2 | data_[Zn2Sb2Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0445]
_cell_length_b [10.7674]
_cell_length_c [15.2178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZnSbRu2]
_chemical_formula_sum '[Zn2 Sb2 Ru4]'
_cell_volume [1645.8589]
_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 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.5000 1
Ru Ru2 4 0.2424 0.5000 0.5000 1
] | 0.011 | 2.927 | 0.0114 | 0.7823 |
MP | ZrCd2H12(O3F4)2 | data_[Zr4Cd8H48O24F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cd 1.6900 1.5500 1.0900
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 [C2/c]
_cell_length_a [11.6179]
_cell_length_b [8.3792]
_cell_length_c [12.8306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrCd2H12(O3F4)2]
_chemical_formula_sum '[Zr4 Cd8 H48 O24 F32]'
_cell_volume [1164.2680]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.2352 0.2500 1
Cd Cd1 8 0.1781 0.1139 0.7113 1
H H2 8 0.0399 0.3051 0.5331 1
H H3 8 0.0539 0.4072 0.6422 1
H H4 8 0.1188 0.2316 0.8893 1
H H5 8 0.1348 0.0393 0.4802 1
H H6 8 0.2244 0.4068 0.4520 1
H H7 8 0.2357 0.3309 0.8965 1
O O8 8 0.0295 0.6994 0.1066 1
O O9 8 0.1966 0.2248 0.8747 1
O O10 8 0.2055 0.0284 0.5525 1
F F11 8 0.0097 0.0334 0.3575 1
F F12 8 0.0879 0.3149 0.4194 1
F F13 8 0.1077 0.4309 0.2266 1
F F14 8 0.1850 0.1484 0.2857 1
] | 4.528 | 0.0 | 0.6484 | 0.0 |
MP | KCaSiHO4 | data_[K2Ca2Si2H2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6081]
_cell_length_b [7.5392]
_cell_length_c [5.6563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KCaSiHO4]
_chemical_formula_sum '[K2 Ca2 Si2 H2 O8]'
_cell_volume [209.9731]
_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 0.3542 0.7668 0.7208 1
Ca Ca1 2 0.0048 0.0151 0.9930 1
Si Si2 2 0.3189 0.2546 0.6246 1
H H3 2 0.0401 0.4975 0.5351 1
O O4 2 0.1876 0.2598 0.2944 1
O O5 2 0.1911 0.0896 0.7180 1
O O6 2 0.1916 0.4377 0.7064 1
O O7 2 0.3490 0.7620 0.2159 1
] | 4.351 | 0.016 | 0.6385 | 0.0221 |
MP | LuScO3 | data_[Lu6Sc6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.1090]
_cell_length_b [6.1090]
_cell_length_c [12.1143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [LuScO3]
_chemical_formula_sum '[Lu6 Sc6 O18]'
_cell_volume [391.5343]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.3333 0.6667 0.2327 1
Lu Lu1 2 0.0000 0.0000 0.2708 1
Sc Sc2 6 0.0000 0.3334 0.9987 1
O O3 6 0.0000 0.3063 0.1690 1
O O4 6 0.0000 0.3613 0.8301 1
O O5 4 0.3333 0.6667 0.0218 1
O O6 2 0.0000 0.0000 0.4699 1
] | 3.085 | 0.04 | 0.5549 | 0.0456 |
MP | Mg14MnSiO16 | data_[Mg14Mn1Si1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.3064]
_cell_length_b [8.6007]
_cell_length_c [8.6298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14MnSiO16]
_chemical_formula_sum '[Mg14 Mn1 Si1 O16]'
_cell_volume [319.6320]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2498 0.2523 1
Mg Mg1 2 0.5000 0.0000 0.2518 1
Mg Mg2 2 0.5000 0.2491 0.0000 1
Mg Mg3 2 0.5000 0.2496 0.5000 1
Mg Mg4 2 0.5000 0.5000 0.2530 1
Mg Mg5 1 0.0000 0.0000 0.5000 1
Mg Mg6 1 0.0000 0.5000 0.5000 1
Mn Mn7 1 0.0000 0.0000 0.0000 1
Si Si8 1 0.0000 0.5000 0.0000 1
O O9 4 0.5000 0.2503 0.2486 1
O O10 2 0.0000 0.0000 0.2587 1
O O11 2 0.0000 0.2478 0.0000 1
O O12 2 0.0000 0.2487 0.5000 1
O O13 2 0.0000 0.5000 0.2630 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 0.279 | 0.181 | 0.1375 | 0.145 |
MP | CoH20S2N6ClO4 | data_[Co4H80S8N24Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1980]
_cell_length_b [13.8759]
_cell_length_c [12.8892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH20S2N6ClO4]
_chemical_formula_sum '[Co4 H80 S8 N24 Cl4 O16]'
_cell_volume [1287.3151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.5000 1
Co Co1 2 0.5000 0.0000 0.0000 1
H H2 4 0.0221 0.0704 0.6796 1
H H3 4 0.0645 0.2430 0.7957 1
H H4 4 0.1000 0.6466 0.8929 1
H H5 4 0.1299 0.1443 0.5974 1
H H6 4 0.1358 0.0875 0.3449 1
H H7 4 0.1411 0.7311 0.2288 1
H H8 4 0.1567 0.6084 0.1316 1
H H9 4 0.1915 0.0810 0.0400 1
H H10 4 0.2042 0.5739 0.5677 1
H H11 4 0.2296 0.0862 0.9139 1
H H12 4 0.2525 0.1197 0.4525 1
H H13 4 0.2732 0.6140 0.0233 1
H H14 4 0.2912 0.0141 0.3953 1
H H15 4 0.2925 0.6489 0.4798 1
H H16 4 0.3035 0.5199 0.1007 1
H H17 4 0.3350 0.5550 0.3379 1
H H18 4 0.3360 0.1625 0.9953 1
H H19 4 0.3791 0.6461 0.5978 1
H H20 4 0.4490 0.0936 0.1708 1
H H21 4 0.4993 0.0196 0.8019 1
S S22 4 0.4216 0.2413 0.7740 1
S S23 4 0.4987 0.6845 0.8626 1
N N24 4 0.0142 0.1016 0.6070 1
N N25 4 0.1895 0.0633 0.4142 1
N N26 4 0.2060 0.5673 0.0718 1
N N27 4 0.2931 0.0923 0.9851 1
N N28 4 0.3254 0.6029 0.5397 1
N N29 4 0.4714 0.5359 0.3523 1
Cl Cl30 4 0.0079 0.5373 0.3242 1
O O31 4 0.0584 0.7494 0.1720 1
O O32 4 0.3140 0.7254 0.8909 1
O O33 4 0.3612 0.2100 0.5556 1
O O34 4 0.4864 0.5771 0.8536 1
] | 2.682 | 0.045 | 0.5219 | 0.0501 |
MP | SbN | data_[Sb50N50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [15.3198]
_cell_length_b [15.3428]
_cell_length_c [16.8870]
_cell_angle_alpha [95.6792]
_cell_angle_beta [94.0404]
_cell_angle_gamma [93.0866]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SbN]
_chemical_formula_sum '[Sb50 N50]'
_cell_volume [3932.5503]
_cell_formula_units_Z [50]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 1 0.0214 0.5024 0.5427 1
Sb Sb1 1 0.0314 0.6391 0.9174 1
Sb Sb2 1 0.0352 0.3036 0.9769 1
Sb Sb3 1 0.0496 0.3528 0.1481 1
Sb Sb4 1 0.0682 0.4569 0.7836 1
Sb Sb5 1 0.0776 0.5408 0.1457 1
Sb Sb6 1 0.0848 0.1574 0.4251 1
Sb Sb7 1 0.1251 0.6690 0.7295 1
Sb Sb8 1 0.1261 0.4758 0.9809 1
Sb Sb9 1 0.2074 0.4540 0.6717 1
Sb Sb10 1 0.2152 0.3908 0.4654 1
Sb Sb11 1 0.2372 0.5892 0.3177 1
Sb Sb12 1 0.2734 0.2255 0.5464 1
Sb Sb13 1 0.2866 0.4875 0.1074 1
Sb Sb14 1 0.2919 0.6282 0.0007 1
Sb Sb15 1 0.3147 0.8521 0.5984 1
Sb Sb16 1 0.3170 0.3988 0.2568 1
Sb Sb17 1 0.3553 0.5893 0.7693 1
Sb Sb18 1 0.3889 0.6613 0.6222 1
Sb Sb19 1 0.4085 0.1307 0.3631 1
Sb Sb20 1 0.4131 0.8253 0.7970 1
Sb Sb21 1 0.4506 0.6810 0.9548 1
Sb Sb22 1 0.4510 0.1238 0.5804 1
Sb Sb23 1 0.4621 0.3304 0.5129 1
Sb Sb24 1 0.4844 0.4734 0.3840 1
Sb Sb25 1 0.4862 0.2585 0.2529 1
Sb Sb26 1 0.5510 0.8747 0.5923 1
Sb Sb27 1 0.5755 0.6910 0.6261 1
Sb Sb28 1 0.5780 0.2186 0.3969 1
Sb Sb29 1 0.5949 0.8254 0.7565 1
Sb Sb30 1 0.6254 0.4438 0.5989 1
Sb Sb31 1 0.6305 0.1002 0.5275 1
Sb Sb32 1 0.6307 0.2601 0.6405 1
Sb Sb33 1 0.6649 0.4007 0.2619 1
Sb Sb34 1 0.7021 0.5116 0.4648 1
Sb Sb35 1 0.7443 0.9975 0.6232 1
Sb Sb36 1 0.7628 0.2656 0.3326 1
Sb Sb37 1 0.7933 0.1482 0.8363 1
Sb Sb38 1 0.8187 0.3678 0.4861 1
Sb Sb39 1 0.8321 0.5027 0.2424 1
Sb Sb40 1 0.8461 0.1591 0.6692 1
Sb Sb41 1 0.8627 0.5429 0.9105 1
Sb Sb42 1 0.8664 0.3319 0.1684 1
Sb Sb43 1 0.8674 0.6031 0.7008 1
Sb Sb44 1 0.9026 0.3543 0.8594 1
Sb Sb45 1 0.9084 0.1701 0.4729 1
Sb Sb46 1 0.9164 0.0208 0.5663 1
Sb Sb47 1 0.9224 0.4253 0.6640 1
Sb Sb48 1 0.9516 0.1715 0.2987 1
Sb Sb49 1 0.9698 0.4241 0.3367 1
N N50 1 0.0182 0.8603 0.7576 1
N N51 1 0.0183 0.8140 0.3828 1
N N52 1 0.0229 0.7807 0.1453 1
N N53 1 0.0737 0.8024 0.3444 1
N N54 1 0.0745 0.5927 0.8105 1
N N55 1 0.1328 0.2530 0.7602 1
N N56 1 0.1420 0.4430 0.5594 1
N N57 1 0.1441 0.0595 0.6754 1
N N58 1 0.1649 0.2309 0.8155 1
N N59 1 0.1703 0.0066 0.7094 1
N N60 1 0.1799 0.2560 0.4595 1
N N61 1 0.1935 0.9787 0.3423 1
N N62 1 0.1936 0.0028 0.2823 1
N N63 1 0.2086 0.5439 0.1948 1
N N64 1 0.2272 0.5911 0.7083 1
N N65 1 0.2398 0.2032 0.0220 1
N N66 1 0.2483 0.7793 0.2183 1
N N67 1 0.2897 0.8417 0.2314 1
N N68 1 0.2923 0.2331 0.9890 1
N N69 1 0.3230 0.3530 0.5370 1
N N70 1 0.3273 0.7055 0.3673 1
N N71 1 0.3370 0.5109 0.3315 1
N N72 1 0.3528 0.7763 0.6884 1
N N73 1 0.3803 0.1760 0.4826 1
N N74 1 0.3925 0.7037 0.8420 1
N N75 1 0.4026 0.6895 0.3846 1
N N76 1 0.4223 0.8964 0.1183 1
N N77 1 0.4246 0.8983 0.5634 1
N N78 1 0.4286 0.9684 0.1361 1
N N79 1 0.4459 0.3836 0.2867 1
N N80 1 0.4751 0.6760 0.4027 1
N N81 1 0.4936 0.2559 0.6097 1
N N82 1 0.5789 0.9857 0.9850 1
N N83 1 0.5876 0.8355 0.2432 1
N N84 1 0.5996 0.9264 0.0127 1
N N85 1 0.6144 0.8965 0.2801 1
N N86 1 0.6170 0.4590 0.3662 1
N N87 1 0.7490 0.1218 0.0968 1
N N88 1 0.7823 0.0863 0.0478 1
N N89 1 0.7953 0.2754 0.8669 1
N N90 1 0.8204 0.9332 0.3445 1
N N91 1 0.8428 0.8870 0.2960 1
N N92 1 0.8525 0.6118 0.8151 1
N N93 1 0.8985 0.3014 0.2937 1
N N94 1 0.9200 0.1120 0.8870 1
N N95 1 0.9277 0.0336 0.8914 1
N N96 1 0.9385 0.9602 0.8971 1
N N97 1 0.9425 0.4184 0.4535 1
N N98 1 0.9579 0.7921 0.1153 1
N N99 1 0.9674 0.8555 0.7067 1
] | 0.3 | 0.212 | 0.1447 | 0.1628 |
MP | Mg14MnNiO16 | data_[Mg14Mn1Ni1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5450]
_cell_length_b [8.5450]
_cell_length_c [4.2779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg14MnNiO16]
_chemical_formula_sum '[Mg14 Mn1 Ni1 O16]'
_cell_volume [312.3574]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2523 0.5000 1
Mg Mg1 4 0.2512 0.5000 0.5000 1
Mg Mg2 4 0.2516 0.2516 0.0000 1
Mg Mg3 2 0.0000 0.5000 0.0000 1
Mn Mn4 1 0.0000 0.0000 0.0000 1
Ni Ni5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2577 0.0000 1
O O7 4 0.2498 0.2498 0.5000 1
O O8 4 0.2505 0.5000 0.0000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 1.975 | 0.012 | 0.4524 | 0.0176 |
MP | CaGe(PO4)2 | data_[Ca4Ge4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9414]
_cell_length_b [5.1713]
_cell_length_c [7.8402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaGe(PO4)2]
_chemical_formula_sum '[Ca4 Ge4 P8 O32]'
_cell_volume [576.6783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2155 0.2500 1
Ge Ge1 4 0.2500 0.2500 0.5000 1
P P2 8 0.1413 0.2535 0.7532 1
O O3 8 0.0443 0.2400 0.5868 1
O O4 8 0.1487 0.4939 0.3718 1
O O5 8 0.1526 0.0088 0.8825 1
O O6 8 0.2261 0.2550 0.7086 1
] | 3.903 | 0.011 | 0.6117 | 0.0164 |
MP | H8PtN2(ClO)2 | data_[H16Pt2N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4789]
_cell_length_b [7.6260]
_cell_length_c [6.7745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H8PtN2(ClO)2]
_chemical_formula_sum '[H16 Pt2 N4 Cl4 O4]'
_cell_volume [334.7119]
_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
[
H H0 4 0.1107 0.5654 0.6531 1
H H1 4 0.1310 0.5709 0.9012 1
H H2 4 0.3418 0.5724 0.7627 1
H H3 2 0.1751 0.7500 0.1997 1
H H4 2 0.1780 0.2500 0.4124 1
Pt Pt5 2 0.2060 0.2500 0.7727 1
N N6 4 0.1959 0.5207 0.7728 1
Cl Cl7 2 0.3548 0.2500 0.0907 1
Cl Cl8 2 0.4732 0.7500 0.3908 1
O O9 2 0.0630 0.2500 0.5062 1
O O10 2 0.0718 0.7500 0.0924 1
] | 2.433 | 0.069 | 0.4993 | 0.0698 |
MP | LiFe3(OF3)2 | data_[Li2Fe6O4F12]
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 [P-1]
_cell_length_a [5.1789]
_cell_length_b [7.1517]
_cell_length_c [7.5500]
_cell_angle_alpha [78.9228]
_cell_angle_beta [89.1876]
_cell_angle_gamma [89.7304]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFe3(OF3)2]
_chemical_formula_sum '[Li2 Fe6 O4 F12]'
_cell_volume [274.3937]
_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 0.2139 0.1608 0.1631 1
Fe Fe1 2 0.2420 0.1681 0.6755 1
Fe Fe2 2 0.2602 0.6826 0.6801 1
Fe Fe3 2 0.2862 0.6613 0.1786 1
O O4 2 0.1154 0.9222 0.6892 1
O O5 2 0.4036 0.4228 0.7004 1
F F6 2 0.0415 0.1965 0.9085 1
F F7 2 0.0830 0.4277 0.1931 1
F F8 2 0.0957 0.6870 0.4257 1
F F9 2 0.4079 0.2023 0.4301 1
F F10 2 0.4233 0.9206 0.1914 1
F F11 2 0.4252 0.6862 0.9304 1
] | 1.846 | 0.065 | 0.4376 | 0.0667 |
MP | MoSeS | data_[Mo2Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2580]
_cell_length_b [3.2580]
_cell_length_c [14.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MoSeS]
_chemical_formula_sum '[Mo2 Se2 S2]'
_cell_volume [131.1068]
_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
[
Mo Mo0 2 0.0000 0.0000 0.2578 1
Se Se1 2 0.3333 0.6667 0.1379 1
S S2 2 0.3333 0.6667 0.3652 1
] | 1.203 | 0.013 | 0.3495 | 0.0188 |
MP | SbOF3 | data_[Sb4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7388]
_cell_length_b [7.7391]
_cell_length_c [8.4296]
_cell_angle_alpha [98.5038]
_cell_angle_beta [111.4439]
_cell_angle_gamma [109.8960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SbOF3]
_chemical_formula_sum '[Sb4 O4 F12]'
_cell_volume [365.6722]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.3370 0.1120 0.3943 1
Sb Sb1 2 0.4861 0.4809 0.7918 1
O O2 2 0.4001 0.2322 0.6353 1
O O3 2 0.4726 0.3487 0.3492 1
F F4 2 0.0105 0.0445 0.3023 1
F F5 2 0.1723 0.4465 0.7274 1
F F6 2 0.1901 0.4588 0.0861 1
F F7 2 0.2898 0.9433 0.1835 1
F F8 2 0.3205 0.8775 0.4918 1
F F9 2 0.4449 0.3260 0.9738 1
] | 2.652 | 0.009 | 0.5192 | 0.014 |
MP | LiMo(PO4)2 | data_[Li4Mo4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1653]
_cell_length_b [4.7632]
_cell_length_c [14.1336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMo(PO4)2]
_chemical_formula_sum '[Li4 Mo4 P8 O32]'
_cell_volume [614.2824]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0873 0.7500 1
Mo Mo1 4 0.0000 0.0000 0.0000 1
P P2 8 0.1605 0.4786 0.3820 1
O O3 8 0.0654 0.2031 0.3841 1
O O4 8 0.1017 0.3266 0.9615 1
O O5 8 0.1501 0.3739 0.7890 1
O O6 8 0.1801 0.1065 0.5802 1
] | 1.348 | 0.074 | 0.3719 | 0.0737 |
MP | LiFeSiO4 | data_[Li32Fe32Si32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.7533]
_cell_length_b [9.9722]
_cell_length_c [17.4116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li32 Fe32 Si32 O128]'
_cell_volume [2868.2942]
_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
[
Li Li0 4 0.0247 0.2908 0.9355 1
Li Li1 4 0.0588 0.1746 0.4377 1
Li Li2 4 0.0668 0.0619 0.6875 1
Li Li3 4 0.0964 0.5312 0.6848 1
Li Li4 4 0.2749 0.5420 0.9358 1
Li Li5 4 0.3082 0.9248 0.4370 1
Li Li6 4 0.3120 0.1934 0.1867 1
Li Li7 4 0.3520 0.2841 0.6877 1
Fe Fe8 4 0.1524 0.2169 0.3117 1
Fe Fe9 4 0.1853 0.3123 0.8128 1
Fe Fe10 4 0.1905 0.5746 0.5612 1
Fe Fe11 4 0.2245 0.9633 0.0631 1
Fe Fe12 4 0.4049 0.0311 0.8125 1
Fe Fe13 4 0.4338 0.4359 0.3128 1
Fe Fe14 4 0.4396 0.3219 0.5620 1
Fe Fe15 4 0.4749 0.2118 0.0623 1
Si Si16 4 0.0943 0.4678 0.3737 1
Si Si17 4 0.1230 0.0627 0.8758 1
Si Si18 4 0.1247 0.1854 0.1222 1
Si Si19 4 0.1582 0.2839 0.6239 1
Si Si20 4 0.3425 0.7829 0.8741 1
Si Si21 4 0.3746 0.6882 0.3753 1
Si Si22 4 0.3772 0.4348 0.1225 1
Si Si23 4 0.4054 0.0318 0.6244 1
O O24 4 0.0112 0.4737 0.8820 1
O O25 4 0.0380 0.1460 0.8566 1
O O26 4 0.0433 0.0942 0.1058 1
O O27 4 0.0733 0.2481 0.5463 1
O O28 4 0.0845 0.3048 0.3590 1
O O29 4 0.1103 0.2900 0.0446 1
O O30 4 0.1140 0.4622 0.7972 1
O O31 4 0.1145 0.0361 0.2968 1
O O32 4 0.1399 0.7206 0.7047 1
O O33 4 0.1420 0.0348 0.4570 1
O O34 4 0.1456 0.2280 0.7076 1
O O35 4 0.1715 0.5528 0.1333 1
O O36 4 0.1743 0.4977 0.9567 1
O O37 4 0.1973 0.1691 0.8893 1
O O38 4 0.2047 0.0923 0.1347 1
O O39 4 0.2355 0.2113 0.6107 1
O O40 4 0.2590 0.7274 0.8828 1
O O41 4 0.2893 0.3938 0.8561 1
O O42 4 0.2952 0.6549 0.6068 1
O O43 4 0.3219 0.0008 0.0443 1
O O44 4 0.3351 0.0541 0.3587 1
O O45 4 0.3597 0.2890 0.2966 1
O O46 4 0.3599 0.4578 0.5459 1
O O47 4 0.3694 0.2124 0.7978 1
O O48 4 0.3867 0.0283 0.2039 1
O O49 4 0.3928 0.2141 0.9564 1
O O50 4 0.3990 0.4766 0.7081 1
O O51 4 0.4213 0.1945 0.6349 1
O O52 4 0.4230 0.2526 0.4565 1
O O53 4 0.4482 0.4200 0.8893 1
O O54 4 0.4565 0.3414 0.1331 1
O O55 4 0.4837 0.0400 0.1125 1
] | 2.977 | 0.333 | 0.5464 | 0.2246 |
MP | V5(FeO6)2 | data_[V20Fe8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6590]
_cell_length_b [7.1178]
_cell_length_c [21.2722]
_cell_angle_alpha [91.0942]
_cell_angle_beta [93.3355]
_cell_angle_gamma [110.3698]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V5(FeO6)2]
_chemical_formula_sum '[V20 Fe8 O48]'
_cell_volume [942.7740]
_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 1 0.1013 0.2690 0.1379 1
V V1 1 0.1016 0.3057 0.5142 1
V V2 1 0.1176 0.8251 0.1467 1
V V3 1 0.1203 0.7854 0.4811 1
V V4 1 0.1440 0.2318 0.7965 1
V V5 1 0.2480 0.1346 0.6547 1
V V6 1 0.2626 0.8215 0.7887 1
V V7 1 0.2656 0.1210 0.3477 1
V V8 1 0.3352 0.1174 0.0206 1
V V9 1 0.4075 0.5879 0.4184 1
V V10 1 0.4653 0.6341 0.8914 1
V V11 1 0.6202 0.4024 0.5710 1
V V12 1 0.7119 0.9320 0.7870 1
V V13 1 0.7192 0.9569 0.4733 1
V V14 1 0.7238 0.9641 0.1502 1
V V15 1 0.7858 0.1205 0.6316 1
V V16 1 0.7859 0.1423 0.3114 1
V V17 1 0.8059 0.0668 0.9810 1
V V18 1 0.8786 0.6690 0.6795 1
V V19 1 0.9502 0.6617 0.2936 1
Fe Fe20 1 0.3619 0.6855 0.0492 1
Fe Fe21 1 0.4158 0.7650 0.6248 1
Fe Fe22 1 0.4384 0.6803 0.2483 1
Fe Fe23 1 0.5375 0.2982 0.2181 1
Fe Fe24 1 0.6479 0.3657 0.8039 1
Fe Fe25 1 0.7547 0.4036 0.4226 1
Fe Fe26 1 0.7801 0.4499 0.0923 1
Fe Fe27 1 0.9569 0.7921 0.8981 1
O O28 1 0.0175 0.0388 0.1868 1
O O29 1 0.0372 0.9672 0.8114 1
O O30 1 0.0580 0.0529 0.4844 1
O O31 1 0.0698 0.9827 0.9727 1
O O32 1 0.0818 0.8550 0.3577 1
O O33 1 0.0845 0.2105 0.3068 1
O O34 1 0.0868 0.5284 0.0917 1
O O35 1 0.0915 0.2620 0.6001 1
O O36 1 0.1090 0.5149 0.4494 1
O O37 1 0.1522 0.7134 0.2321 1
O O38 1 0.1558 0.7537 0.5596 1
O O39 1 0.1900 0.7225 0.8679 1
O O40 1 0.1963 0.7614 0.7032 1
O O41 1 0.2475 0.0902 0.1018 1
O O42 1 0.2886 0.3515 0.8620 1
O O43 1 0.3138 0.2878 0.7331 1
O O44 1 0.3236 0.4320 0.1870 1
O O45 1 0.3843 0.5907 0.9657 1
O O46 1 0.3954 0.4447 0.5198 1
O O47 1 0.4037 0.6465 0.3399 1
O O48 1 0.4044 0.8433 0.4579 1
O O49 1 0.4187 0.3187 0.4068 1
O O50 1 0.4380 0.8323 0.1353 1
O O51 1 0.4628 0.6910 0.7967 1
O O52 1 0.4736 0.1458 0.2948 1
O O53 1 0.4821 0.1527 0.6041 1
O O54 1 0.4961 0.0588 0.8041 1
O O55 1 0.4977 0.9671 0.0060 1
O O56 1 0.5281 0.3633 0.0387 1
O O57 1 0.6109 0.6066 0.6260 1
O O58 1 0.6350 0.9717 0.6930 1
O O59 1 0.6573 0.9419 0.2419 1
O O60 1 0.6913 0.5943 0.2500 1
O O61 1 0.6990 0.9459 0.5585 1
O O62 1 0.7121 0.5513 0.8817 1
O O63 1 0.7156 0.9019 0.8974 1
O O64 1 0.7290 0.6998 0.4498 1
O O65 1 0.7466 0.0983 0.4026 1
O O66 1 0.7710 0.2717 0.1646 1
O O67 1 0.7897 0.6384 0.7536 1
O O68 1 0.7922 0.3301 0.5164 1
O O69 1 0.8085 0.7207 0.1207 1
O O70 1 0.8400 0.4086 0.6435 1
O O71 1 0.8612 0.4347 0.3361 1
O O72 1 0.8644 0.1027 0.0754 1
O O73 1 0.8751 0.2986 0.9609 1
O O74 1 0.8993 0.2620 0.7817 1
O O75 1 0.9690 0.9514 0.6590 1
] | 0.482 | 0.233 | 0.2001 | 0.1743 |
MP | SiO2 | data_[Si64O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [13.0461]
_cell_length_b [13.0461]
_cell_length_c [25.7134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si64 O128]'
_cell_volume [4376.4738]
_cell_formula_units_Z [64]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1177 0.1185 0.4381 1
Si Si1 16 0.2489 0.3071 0.4036 1
Si Si2 16 0.3773 0.3820 0.1900 1
Si Si3 8 0.1216 0.5000 0.4383 1
Si Si4 8 0.3779 0.3785 0.0000 1
O O5 16 0.1642 0.3974 0.4099 1
O O6 16 0.1945 0.1951 0.4073 1
O O7 16 0.3041 0.3145 0.3471 1
O O8 16 0.3208 0.3349 0.0514 1
O O9 8 0.0000 0.1347 0.4177 1
O O10 8 0.0000 0.1536 0.0716 1
O O11 8 0.1226 0.1459 0.5000 1
O O12 8 0.3416 0.5000 0.1786 1
O O13 8 0.3514 0.3514 0.2500 1
O O14 8 0.3716 0.5000 0.3212 1
O O15 4 0.0000 0.5000 0.4324 1
O O16 4 0.1494 0.5000 0.5000 1
O O17 4 0.3528 0.5000 0.5000 1
O O18 4 0.3645 0.5000 0.0000 1
] | 5.697 | 0.028 | 0.706 | 0.0345 |
MP | KSrAs(H4O3)4 | data_[K4Sr4As4H64O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [7.1910]
_cell_length_b [7.1910]
_cell_length_c [23.6497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [KSrAs(H4O3)4]
_chemical_formula_sum '[K4 Sr4 As4 H64 O48]'
_cell_volume [1222.9389]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.3398 1
Sr Sr1 4 0.0000 0.0000 0.5005 1
As As2 4 0.0000 0.0000 0.9224 1
H H3 16 0.1093 0.3575 0.4159 1
H H4 16 0.1101 0.1458 0.6845 1
H H5 16 0.1723 0.2239 0.0155 1
H H6 16 0.1761 0.2844 0.0789 1
O O7 16 0.2400 0.2596 0.7962 1
O O8 8 0.0000 0.2019 0.9626 1
O O9 8 0.0000 0.2231 0.6755 1
O O10 8 0.0000 0.2858 0.4287 1
O O11 8 0.0000 0.2985 0.1327 1
] | 4.301 | 0.0 | 0.6356 | 0.0 |
MP | Ca6Te3N2 | data_[Ca36Te18N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.0993]
_cell_length_b [12.0993]
_cell_length_c [13.1564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca6Te3N2]
_chemical_formula_sum '[Ca36 Te18 N12]'
_cell_volume [1667.9686]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 36 0.0226 0.1594 0.8812 1
Te Te1 18 0.0000 0.3745 0.7500 1
N N2 6 0.0000 0.0000 0.0000 1
N N3 6 0.0000 0.0000 0.2500 1
] | 1.843 | 0.0 | 0.4372 | 0.0 |
MP | CsTeSe3 | data_[Cs4Te4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7116]
_cell_length_b [6.8673]
_cell_length_c [13.8164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsTeSe3]
_chemical_formula_sum '[Cs4 Te4 Se12]'
_cell_volume [727.4769]
_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 0.1438 0.1125 0.3608 1
Te Te1 4 0.3742 0.5642 0.6269 1
Se Se2 4 0.1189 0.5935 0.4730 1
Se Se3 4 0.3513 0.0041 0.7097 1
Se Se4 4 0.4523 0.1999 0.5839 1
] | 0.984 | 0.0 | 0.312 | 0.0 |
MP | Ca2Ge | data_[Ca8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6781]
_cell_length_b [4.8555]
_cell_length_c [9.1006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2Ge]
_chemical_formula_sum '[Ca8 Ge4]'
_cell_volume [339.2791]
_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 0.0198 0.2500 0.8228 1
Ca Ca1 4 0.1535 0.2500 0.4259 1
Ge Ge2 4 0.2477 0.7500 0.6056 1
] | 0.3 | 0.002 | 0.1447 | 0.0042 |
MP | Li7V3P8O29 | data_[Li28V12P32O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.9771]
_cell_length_b [9.8131]
_cell_length_c [13.8351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li7V3P8O29]
_chemical_formula_sum '[Li28 V12 P32 O116]'
_cell_volume [2304.8958]
_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 0.0504 0.2867 0.9384 1
Li Li1 8 0.1179 0.2192 0.4392 1
Li Li2 8 0.1693 0.0672 0.0605 1
Li Li3 4 0.0000 0.0000 0.0000 1
V V4 8 0.2186 0.2171 0.2508 1
V V5 4 0.0000 0.4364 0.7500 1
P P6 8 0.0442 0.2690 0.1577 1
P P7 8 0.1134 0.1996 0.6571 1
P P8 8 0.1575 0.0684 0.8433 1
P P9 8 0.1686 0.4994 0.3733 1
O O10 8 0.0005 0.2169 0.4340 1
O O11 8 0.0411 0.2900 0.6555 1
O O12 8 0.0473 0.4219 0.1650 1
O O13 8 0.0964 0.4176 0.8358 1
O O14 8 0.1032 0.0998 0.7502 1
O O15 8 0.1123 0.1123 0.9332 1
O O16 8 0.1155 0.1088 0.5670 1
O O17 8 0.1288 0.2061 0.1609 1
O O18 8 0.1626 0.3507 0.3314 1
O O19 8 0.1682 0.0866 0.3436 1
O O20 8 0.1730 0.4947 0.4816 1
O O21 8 0.1904 0.2809 0.6722 1
O O22 8 0.2347 0.1442 0.8295 1
O O23 8 0.2446 0.4323 0.8290 1
O O24 4 0.0000 0.2039 0.2500 1
] | 0.779 | 0.03 | 0.2715 | 0.0364 |
MP | LiCr(SiO3)2 | data_[Li8Cr8Si16O48]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.2816]
_cell_length_b [18.1707]
_cell_length_c [8.7493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiCr(SiO3)2]
_chemical_formula_sum '[Li8 Cr8 Si16 O48]'
_cell_volume [839.6781]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1275 0.6232 0.0094 1
Cr Cr1 8 0.1252 0.6248 0.6547 1
Si Si2 8 0.0500 0.2257 0.1591 1
Si Si3 8 0.2053 0.5267 0.3377 1
O O4 8 0.0437 0.1907 0.9905 1
O O5 8 0.0474 0.1828 0.6661 1
O O6 8 0.0851 0.0527 0.2075 1
O O7 8 0.1786 0.6961 0.2300 1
O O8 8 0.2022 0.0651 0.8324 1
O O9 8 0.2096 0.0644 0.4962 1
] | 3.193 | 0.007 | 0.5631 | 0.0115 |
MP | KUCrO6 | data_[K4U4Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
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 [6.8511]
_cell_length_b [8.4168]
_cell_length_c [10.5475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KUCrO6]
_chemical_formula_sum '[K4 U4 Cr4 O24]'
_cell_volume [590.9352]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0366 0.7360 0.8505 1
U U1 4 0.4863 0.5211 0.6773 1
Cr Cr2 4 0.3834 0.1431 0.4472 1
O O3 4 0.1471 0.1338 0.4432 1
O O4 4 0.2153 0.5627 0.6270 1
O O5 4 0.2427 0.5197 0.2666 1
O O6 4 0.4184 0.2093 0.2872 1
O O7 4 0.4543 0.5625 0.8954 1
O O8 4 0.4703 0.1565 0.0080 1
] | 1.641 | 0.0 | 0.4124 | 0.0 |
MP | RbMgH12(ClO2)3 | data_[Rb2Mg2H24Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6207]
_cell_length_b [6.7315]
_cell_length_c [13.5230]
_cell_angle_alpha [89.5190]
_cell_angle_beta [88.0974]
_cell_angle_gamma [87.9346]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbMgH12(ClO2)3]
_chemical_formula_sum '[Rb2 Mg2 H24 Cl6 O12]'
_cell_volume [601.9480]
_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 1 0.0096 0.0091 0.4967 1
Rb Rb1 1 0.9845 0.0212 0.9909 1
Mg Mg2 1 0.4989 0.5244 0.7548 1
Mg Mg3 1 0.5029 0.5175 0.2440 1
H H4 1 0.0890 0.5446 0.2223 1
H H5 1 0.1246 0.3387 0.7428 1
H H6 1 0.1635 0.4661 0.6469 1
H H7 1 0.1752 0.7500 0.1985 1
H H8 1 0.2540 0.5640 0.9271 1
H H9 1 0.2754 0.1735 0.2670 1
H H10 1 0.2899 0.8737 0.7201 1
H H11 1 0.3130 0.5718 0.4243 1
H H12 1 0.4338 0.7141 0.9296 1
H H13 1 0.4409 0.1701 0.3492 1
H H14 1 0.4559 0.8702 0.6335 1
H H15 1 0.4649 0.7489 0.4176 1
H H16 1 0.5306 0.2945 0.0700 1
H H17 1 0.5314 0.1637 0.8629 1
H H18 1 0.5669 0.8608 0.1392 1
H H19 1 0.5987 0.2990 0.5913 1
H H20 1 0.7007 0.4549 0.0639 1
H H21 1 0.7089 0.1661 0.7817 1
H H22 1 0.7310 0.8588 0.2213 1
H H23 1 0.7427 0.4795 0.5799 1
H H24 1 0.8358 0.7504 0.7742 1
H H25 1 0.8435 0.5760 0.8542 1
H H26 1 0.8446 0.4599 0.3589 1
H H27 1 0.8553 0.3001 0.2733 1
Cl Cl28 1 0.0149 0.5141 0.4938 1
Cl Cl29 1 0.4764 0.0048 0.0046 1
Cl Cl30 1 0.5162 0.0264 0.4913 1
Cl Cl31 1 0.9729 0.5070 0.9871 1
Cl Cl32 1 0.9921 0.0192 0.7429 1
Cl Cl33 1 0.9995 0.0249 0.2396 1
O O34 1 0.2124 0.6073 0.1969 1
O O35 1 0.2134 0.4389 0.7132 1
O O36 1 0.3824 0.6012 0.8931 1
O O37 1 0.3905 0.2464 0.2921 1
O O38 1 0.4174 0.8059 0.6967 1
O O39 1 0.4315 0.6218 0.3869 1
O O40 1 0.5833 0.4095 0.1045 1
O O41 1 0.5848 0.2393 0.8059 1
O O42 1 0.6071 0.7940 0.2012 1
O O43 1 0.6228 0.4320 0.6172 1
O O44 1 0.7731 0.6254 0.7943 1
O O45 1 0.8020 0.4359 0.2908 1
] | 4.865 | 0.001 | 0.6663 | 0.0024 |
MP | Li3Cr2(CoO4)2 | data_[Li3Cr2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8488]
_cell_length_b [5.8811]
_cell_length_c [5.9034]
_cell_angle_alpha [118.9055]
_cell_angle_beta [118.6691]
_cell_angle_gamma [91.5709]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Cr2(CoO4)2]
_chemical_formula_sum '[Li3 Cr2 Co2 O8]'
_cell_volume [146.8135]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.0000 1
Li Li1 1 0.5000 0.0000 0.5000 1
Li Li2 1 0.5000 0.5000 0.5000 1
Cr Cr3 1 0.0000 0.0000 0.0000 1
Cr Cr4 1 0.0000 0.0000 0.5000 1
Co Co5 1 0.0000 0.5000 0.5000 1
Co Co6 1 0.5000 0.0000 0.0000 1
O O7 2 0.2182 0.2297 0.4557 1
O O8 2 0.2252 0.2174 0.9763 1
O O9 2 0.2349 0.7525 0.5124 1
O O10 2 0.2398 0.7759 0.9899 1
] | 0.65 | 0.115 | 0.2428 | 0.1033 |
MP | Li4V5CuClO15 | data_[Li4V5Cu1Cl1O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4]
_cell_length_a [8.9633]
_cell_length_b [8.9633]
_cell_length_c [5.5015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [75]
_chemical_formula_structural [Li4V5CuClO15]
_chemical_formula_sum '[Li4 V5 Cu1 Cl1 O15]'
_cell_volume [441.9900]
_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 4 0.1758 0.8099 0.4370 1
V V1 4 0.1401 0.3595 0.9013 1
V V2 1 0.5000 0.5000 0.8654 1
Cu Cu3 1 0.0000 0.0000 0.8036 1
Cl Cl4 1 0.0000 0.0000 0.2704 1
O O5 4 0.0871 0.1984 0.7458 1
O O6 4 0.1546 0.3256 0.1986 1
O O7 4 0.3128 0.4151 0.7780 1
O O8 2 0.0000 0.5000 0.8444 1
O O9 1 0.5000 0.5000 0.1584 1
] | 0.604 | 0.061 | 0.2317 | 0.0635 |
MP | LiBF4 | data_[Li3B3F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.9949]
_cell_length_b [4.9949]
_cell_length_c [11.2334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [LiBF4]
_chemical_formula_sum '[Li3 B3 F12]'
_cell_volume [242.7106]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.4628 0.6667 1
B B1 3 0.0000 0.4613 0.1667 1
F F2 6 0.1011 0.6761 0.2619 1
F F3 6 0.1740 0.7536 0.7938 1
] | 8.246 | 0.0 | 0.8002 | 0.0 |
MP | KIn5S8 | data_[K2In10S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [19.3327]
_cell_length_b [3.9128]
_cell_length_c [9.3659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KIn5S8]
_chemical_formula_sum '[K2 In10 S16]'
_cell_volume [690.2317]
_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 0.0210 0.5000 0.4837 1
In In1 2 0.1449 0.5000 0.9081 1
In In2 2 0.2137 0.5000 0.3375 1
In In3 2 0.2875 0.0000 0.6621 1
In In4 2 0.3552 0.0000 0.0919 1
In In5 2 0.4997 0.5000 0.9995 1
S S6 2 0.0691 0.0000 0.7838 1
S S7 2 0.0856 0.5000 0.1243 1
S S8 2 0.1649 0.0000 0.4756 1
S S9 2 0.2378 0.0000 0.1530 1
S S10 2 0.2621 0.5000 0.8469 1
S S11 2 0.3340 0.5000 0.5241 1
S S12 2 0.4145 0.0000 0.8765 1
S S13 2 0.4311 0.5000 0.2164 1
] | 1.535 | 0.0 | 0.3984 | 0.0 |
MP | K3Ti3(PO4)5 | data_[K12Ti12P20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [Pca2_1]
_cell_length_a [18.3423]
_cell_length_b [6.3678]
_cell_length_c [14.8776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K3Ti3(PO4)5]
_chemical_formula_sum '[K12 Ti12 P20 O80]'
_cell_volume [1737.7077]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1458 0.3622 0.4687 1
K K1 4 0.1528 0.3786 0.0200 1
K K2 4 0.1781 0.3427 0.7473 1
Ti Ti3 4 0.0425 0.7511 0.6170 1
Ti Ti4 4 0.0531 0.7540 0.8550 1
Ti Ti5 4 0.1485 0.7504 0.2502 1
P P6 4 0.0058 0.2547 0.8845 1
P P7 4 0.0126 0.7466 0.0893 1
P P8 4 0.1041 0.2524 0.2452 1
P P9 4 0.2201 0.8641 0.5981 1
P P10 4 0.2278 0.8663 0.9078 1
O O11 4 0.0131 0.7377 0.4846 1
O O12 4 0.0310 0.7391 0.9887 1
O O13 4 0.0311 0.0530 0.6125 1
O O14 4 0.0397 0.4373 0.6132 1
O O15 4 0.0501 0.0560 0.8614 1
O O16 4 0.0541 0.2561 0.3289 1
O O17 4 0.0568 0.4401 0.8600 1
O O18 4 0.0625 0.2634 0.1553 1
O O19 4 0.0642 0.7368 0.3266 1
O O20 4 0.0701 0.7493 0.7340 1
O O21 4 0.0849 0.7336 0.1435 1
O O22 4 0.1465 0.7514 0.5798 1
O O23 4 0.1503 0.0494 0.2468 1
O O24 4 0.1582 0.7499 0.8778 1
O O25 4 0.1589 0.4372 0.2510 1
O O26 4 0.2071 0.7534 0.3628 1
O O27 4 0.2161 0.0997 0.6025 1
O O28 4 0.2272 0.1019 0.9020 1
O O29 4 0.2305 0.7888 0.0126 1
O O30 4 0.2403 0.7513 0.1764 1
] | 2.639 | 0.002 | 0.5181 | 0.0042 |
MP | FeP3(HO2)6 | data_[Fe6P18H36O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.6289]
_cell_length_b [8.6289]
_cell_length_c [25.6627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [FeP3(HO2)6]
_chemical_formula_sum '[Fe6 P18 H36 O72]'
_cell_volume [1654.8112]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 6 0.0000 0.0000 0.0000 1
P P1 18 0.0000 0.4067 0.2500 1
H H2 36 0.0835 0.2476 0.3996 1
O O3 36 0.0298 0.4621 0.5512 1
O O4 36 0.1012 0.8802 0.5470 1
] | 2.705 | 0.046 | 0.5239 | 0.0509 |
MP | Mg14MnSnO16 | data_[Mg14Mn1Sn1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.7036]
_cell_length_b [8.7036]
_cell_length_c [4.3812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg14MnSnO16]
_chemical_formula_sum '[Mg14 Mn1 Sn1 O16]'
_cell_volume [331.8861]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2508 0.5000 1
Mg Mg1 4 0.2410 0.5000 0.5000 1
Mg Mg2 4 0.2464 0.2464 0.0000 1
Mg Mg3 2 0.0000 0.5000 0.0000 1
Mn Mn4 1 0.0000 0.0000 0.0000 1
Sn Sn5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2534 0.0000 1
O O7 4 0.2289 0.5000 0.0000 1
O O8 4 0.2499 0.2499 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 0.174 | 0.116 | 0.0977 | 0.104 |
MP | Li6VO4F | data_[Li12V2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9953]
_cell_length_b [9.5999]
_cell_length_c [5.2694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li6VO4F]
_chemical_formula_sum '[Li12 V2 O8 F2]'
_cell_volume [227.7923]
_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 0.1972 0.2433 0.1248 1
Li Li1 2 0.2172 0.0040 0.9476 1
Li Li2 2 0.2710 0.4501 0.4827 1
Li Li3 2 0.2759 0.5011 0.9831 1
Li Li4 2 0.3321 0.0616 0.4945 1
Li Li5 2 0.4346 0.7413 0.0913 1
V V6 2 0.1825 0.7415 0.5018 1
O O7 2 0.1486 0.6179 0.1960 1
O O8 2 0.2130 0.2527 0.5178 1
O O9 2 0.4071 0.8928 0.7545 1
O O10 2 0.4534 0.5994 0.7797 1
F F11 2 0.0725 0.8959 0.1666 1
] | 2.353 | 0.099 | 0.4917 | 0.0922 |
MP | KErS2 | data_[K3Er3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0183]
_cell_length_b [4.0183]
_cell_length_c [22.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KErS2]
_chemical_formula_sum '[K3 Er3 S6]'
_cell_volume [308.7847]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 -0.0000 0.5000 1
Er Er1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2667 1
] | 2.373 | 0.0 | 0.4936 | 0.0 |
MP | Na4HfC8O19 | data_[Na16Hf4C32O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.5362]
_cell_length_b [18.9998]
_cell_length_c [12.2628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Na4HfC8O19]
_chemical_formula_sum '[Na16 Hf4 C32 O76]'
_cell_volume [1755.8808]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2106 0.2316 0.3319 1
Na Na1 4 0.0000 0.4135 0.7500 1
Na Na2 4 0.1400 0.0000 0.5000 1
Hf Hf3 4 0.0000 0.3914 0.2500 1
C C4 8 0.1334 0.0951 0.8586 1
C C5 8 0.1451 0.3722 0.0169 1
C C6 8 0.1516 0.2968 0.0669 1
C C7 8 0.1978 0.0173 0.8412 1
O O8 8 0.0133 0.1068 0.6009 1
O O9 8 0.0779 0.2937 0.1619 1
O O10 8 0.0954 0.4192 0.0868 1
O O11 8 0.1114 0.0328 0.1224 1
O O12 8 0.1565 0.4860 0.2863 1
O O13 8 0.1895 0.3835 0.9209 1
O O14 8 0.2237 0.2475 0.0180 1
O O15 8 0.2371 0.3413 0.6728 1
O O16 8 0.2496 0.1404 0.8240 1
O O17 4 0.0000 0.2913 0.7500 1
] | 0.068 | 0.445 | 0.0479 | 0.2737 |
MP | KBaAsSe3 | data_[K4Ba4As4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5575]
_cell_length_b [9.2427]
_cell_length_c [9.4666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBaAsSe3]
_chemical_formula_sum '[K4 Ba4 As4 Se12]'
_cell_volume [794.2360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4083 0.5802 0.7760 1
Ba Ba1 4 0.0832 0.2148 0.5351 1
As As2 4 0.2445 0.5430 0.3589 1
Se Se3 4 0.0227 0.5110 0.7227 1
Se Se4 4 0.2708 0.6055 0.1210 1
Se Se5 4 0.3553 0.1936 0.9052 1
] | 1.63 | 0.0 | 0.411 | 0.0 |
MP | Na2LaPS2O7 | data_[Na8La4P4S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
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 [14.9228]
_cell_length_b [5.4272]
_cell_length_c [9.8253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2LaPS2O7]
_chemical_formula_sum '[Na8 La4 P4 S8 O28]'
_cell_volume [795.2281]
_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 0.4024 0.5012 0.3198 1
Na Na1 2 0.0000 0.0000 0.5000 1
Na Na2 2 0.5000 0.0000 0.5000 1
La La3 4 0.2212 0.5321 0.9714 1
P P4 4 0.1504 0.0244 0.8154 1
S S5 4 0.2394 0.5151 0.6596 1
S S6 4 0.3706 0.0140 0.1492 1
O O7 4 0.1100 0.7026 0.3881 1
O O8 4 0.1135 0.2314 0.3752 1
O O9 4 0.1297 0.0117 0.6590 1
O O10 4 0.2545 0.0177 0.8459 1
O O11 4 0.3938 0.2319 0.6009 1
O O12 4 0.4065 0.6724 0.5522 1
O O13 4 0.4155 0.5263 0.7872 1
] | 3.647 | 0.206 | 0.5952 | 0.1594 |
MP | Lu3NbO7 | data_[Lu12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.3339]
_cell_length_b [14.2536]
_cell_length_c [5.2534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Lu3NbO7]
_chemical_formula_sum '[Lu12 Nb4 O28]'
_cell_volume [549.1582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.0000 0.1222 0.5296 1
Lu Lu1 4 0.2500 0.2500 0.0000 1
Nb Nb2 4 0.2500 0.0000 0.0000 1
O O3 16 0.2140 0.1239 0.2398 1
O O4 8 0.0000 0.0140 0.7828 1
O O5 4 0.0000 0.2500 0.7591 1
] | 2.046 | 0.222 | 0.4602 | 0.1684 |
MP | KTiP2O7 | data_[K4Ti4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [P2_1/c]
_cell_length_a [7.5203]
_cell_length_b [10.4425]
_cell_length_c [8.2959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KTiP2O7]
_chemical_formula_sum '[K4 Ti4 P8 O28]'
_cell_volume [624.3260]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1806 0.1756 0.5591 1
Ti Ti1 4 0.2359 0.6016 0.7596 1
P P2 4 0.1334 0.5978 0.3265 1
P P3 4 0.4437 0.6388 0.1899 1
O O4 4 0.0043 0.0044 0.7241 1
O O5 4 0.0782 0.7320 0.2539 1
O O6 4 0.1503 0.5915 0.5135 1
O O7 4 0.3236 0.6116 0.0095 1
O O8 4 0.3386 0.5642 0.3098 1
O O9 4 0.3634 0.0797 0.2713 1
O O10 4 0.4557 0.7191 0.7381 1
] | 0.144 | 0.038 | 0.0848 | 0.0438 |
MP | Co3C9SO9 | data_[Co12C36S4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7716]
_cell_length_b [13.3249]
_cell_length_c [13.4987]
_cell_angle_alpha [110.3566]
_cell_angle_beta [108.4580]
_cell_angle_gamma [97.1099]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co3C9SO9]
_chemical_formula_sum '[Co12 C36 S4 O36]'
_cell_volume [1508.0306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0673 0.3859 0.7762 1
Co Co1 2 0.2084 0.2397 0.7017 1
Co Co2 2 0.2793 0.3415 0.9244 1
Co Co3 2 0.3241 0.0969 0.2250 1
Co Co4 2 0.3864 0.8319 0.7333 1
Co Co5 2 0.4661 0.3105 0.3478 1
C C6 2 0.0139 0.5991 0.3561 1
C C7 2 0.0612 0.5123 0.8785 1
C C8 2 0.0797 0.1183 0.6767 1
C C9 2 0.0842 0.7083 0.2290 1
C C10 2 0.1392 0.1156 0.1998 1
C C11 2 0.1540 0.2341 0.5596 1
C C12 2 0.1646 0.2331 0.9330 1
C C13 2 0.2368 0.7352 0.7288 1
C C14 2 0.2828 0.9616 0.1136 1
C C15 2 0.2957 0.4560 0.0511 1
C C16 2 0.3062 0.3651 0.3264 1
C C17 2 0.3065 0.8479 0.6038 1
C C18 2 0.3556 0.0641 0.3453 1
C C19 2 0.3729 0.1906 0.7161 1
C C20 2 0.3767 0.9585 0.8319 1
C C21 2 0.3898 0.5728 0.6198 1
C C22 2 0.4587 0.3136 0.9686 1
C C23 2 0.4907 0.6907 0.5140 1
S S24 2 0.3015 0.4148 0.8088 1
S S25 2 0.4238 0.2094 0.1703 1
O O26 2 0.0003 0.9620 0.3376 1
O O27 2 0.0180 0.1235 0.1815 1
O O28 2 0.0544 0.5946 0.9421 1
O O29 2 0.0729 0.5893 0.4400 1
O O30 2 0.0873 0.1624 0.9369 1
O O31 2 0.1197 0.2271 0.4665 1
O O32 2 0.1421 0.6751 0.7302 1
O O33 2 0.1819 0.7667 0.2287 1
O O34 2 0.2075 0.4051 0.3089 1
O O35 2 0.2494 0.8744 0.0403 1
O O36 2 0.2528 0.8635 0.5224 1
O O37 2 0.2977 0.4955 0.5972 1
O O38 2 0.3088 0.5273 0.1357 1
O O39 2 0.3627 0.0383 0.8944 1
O O40 2 0.3717 0.0424 0.4236 1
O O41 2 0.4218 0.6964 0.9961 1
O O42 2 0.4595 0.6890 0.4229 1
O O43 2 0.4750 0.1545 0.7185 1
] | 1.06 | 0.448 | 0.3256 | 0.275 |
MP | Al2SiO5 | data_[Al16Si8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [11.1790]
_cell_length_b [5.7060]
_cell_length_c [11.1847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Al2SiO5]
_chemical_formula_sum '[Al16 Si8 O40]'
_cell_volume [712.4934]
_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
[
Al Al0 2 0.0090 0.2500 0.4954 1
Al Al1 2 0.4957 0.2573 0.0042 1
Al Al2 2 0.5139 0.2485 0.5040 1
Al Al3 2 0.9961 0.2477 0.9992 1
Al Al4 1 0.2368 0.5000 0.9336 1
Al Al5 1 0.2655 0.0000 0.5690 1
Al Al6 1 0.4189 0.0000 0.2486 1
Al Al7 1 0.5720 0.5000 0.7612 1
Al Al8 1 0.7464 0.5000 0.9497 1
Al Al9 1 0.7524 0.5000 0.4264 1
Al Al10 1 0.9289 0.5000 0.2497 1
Al Al11 1 0.9376 0.0000 0.7384 1
Si Si12 1 0.0491 0.5000 0.7509 1
Si Si13 1 0.2454 0.0000 0.0517 1
Si Si14 1 0.2679 0.5000 0.4503 1
Si Si15 1 0.4395 0.5000 0.2600 1
Si Si16 1 0.4569 0.0000 0.7521 1
Si Si17 1 0.7565 0.0000 0.0652 1
Si Si18 1 0.7596 0.0000 0.5464 1
Si Si19 1 0.9523 0.0000 0.2442 1
O O20 2 0.0057 0.2625 0.6751 1
O O21 2 0.1737 0.2380 0.9986 1
O O22 2 0.3320 0.2625 0.5081 1
O O23 2 0.4712 0.2668 0.1830 1
O O24 2 0.5056 0.2344 0.8273 1
O O25 2 0.6870 0.2351 0.4920 1
O O26 2 0.8167 0.2351 0.0052 1
O O27 2 0.9953 0.2358 0.3177 1
O O28 1 0.0109 0.0000 0.1122 1
O O29 1 0.1166 0.0000 0.5111 1
O O30 1 0.1266 0.5000 0.4834 1
O O31 1 0.1920 0.5000 0.7815 1
O O32 1 0.2676 0.0000 0.1960 1
O O33 1 0.3001 0.5000 0.3062 1
O O34 1 0.3139 0.0000 0.7205 1
O O35 1 0.3841 0.0000 0.9972 1
O O36 1 0.3852 0.5000 0.9844 1
O O37 1 0.4847 0.0000 0.3947 1
O O38 1 0.5181 0.5000 0.3891 1
O O39 1 0.5187 0.0000 0.6182 1
O O40 1 0.5242 0.5000 0.6093 1
O O41 1 0.6038 0.5000 0.0120 1
O O42 1 0.6098 0.0000 0.0372 1
O O43 1 0.7223 0.5000 0.7976 1
O O44 1 0.7775 0.5000 0.2752 1
O O45 1 0.7862 0.0000 0.6894 1
O O46 1 0.8066 0.0000 0.2074 1
O O47 1 0.8951 0.0000 0.4920 1
O O48 1 0.9043 0.5000 0.4882 1
O O49 1 0.9838 0.0000 0.8898 1
O O50 1 0.9879 0.5000 0.8848 1
O O51 1 0.9903 0.5000 0.1057 1
] | 4.11 | 0.054 | 0.6244 | 0.0577 |
MP | MnV2O4 | data_[Mn4V8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2625]
_cell_length_b [3.0065]
_cell_length_c [10.7096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnV2O4]
_chemical_formula_sum '[Mn4 V8 O16]'
_cell_volume [298.2438]
_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 0.2483 0.7500 0.6495 1
V V1 4 0.0663 0.7500 0.8822 1
V V2 4 0.0842 0.7500 0.3959 1
O O3 4 0.0258 0.2500 0.2835 1
O O4 4 0.0863 0.7500 0.0724 1
O O5 4 0.1230 0.2500 0.5272 1
O O6 4 0.2078 0.2500 0.8245 1
] | 0.916 | 0.067 | 0.2992 | 0.0682 |
MP | Ba2InOsO6 | data_[Ba8In4Os4O24]
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
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3402]
_cell_length_b [8.3402]
_cell_length_c [8.3402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2InOsO6]
_chemical_formula_sum '[Ba8 In4 Os4 O24]'
_cell_volume [580.1359]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
Os Os2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2392 1
] | 0.422 | 0.0 | 0.1831 | 0.0 |
MP | Ba(HoS2)2 | data_[Ba4Ho8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2829]
_cell_length_b [4.0393]
_cell_length_c [14.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(HoS2)2]
_chemical_formula_sum '[Ba4 Ho8 S16]'
_cell_volume [720.6860]
_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 0.2437 0.7500 0.3394 1
Ho Ho1 4 0.0686 0.7500 0.1087 1
Ho Ho2 4 0.0777 0.7500 0.6020 1
S S3 4 0.0216 0.2500 0.7172 1
S S4 4 0.0795 0.7500 0.9237 1
S S5 4 0.1239 0.2500 0.4777 1
S S6 4 0.2081 0.2500 0.1628 1
] | 1.731 | 0.0 | 0.4237 | 0.0 |
MP | MnAl2Sb2(PO4)6 | data_[Mn3Al6Sb6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.5600]
_cell_length_b [8.5600]
_cell_length_c [20.9100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MnAl2Sb2(PO4)6]
_chemical_formula_sum '[Mn3 Al6 Sb6 P18 O72]'
_cell_volume [1326.8922]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 -0.0000 0.0000 0.5000 1
Al Al1 6 0.0000 0.0000 0.3556 1
Sb Sb2 6 0.0000 0.0000 0.1376 1
P P3 18 0.0102 0.2940 0.2513 1
O O4 18 0.0019 0.1839 0.3086 1
O O5 18 0.0189 0.8397 0.4177 1
O O6 18 0.0269 0.2106 0.1865 1
O O7 18 0.0309 0.1965 0.9192 1
] | 2.947 | 0.007 | 0.544 | 0.0115 |
MP | CdP2(HO2)4 | data_[Cd18P36H72O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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-3]
_cell_length_a [15.2697]
_cell_length_b [15.2697]
_cell_length_c [16.3029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdP2(HO2)4]
_chemical_formula_sum '[Cd18 P36 H72 O144]'
_cell_volume [3291.9755]
_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
[
Cd Cd0 18 0.0106 0.6083 0.2693 1
P P1 18 0.0512 0.2108 0.7310 1
P P2 18 0.0515 0.2113 0.2326 1
H H3 18 0.0107 0.2143 0.9206 1
H H4 18 0.0172 0.2243 0.5503 1
H H5 18 0.0405 0.8592 0.0055 1
H H6 18 0.0537 0.1813 0.4814 1
O O7 18 0.0051 0.8120 0.5026 1
O O8 18 0.0240 0.1994 0.9765 1
O O9 18 0.0374 0.2831 0.7847 1
O O10 18 0.0418 0.2850 0.2875 1
O O11 18 0.0548 0.8927 0.2835 1
O O12 18 0.0578 0.8875 0.7846 1
O O13 18 0.0866 0.5207 0.8169 1
O O14 18 0.0882 0.5189 0.3138 1
] | 4.221 | 0.025 | 0.631 | 0.0315 |
MP | RbBiF4 | data_[Rb16Bi16F64]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [12.0719]
_cell_length_b [12.0719]
_cell_length_c [12.0719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [RbBiF4]
_chemical_formula_sum '[Rb16 Bi16 F64]'
_cell_volume [1759.2438]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.1250 0.1250 0.1250 1
Bi Bi1 16 0.1250 0.1250 0.6250 1
F F2 48 0.0000 0.0000 0.2874 1
F F3 8 0.0000 0.0000 0.0000 1
F F4 8 0.0000 0.0000 0.5000 1
] | 2.878 | 0.056 | 0.5384 | 0.0594 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.