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 | Li3V4F19 | data_[Li6V8F38]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2921]
_cell_length_b [10.4320]
_cell_length_c [12.3262]
_cell_angle_alpha [108.5494]
_cell_angle_beta [92.5579]
_cell_angle_gamma [102.9605]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3V4F19]
_chemical_formula_sum '[Li6 V8 F38]'
_cell_volume [623.7381]
_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 0.2765 0.2551 0.5065 1
Li Li1 2 0.3983 0.5143 0.2051 1
Li Li2 2 0.4761 0.1685 0.0644 1
V V3 2 0.0547 0.3374 0.9436 1
V V4 2 0.1083 0.9515 0.7883 1
V V5 2 0.1314 0.6181 0.6316 1
V V6 2 0.3396 0.8842 0.3658 1
F F7 2 0.0313 0.2134 0.3551 1
F F8 2 0.0644 0.8146 0.4316 1
F F9 2 0.1201 0.4251 0.5100 1
F F10 2 0.1206 0.9914 0.3120 1
F F11 2 0.1253 0.5239 0.0831 1
F F12 2 0.1270 0.1485 0.8744 1
F F13 2 0.1498 0.4555 0.3026 1
F F14 2 0.1679 0.7530 0.2121 1
F F15 2 0.1785 0.1101 0.1479 1
F F16 2 0.2372 0.7383 0.9976 1
F F17 2 0.2621 0.7808 0.7794 1
F F18 2 0.2828 0.3267 0.0567 1
F F19 2 0.3203 0.4092 0.8701 1
F F20 2 0.3369 0.9957 0.9191 1
F F21 2 0.3460 0.5504 0.7043 1
F F22 2 0.3745 0.0686 0.4920 1
F F23 2 0.3878 0.0190 0.7046 1
F F24 2 0.3998 0.6953 0.5610 1
F F25 2 0.4862 0.7356 0.3434 1
] | 1.396 | 0.07 | 0.379 | 0.0706 |
MP | Ta2Mn4O9 | data_[Ta8Mn16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.0515]
_cell_length_b [5.3989]
_cell_length_c [13.4184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ta2Mn4O9]
_chemical_formula_sum '[Ta8 Mn16 O36]'
_cell_volume [727.4285]
_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 0.3299 0.0059 0.1708 1
Ta Ta1 4 0.4942 0.4909 0.4958 1
Mn Mn2 4 0.1206 0.4941 0.5977 1
Mn Mn3 4 0.1551 0.4993 0.8366 1
Mn Mn4 4 0.2803 0.0070 0.9282 1
Mn Mn5 4 0.4502 0.4993 0.7619 1
O O6 4 0.0037 0.3746 0.7306 1
O O7 4 0.0735 0.1560 0.3802 1
O O8 4 0.1189 0.2859 0.9673 1
O O9 4 0.1821 0.1188 0.5783 1
O O10 4 0.2452 0.3087 0.2034 1
O O11 4 0.2917 0.1878 0.7858 1
O O12 4 0.3498 0.3678 0.4142 1
O O13 4 0.4134 0.1849 0.0397 1
O O14 4 0.4467 0.3060 0.6207 1
] | 2.672 | 0.021 | 0.521 | 0.0275 |
MP | FeS4N4Cl5 | data_[Fe2S8N8Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3706]
_cell_length_b [9.4634]
_cell_length_c [10.4009]
_cell_angle_alpha [76.7770]
_cell_angle_beta [83.6623]
_cell_angle_gamma [79.7480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeS4N4Cl5]
_chemical_formula_sum '[Fe2 S8 N8 Cl10]'
_cell_volume [693.1281]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0493 0.8104 0.7834 1
S S1 2 0.0766 0.3984 0.6843 1
S S2 2 0.3317 0.1986 0.5311 1
S S3 2 0.3782 0.3353 0.8664 1
S S4 2 0.4696 0.0404 0.7983 1
N N5 2 0.1773 0.3238 0.5716 1
N N6 2 0.1783 0.3894 0.8124 1
N N7 2 0.4334 0.0863 0.6490 1
N N8 2 0.4348 0.1607 0.8857 1
Cl Cl9 2 0.0336 0.9576 0.1991 1
Cl Cl10 2 0.1835 0.7974 0.5853 1
Cl Cl11 2 0.2024 0.2935 0.1925 1
Cl Cl12 2 0.2433 0.6974 0.9350 1
Cl Cl13 2 0.4399 0.5844 0.3067 1
] | 0.491 | 0.191 | 0.2026 | 0.1509 |
MP | NaTiSn(PO4)3 | data_[Na6Ti6Sn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
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 [R3c]
_cell_length_a [8.6807]
_cell_length_b [8.6807]
_cell_length_c [22.4248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NaTiSn(PO4)3]
_chemical_formula_sum '[Na6 Ti6 Sn6 P18 O72]'
_cell_volume [1463.4129]
_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
[
Na Na0 6 0.0000 0.0000 0.4992 1
Ti Ti1 6 0.0000 0.0000 0.3547 1
Sn Sn2 6 0.0000 0.0000 0.1470 1
P P3 18 0.0445 0.3761 0.4173 1
O O4 18 0.0278 0.1910 0.4113 1
O O5 18 0.0285 0.2106 0.6936 1
O O6 18 0.1608 0.4703 0.4726 1
O O7 18 0.1639 0.4758 0.7549 1
] | 2.507 | 0.005 | 0.5062 | 0.0088 |
MP | Mg3P4H48(NO15)2 | data_[Mg6P8H96N4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [34.7075]
_cell_length_b [7.0512]
_cell_length_c [6.1896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg3P4H48(NO15)2]
_chemical_formula_sum '[Mg6 P8 H96 N4 O60]'
_cell_volume [1514.4604]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1669 0.0000 0.7524 1
Mg Mg1 2 0.0000 0.5000 0.0000 1
P P2 4 0.0483 0.0000 0.3487 1
P P3 4 0.2045 0.5000 0.3750 1
H H4 8 0.0414 0.2525 0.7205 1
H H5 8 0.0452 0.3846 0.3511 1
H H6 8 0.0454 0.1819 0.9633 1
H H7 8 0.1034 0.2030 0.5857 1
H H8 8 0.1219 0.3816 0.9173 1
H H9 8 0.1421 0.3223 0.5604 1
H H10 8 0.2029 0.1160 0.3751 1
H H11 8 0.2078 0.2567 0.9979 1
H H12 8 0.2329 0.1993 0.7976 1
H H13 4 0.0080 0.0000 0.3193 1
H H14 4 0.0878 0.5000 0.0533 1
H H15 4 0.1128 0.0000 0.0855 1
H H16 4 0.1339 0.5000 0.1545 1
H H17 4 0.1552 0.0000 0.1965 1
H H18 4 0.2209 0.5000 0.5846 1
N N19 4 0.1165 0.5000 0.0124 1
O O20 8 0.0355 0.2882 0.8716 1
O O21 8 0.0589 0.1821 0.4755 1
O O22 8 0.1294 0.2259 0.6551 1
O O23 8 0.2057 0.2114 0.8453 1
O O24 8 0.2185 0.3175 0.2625 1
O O25 4 0.0384 0.5000 0.2643 1
O O26 4 0.0647 0.0000 0.1186 1
O O27 4 0.1411 0.0000 0.0560 1
O O28 4 0.1601 0.5000 0.4022 1
O O29 4 0.1893 0.0000 0.4302 1
] | 5.444 | 0.011 | 0.6945 | 0.0164 |
MP | Nb2Ge2O7 | data_[Nb8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.0127]
_cell_length_b [5.7631]
_cell_length_c [13.7009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Nb2Ge2O7]
_chemical_formula_sum '[Nb8 Ge8 O28]'
_cell_volume [629.3998]
_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 2 0.0328 0.2881 0.1174 1
Nb Nb1 2 0.0745 0.7701 0.3224 1
Nb Nb2 2 0.4137 0.2619 0.6858 1
Nb Nb3 2 0.4761 0.7906 0.8895 1
Ge Ge4 2 0.1442 0.7372 0.5632 1
Ge Ge5 2 0.1865 0.3741 0.8982 1
Ge Ge6 2 0.3058 0.8398 0.1406 1
Ge Ge7 2 0.4230 0.2394 0.4283 1
O O8 2 0.0153 0.9665 0.1848 1
O O9 2 0.0185 0.0303 0.3957 1
O O10 2 0.0376 0.4886 0.0070 1
O O11 2 0.0581 0.4849 0.2227 1
O O12 2 0.1368 0.5902 0.4352 1
O O13 2 0.1885 0.2111 0.6950 1
O O14 2 0.2282 0.7271 0.8913 1
O O15 2 0.2735 0.1865 0.1109 1
O O16 2 0.3038 0.8332 0.2903 1
O O17 2 0.3809 0.5515 0.6077 1
O O18 2 0.4569 0.0856 0.5626 1
O O19 2 0.4611 0.4487 0.8133 1
O O20 2 0.4789 0.9702 0.7747 1
O O21 2 0.4936 0.5168 0.0151 1
] | 1.896 | 0.096 | 0.4434 | 0.09 |
MP | CaMn2Be3(SiO4)3 | data_[Ca4Mn8Be12Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
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 [8.1753]
_cell_length_b [7.6912]
_cell_length_c [16.3816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaMn2Be3(SiO4)3]
_chemical_formula_sum '[Ca4 Mn8 Be12 Si12 O48]'
_cell_volume [892.3743]
_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 0.4976 0.0002 0.2484 1
Mn Mn1 4 0.1665 0.5395 0.4283 1
Mn Mn2 4 0.1682 0.5359 0.9094 1
Be Be3 4 0.1556 0.1635 0.2358 1
Be Be4 4 0.1815 0.6625 0.0789 1
Be Be5 4 0.4717 0.6637 0.4085 1
Si Si6 4 0.1534 0.7260 0.7338 1
Si Si7 4 0.1858 0.2248 0.5765 1
Si Si8 4 0.4676 0.2280 0.9073 1
O O9 4 0.0435 0.7366 0.4789 1
O O10 4 0.0491 0.7471 0.7973 1
O O11 4 0.0873 0.6333 0.1472 1
O O12 4 0.1085 0.5312 0.6857 1
O O13 4 0.2274 0.0296 0.5509 1
O O14 4 0.2688 0.2380 0.6907 1
O O15 4 0.2917 0.1344 0.3505 1
O O16 4 0.2982 0.1365 0.0453 1
O O17 4 0.3754 0.0318 0.8868 1
O O18 4 0.3825 0.7408 0.8064 1
O O19 4 0.3876 0.7415 0.6351 1
O O20 4 0.4084 0.7375 0.9778 1
] | 4.142 | 0.0 | 0.6263 | 0.0 |
MP | Li2CoH8(CO5)2 | data_[Li8Co4H32C8O40]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5482]
_cell_length_b [6.9476]
_cell_length_c [13.8955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2CoH8(CO5)2]
_chemical_formula_sum '[Li8 Co4 H32 C8 O40]'
_cell_volume [813.1763]
_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 0.0812 0.3320 0.4423 1
Co Co1 4 0.0000 0.0449 0.2500 1
H H2 8 0.0552 0.3125 0.8799 1
H H3 8 0.1248 0.3464 0.6261 1
H H4 8 0.1569 0.0347 0.0475 1
H H5 8 0.1949 0.0372 0.9404 1
C C6 8 0.2205 0.2624 0.2116 1
O O7 8 0.0209 0.3896 0.5896 1
O O8 8 0.1132 0.1737 0.1478 1
O O9 8 0.1618 0.1531 0.8185 1
O O10 8 0.1931 0.0477 0.4973 1
O O11 8 0.2035 0.2562 0.3019 1
] | 2.08 | 0.025 | 0.4639 | 0.0315 |
MP | Te4Mo3Se2 | data_[Te4Mo3Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4791]
_cell_length_b [3.4791]
_cell_length_c [32.0336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te4Mo3Se2]
_chemical_formula_sum '[Te4 Mo3 Se2]'
_cell_volume [335.7992]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.2895 1
Te Te1 1 0.0000 0.0000 0.4044 1
Te Te2 1 0.3333 0.6667 0.5209 1
Te Te3 1 0.3333 0.6667 0.6358 1
Mo Mo4 1 0.0000 0.0000 0.1157 1
Mo Mo5 1 0.0000 0.0000 0.5784 1
Mo Mo6 1 0.3333 0.6667 0.3470 1
Se Se7 1 0.3333 0.6667 0.0649 1
Se Se8 1 0.3333 0.6667 0.1663 1
] | 0.434 | 0.025 | 0.1866 | 0.0315 |
MP | Sn2PH32C11N3Cl2O | data_[Sn8P4H128C44N12Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.4106]
_cell_length_b [13.1993]
_cell_length_c [15.4358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sn2PH32C11N3Cl2O]
_chemical_formula_sum '[Sn8 P4 H128 C44 N12 Cl8 O4]'
_cell_volume [2732.2909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0586 0.7500 0.0489 1
Sn Sn1 4 0.2116 0.2500 0.9208 1
P P2 4 0.0761 0.7500 0.5928 1
H H3 8 0.0122 0.1445 0.2293 1
H H4 8 0.0274 0.0907 0.4837 1
H H5 8 0.0326 0.0366 0.2962 1
H H6 8 0.0458 0.1621 0.5810 1
H H7 8 0.0513 0.5626 0.1220 1
H H8 8 0.0900 0.1543 0.3233 1
H H9 8 0.0928 0.1825 0.0506 1
H H10 8 0.1373 0.5071 0.6795 1
H H11 8 0.1436 0.1537 0.5031 1
H H12 8 0.1586 0.5721 0.0523 1
H H13 8 0.1612 0.6273 0.1584 1
H H14 8 0.1683 0.6235 0.3305 1
H H15 8 0.1738 0.6113 0.7464 1
H H16 8 0.1829 0.5750 0.4383 1
H H17 8 0.2159 0.6046 0.6363 1
H H18 8 0.2198 0.0579 0.8593 1
C C19 8 0.0223 0.1195 0.2970 1
C C20 8 0.0622 0.1586 0.5111 1
C C21 8 0.1142 0.6102 0.1022 1
C C22 8 0.1536 0.5891 0.6796 1
C C23 8 0.2216 0.6087 0.3829 1
C C24 4 0.0876 0.2500 0.0093 1
N N25 8 0.0648 0.6430 0.6498 1
N N26 4 0.0255 0.2500 0.4679 1
Cl Cl27 4 0.0877 0.2500 0.7921 1
Cl Cl28 4 0.1603 0.7500 0.9149 1
O O29 4 0.1772 0.7500 0.5489 1
] | 3.43 | 0.172 | 0.5803 | 0.1397 |
MP | Sr3P6(N4O3)2 | data_[Sr3P6N8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.3639]
_cell_length_b [7.3639]
_cell_length_c [6.1157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Sr3P6(N4O3)2]
_chemical_formula_sum '[Sr3 P6 N8 O6]'
_cell_volume [287.2069]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.6169 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
P P2 6 0.1761 0.3982 0.1098 1
N N3 6 0.0273 0.3308 0.8957 1
N N4 2 0.3333 0.6667 0.0799 1
O O5 6 0.0748 0.3631 0.3378 1
] | 4.499 | 0.0 | 0.6468 | 0.0 |
MP | K3Nd(PO4)2 | data_[K6Nd2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [P2_1/m]
_cell_length_a [7.5787]
_cell_length_b [5.7444]
_cell_length_c [9.6428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3Nd(PO4)2]
_chemical_formula_sum '[K6 Nd2 P4 O16]'
_cell_volume [419.7367]
_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 0.2036 0.7500 0.5835 1
K K1 2 0.3587 0.2500 0.0913 1
K K2 2 0.4950 0.7500 0.3095 1
Nd Nd3 2 0.0050 0.2500 0.7905 1
P P4 2 0.1923 0.7500 0.9269 1
P P5 2 0.2333 0.2500 0.4133 1
O O6 4 0.1547 0.0286 0.3402 1
O O7 4 0.2460 0.5285 0.8442 1
O O8 2 0.0099 0.2500 0.0484 1
O O9 2 0.1781 0.2500 0.5685 1
O O10 2 0.2835 0.7500 0.0738 1
O O11 2 0.4353 0.2500 0.3995 1
] | 4.931 | 0.0 | 0.6697 | 0.0 |
MP | Sr2FeWO6 | data_[Sr4Fe2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6433]
_cell_length_b [5.7356]
_cell_length_c [9.8479]
_cell_angle_alpha [74.7216]
_cell_angle_beta [73.8490]
_cell_angle_gamma [60.8489]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr2FeWO6]
_chemical_formula_sum '[Sr4 Fe2 W2 O12]'
_cell_volume [264.2603]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1275 0.1240 0.6283 1
Sr Sr1 2 0.3767 0.3729 0.8789 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
Fe Fe3 1 0.5000 0.5000 0.5000 1
W W4 2 0.2417 0.2508 0.2514 1
O O5 2 0.1189 0.6056 0.1316 1
O O6 2 0.1426 0.6532 0.6582 1
O O7 2 0.1964 0.1004 0.1076 1
O O8 2 0.2900 0.3941 0.3951 1
O O9 2 0.3582 0.8964 0.3704 1
O O10 2 0.3806 0.8392 0.8461 1
] | 2.391 | 0.003 | 0.4953 | 0.0058 |
MP | PH3O4 | data_[P4H12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pc]
_cell_length_a [5.8113]
_cell_length_b [4.9104]
_cell_length_c [11.3102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [PH3O4]
_chemical_formula_sum '[P4 H12 O16]'
_cell_volume [321.6594]
_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
[
P P0 2 0.2076 0.4573 0.6405 1
P P1 2 0.7885 0.0450 0.3613 1
H H2 2 0.1388 0.1989 0.3258 1
H H3 2 0.1956 0.2301 0.9994 1
H H4 2 0.4671 0.1298 0.6799 1
H H5 2 0.5297 0.3689 0.3180 1
H H6 2 0.6915 0.2956 0.9727 1
H H7 2 0.8613 0.2981 0.6748 1
O O8 2 0.0586 0.0665 0.3802 1
O O9 2 0.2823 0.3937 0.0259 1
O O10 2 0.2847 0.3951 0.2548 1
O O11 2 0.3122 0.1667 0.6327 1
O O12 2 0.6879 0.3409 0.3654 1
O O13 2 0.7090 0.1070 0.7493 1
O O14 2 0.7201 0.0986 0.9782 1
O O15 2 0.9385 0.4305 0.6208 1
] | 5.914 | 0.02 | 0.7154 | 0.0264 |
MP | CsVH12(C2O7)2 | data_[Cs2V2H24C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4343]
_cell_length_b [7.5030]
_cell_length_c [10.6179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsVH12(C2O7)2]
_chemical_formula_sum '[Cs2 V2 H24 C8 O28]'
_cell_volume [734.3366]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.5000 1
V V1 2 0.0000 0.5000 0.0000 1
H H2 8 0.0113 0.1065 0.8527 1
H H3 8 0.2346 0.3933 0.6813 1
H H4 4 0.2062 0.5000 0.8618 1
H H5 4 0.2096 0.0000 0.9777 1
C C6 8 0.1360 0.3962 0.2577 1
O O7 8 0.0715 0.3248 0.1492 1
O O8 8 0.1961 0.3124 0.3557 1
O O9 4 0.0737 0.0000 0.8541 1
O O10 4 0.1913 0.5000 0.7136 1
O O11 4 0.1957 0.5000 0.9561 1
] | 0.036 | 0.019 | 0.0291 | 0.0254 |
MP | BaYAgTe3 | data_[Ba4Y4Ag4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5392]
_cell_length_b [15.1899]
_cell_length_c [11.5346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaYAgTe3]
_chemical_formula_sum '[Ba4 Y4 Ag4 Te12]'
_cell_volume [795.3181]
_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 0.2438 0.7500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.4687 0.2500 1
Te Te3 8 0.0000 0.3619 0.0507 1
Te Te4 4 0.0000 0.0801 0.2500 1
] | 0.768 | 0.0 | 0.2692 | 0.0 |
MP | La2BrClO2 | data_[La2Br1Cl1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.1431]
_cell_length_b [4.1431]
_cell_length_c [7.3054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [La2BrClO2]
_chemical_formula_sum '[La2 Br1 Cl1 O2]'
_cell_volume [125.3986]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.1620 1
La La1 1 0.5000 0.5000 0.8305 1
Br Br2 1 0.5000 0.5000 0.3710 1
Cl Cl3 1 0.0000 0.0000 0.6414 1
O O4 2 0.0000 0.5000 0.9976 1
] | 3.865 | 0.006 | 0.6093 | 0.0101 |
MP | Li2TeWO6 | data_[Li8Te4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4757]
_cell_length_b [13.1079]
_cell_length_c [8.6962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2TeWO6]
_chemical_formula_sum '[Li8 Te4 W4 O24]'
_cell_volume [510.8354]
_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 0.2360 0.1444 0.9793 1
Li Li1 4 0.4552 0.0664 0.7611 1
Te Te2 4 0.3187 0.7022 0.0697 1
W W3 4 0.0265 0.0957 0.2444 1
O O4 4 0.1707 0.6574 0.5309 1
O O5 4 0.1873 0.0937 0.4932 1
O O6 4 0.1911 0.0202 0.8372 1
O O7 4 0.2793 0.2483 0.3080 1
O O8 4 0.3067 0.6939 0.2908 1
O O9 4 0.3483 0.0571 0.2400 1
] | 3.64 | 0.007 | 0.5947 | 0.0115 |
MP | NbCo(PbO3)2 | data_[Nb4Co4Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0445]
_cell_length_b [8.0445]
_cell_length_c [8.0445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NbCo(PbO3)2]
_chemical_formula_sum '[Nb4 Co4 Pb8 O24]'
_cell_volume [520.5877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
Co Co1 4 0.0000 0.0000 0.5000 1
Pb Pb2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.0000 0.2506 1
] | 1.23 | 0.113 | 0.3538 | 0.1019 |
MP | ZrPbO3 | data_[Zr8Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.9789]
_cell_length_b [11.9458]
_cell_length_c [8.3170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [ZrPbO3]
_chemical_formula_sum '[Zr8 Pb8 O24]'
_cell_volume [594.0290]
_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
[
Zr Zr0 8 0.2418 0.1242 0.2498 1
Pb Pb1 4 0.1956 0.3764 0.0000 1
Pb Pb2 4 0.2075 0.3718 0.5000 1
O O3 8 0.0358 0.2624 0.2814 1
O O4 4 0.0000 0.0000 0.2320 1
O O5 4 0.0000 0.5000 0.2009 1
O O6 4 0.1973 0.5943 0.5000 1
O O7 4 0.2244 0.6573 0.0000 1
] | 2.775 | 0.026 | 0.5298 | 0.0325 |
MP | TiMn(PO4)2 | data_[Ti2Mn2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0176]
_cell_length_b [6.0475]
_cell_length_c [10.1063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiMn(PO4)2]
_chemical_formula_sum '[Ti2 Mn2 P4 O16]'
_cell_volume [306.6356]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.4696 0.2500 0.7792 1
Mn Mn1 2 0.0313 0.2500 0.2721 1
P P2 2 0.1109 0.7500 0.3933 1
P P3 2 0.4466 0.7500 0.9049 1
O O4 4 0.2647 0.5559 0.3227 1
O O5 4 0.3109 0.5466 0.8328 1
O O6 2 0.1359 0.7500 0.5412 1
O O7 2 0.1856 0.2500 0.6525 1
O O8 2 0.2542 0.2500 0.1022 1
O O9 2 0.3578 0.7500 0.0530 1
] | 1.757 | 0.031 | 0.4269 | 0.0374 |
MP | Li3FeP2O9 | data_[Li6Fe2P4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8795]
_cell_length_b [7.1440]
_cell_length_c [7.9527]
_cell_angle_alpha [89.7945]
_cell_angle_beta [64.4768]
_cell_angle_gamma [87.6915]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3FeP2O9]
_chemical_formula_sum '[Li6 Fe2 P4 O18]'
_cell_volume [352.3872]
_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 0.0016 0.5000 0.4950 1
Li Li1 1 0.1425 0.7625 0.7939 1
Li Li2 1 0.3808 0.7007 0.2714 1
Li Li3 1 0.6013 0.3029 0.7308 1
Li Li4 1 0.7638 0.0035 0.9996 1
Li Li5 1 0.9134 0.2323 0.2055 1
Fe Fe6 1 0.4964 0.9978 0.5024 1
Fe Fe7 1 0.9995 0.0024 0.4959 1
P P8 1 0.1069 0.2911 0.7542 1
P P9 1 0.3872 0.2449 0.2037 1
P P10 1 0.6191 0.7565 0.7970 1
P P11 1 0.8771 0.7090 0.2460 1
O O12 1 0.0076 0.7685 0.3593 1
O O13 1 0.1055 0.5042 0.7560 1
O O14 1 0.1811 0.1276 0.2528 1
O O15 1 0.2361 0.8994 0.5267 1
O O16 1 0.3217 0.4365 0.2987 1
O O17 1 0.3513 0.2233 0.6594 1
O O18 1 0.4497 0.8539 0.7386 1
O O19 1 0.5078 0.2444 0.9908 1
O O20 1 0.5149 0.7538 0.0099 1
O O21 1 0.5485 0.1300 0.2630 1
O O22 1 0.6310 0.7648 0.3620 1
O O23 1 0.6920 0.5641 0.7019 1
O O24 1 0.7574 0.1013 0.4731 1
O O25 1 0.8172 0.8857 0.7433 1
O O26 1 0.8979 0.4961 0.2461 1
O O27 1 0.9549 0.8047 0.0583 1
O O28 1 0.9893 0.1975 0.9415 1
O O29 1 0.9956 0.2406 0.6234 1
] | 0.028 | 0.102 | 0.0239 | 0.0943 |
MP | TlSb3S5 | data_[Tl4Sb12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4797]
_cell_length_b [15.9539]
_cell_length_c [9.1970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlSb3S5]
_chemical_formula_sum '[Tl4 Sb12 S20]'
_cell_volume [999.7667]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0267 0.2360 0.0375 1
Sb Sb1 4 0.0069 0.5034 0.2132 1
Sb Sb2 4 0.4665 0.5963 0.1123 1
Sb Sb3 4 0.4968 0.1308 0.9366 1
S S4 4 0.2110 0.6266 0.8408 1
S S5 4 0.2252 0.0594 0.6032 1
S S6 4 0.2504 0.0562 0.0001 1
S S7 4 0.2905 0.6589 0.2632 1
S S8 4 0.3281 0.2283 0.3887 1
] | 1.635 | 0.004 | 0.4116 | 0.0073 |
MP | Te3As2 | data_[Te12As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0015]
_cell_length_b [4.0692]
_cell_length_c [10.1411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te3As2]
_chemical_formula_sum '[Te12 As8]'
_cell_volume [616.1218]
_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 0.0423 0.0000 0.2879 1
Te Te1 4 0.1302 0.5000 0.9693 1
Te Te2 4 0.2179 0.0000 0.6644 1
As As3 4 0.1254 0.5000 0.4395 1
As As4 4 0.2053 0.0000 0.1409 1
] | 0.433 | 0.0 | 0.1863 | 0.0 |
MP | Ta2O5 | data_[Ta2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.7004]
_cell_length_b [3.8921]
_cell_length_c [6.5267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ta2O5]
_chemical_formula_sum '[Ta2 O5]'
_cell_volume [94.0005]
_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
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
Ta Ta1 1 0.5000 0.0000 0.5000 1
O O2 2 0.0000 0.0000 0.3203 1
O O3 1 0.0000 0.5000 0.0000 1
O O4 1 0.5000 0.0000 0.0000 1
O O5 1 0.5000 0.5000 0.5000 1
] | 0.264 | 0.332 | 0.1322 | 0.2241 |
MP | K2CuCl3 | data_[K8Cu4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2390]
_cell_length_b [4.1678]
_cell_length_c [12.6924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2CuCl3]
_chemical_formula_sum '[K8 Cu4 Cl12]'
_cell_volume [647.4316]
_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 0.0126 0.7500 0.1758 1
K K1 4 0.1740 0.7500 0.5188 1
Cu Cu2 4 0.2475 0.2500 0.3025 1
Cl Cl3 4 0.0643 0.2500 0.3589 1
Cl Cl4 4 0.1344 0.7500 0.9463 1
Cl Cl5 4 0.2246 0.2500 0.7123 1
] | 2.052 | 0.0 | 0.4608 | 0.0 |
MP | NaHf2VF11 | data_[Na2Hf4V2F22]
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
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2492]
_cell_length_b [6.8604]
_cell_length_c [7.8175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaHf2VF11]
_chemical_formula_sum '[Na2 Hf4 V2 F22]'
_cell_volume [446.3919]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Hf Hf1 4 0.0037 0.5000 0.2342 1
V V2 2 0.0000 0.0000 0.5000 1
F F3 8 0.0126 0.2109 0.3067 1
F F4 4 0.0000 0.3324 0.0000 1
F F5 4 0.2313 0.5000 0.8883 1
F F6 4 0.2458 0.5000 0.3515 1
F F7 2 0.0000 0.5000 0.5000 1
] | 3.171 | 0.0 | 0.5614 | 0.0 |
MP | Nd4CdSi3O13 | data_[Nd8Cd2Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.6564]
_cell_length_b [9.6564]
_cell_length_c [7.0148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Nd4CdSi3O13]
_chemical_formula_sum '[Nd8 Cd2 Si6 O26]'
_cell_volume [566.4681]
_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
[
Nd Nd0 6 0.0076 0.7667 0.2480 1
Nd Nd1 2 0.3333 0.6667 0.9958 1
Cd Cd2 2 0.3333 0.6667 0.4927 1
Si Si3 6 0.0290 0.6276 0.7488 1
O O4 6 0.0753 0.7554 0.5715 1
O O5 6 0.0989 0.7427 0.9396 1
O O6 6 0.1288 0.5304 0.7381 1
O O7 6 0.1650 0.4896 0.2533 1
O O8 2 0.0000 0.0000 0.2636 1
] | 3.41 | 0.0 | 0.5789 | 0.0 |
MP | HgH3CSO3 | data_[Hg8H24C8S8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
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 [C2/c]
_cell_length_a [14.7286]
_cell_length_b [8.9298]
_cell_length_c [9.0044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgH3CSO3]
_chemical_formula_sum '[Hg8 H24 C8 S8 O24]'
_cell_volume [978.8868]
_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
[
Hg Hg0 8 0.1040 0.6682 0.3156 1
H H1 8 0.0449 0.1852 0.1445 1
H H2 8 0.1303 0.1415 0.3832 1
H H3 8 0.1666 0.2936 0.2944 1
C C4 8 0.1285 0.1829 0.2667 1
S S5 8 0.2067 0.0552 0.2309 1
O O6 8 0.1421 0.9182 0.1552 1
O O7 8 0.1849 0.4630 0.6006 1
O O8 8 0.2204 0.1316 0.0924 1
] | 2.813 | 0.286 | 0.533 | 0.2019 |
MP | NdTeBrO3 | data_[Nd4Te4Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9260]
_cell_length_b [3.9260]
_cell_length_c [27.9368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdTeBrO3]
_chemical_formula_sum '[Nd4 Te4 Br4 O12]'
_cell_volume [430.6103]
_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 2 0.0000 0.5000 0.0443 1
Nd Nd1 2 0.0000 0.5000 0.7111 1
Te Te2 2 0.0000 0.5000 0.2072 1
Te Te3 2 0.0000 0.5000 0.3806 1
Br Br4 2 0.0000 0.5000 0.5559 1
Br Br5 2 0.0000 0.5000 0.8961 1
O O6 4 0.0000 0.0000 0.2248 1
O O7 4 0.0000 0.0000 0.3471 1
O O8 2 0.0000 0.0000 0.0000 1
O O9 2 0.0000 0.5000 0.2786 1
] | 0.343 | 0.096 | 0.1589 | 0.09 |
MP | VFeSb | data_[V4Fe4Sb4]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7893]
_cell_length_b [5.7893]
_cell_length_c [5.7893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [VFeSb]
_chemical_formula_sum '[V4 Fe4 Sb4]'
_cell_volume [194.0305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2500 0.2500 0.7500 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
] | 0.349 | 0.0 | 0.1609 | 0.0 |
MP | Li2VCr3O8 | data_[Li6V3Cr9O24]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9777]
_cell_length_b [5.9777]
_cell_length_c [14.3617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2VCr3O8]
_chemical_formula_sum '[Li6 V3 Cr9 O24]'
_cell_volume [444.4241]
_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 0.1297 1
V V1 3 -0.0000 -0.0000 0.5000 1
Cr Cr2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0400 0.5200 0.2485 1
O O4 6 0.0000 0.0000 0.2635 1
] | 1.053 | 0.031 | 0.3243 | 0.0374 |
MP | BaSrI4 | data_[Ba3Sr3I12]
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 [R-3m]
_cell_length_a [5.8700]
_cell_length_b [5.8700]
_cell_length_c [28.0915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaSrI4]
_chemical_formula_sum '[Ba3 Sr3 I12]'
_cell_volume [838.2707]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
Sr Sr1 3 -0.0000 -0.0000 0.5000 1
I I2 6 0.0000 0.0000 0.1291 1
I I3 6 0.0000 0.0000 0.3772 1
] | 3.346 | 0.022 | 0.5743 | 0.0285 |
MP | Ca3YGa3B4O15 | data_[Ca12Y4Ga12B16O60]
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
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.6481]
_cell_length_b [11.9247]
_cell_length_c [10.6663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca3YGa3B4O15]
_chemical_formula_sum '[Ca12 Y4 Ga12 B16 O60]'
_cell_volume [1173.7236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1173 0.2503 0.2504 1
Ca Ca1 2 0.1412 0.2489 0.8713 1
Ca Ca2 2 0.7316 0.2498 0.8352 1
Ca Ca3 1 0.3044 0.5000 0.1636 1
Ca Ca4 1 0.3095 0.0000 0.1657 1
Ca Ca5 1 0.6611 0.0000 0.3284 1
Ca Ca6 1 0.8228 0.5000 0.1209 1
Ca Ca7 1 0.8608 0.0000 0.6752 1
Ca Ca8 1 0.8655 0.5000 0.6783 1
Y Y9 2 0.3297 0.2495 0.6578 1
Y Y10 1 0.6641 0.5000 0.3235 1
Y Y11 1 0.8142 0.0000 0.1245 1
Ga Ga12 2 0.4919 0.1286 0.9921 1
Ga Ga13 2 0.4948 0.3739 0.9906 1
Ga Ga14 2 0.4960 0.1257 0.4912 1
Ga Ga15 2 0.4978 0.3741 0.4925 1
Ga Ga16 2 0.9960 0.1272 0.4853 1
Ga Ga17 2 0.9980 0.3738 0.4857 1
B B18 2 0.4537 0.2510 0.2222 1
B B19 2 0.7662 0.2506 0.5251 1
B B20 2 0.7688 0.2528 0.2171 1
B B21 2 0.9947 0.3701 0.9852 1
B B22 2 0.9956 0.1253 0.9887 1
B B23 1 0.2215 0.0000 0.4436 1
B B24 1 0.2233 0.5000 0.4441 1
B B25 1 0.2234 0.0000 0.7618 1
B B26 1 0.2241 0.5000 0.7642 1
B B27 1 0.5409 0.5000 0.7627 1
B B28 1 0.5410 0.0000 0.7623 1
O O29 2 0.0939 0.2505 0.6118 1
O O30 2 0.1425 0.3653 0.0775 1
O O31 2 0.1428 0.1337 0.0738 1
O O32 2 0.1714 0.1033 0.4612 1
O O33 2 0.1724 0.3970 0.4612 1
O O34 2 0.2920 0.1028 0.8142 1
O O35 2 0.2923 0.3971 0.8169 1
O O36 2 0.3740 0.2505 0.4682 1
O O37 2 0.4133 0.2506 0.0738 1
O O38 2 0.4706 0.1500 0.2916 1
O O39 2 0.4774 0.3533 0.2928 1
O O40 2 0.5196 0.1030 0.6936 1
O O41 2 0.5199 0.2500 0.8921 1
O O42 2 0.5235 0.3972 0.6940 1
O O43 2 0.6627 0.2505 0.5716 1
O O44 2 0.6950 0.3539 0.1712 1
O O45 2 0.6984 0.1512 0.1645 1
O O46 2 0.8127 0.3528 0.4994 1
O O47 2 0.8175 0.1496 0.5050 1
O O48 2 0.9020 0.3621 0.0404 1
O O49 2 0.9105 0.1276 0.0542 1
O O50 2 0.9179 0.2519 0.3204 1
O O51 2 0.9298 0.1332 0.8409 1
O O52 2 0.9397 0.3638 0.8380 1
O O53 1 0.0771 0.0000 0.6512 1
O O54 1 0.0786 0.5000 0.6526 1
O O55 1 0.3294 0.0000 0.4043 1
O O56 1 0.3319 0.5000 0.4058 1
O O57 1 0.4759 0.5000 0.0897 1
O O58 1 0.4763 0.0000 0.0863 1
O O59 1 0.5789 0.5000 0.9094 1
O O60 1 0.5873 0.0000 0.9119 1
O O61 1 0.6150 0.0000 0.5189 1
O O62 1 0.6173 0.5000 0.5142 1
O O63 1 0.9000 0.5000 0.3681 1
O O64 1 0.9017 0.0000 0.3640 1
] | 3.996 | 0.036 | 0.6175 | 0.042 |
MP | Li5(CoO2)4 | data_[Li10Co8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7787]
_cell_length_b [5.7787]
_cell_length_c [9.5373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li5(CoO2)4]
_chemical_formula_sum '[Li10 Co8 O16]'
_cell_volume [275.8160]
_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 0.1913 0.3826 0.0575 1
Li Li1 2 0.0000 0.0000 0.4801 1
Li Li2 2 0.3333 0.6667 0.2776 1
Co Co3 6 0.1702 0.3404 0.7861 1
Co Co4 2 0.3333 0.6667 0.5277 1
O O5 6 0.0139 0.5070 0.6718 1
O O6 6 0.1587 0.3174 0.3996 1
O O7 2 0.0000 0.0000 0.1794 1
O O8 2 0.3333 0.6667 0.8949 1
] | 0.596 | 0.101 | 0.2298 | 0.0936 |
MP | RbP11 | data_[Rb4P44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8680]
_cell_length_b [9.7965]
_cell_length_c [18.7640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [RbP11]
_chemical_formula_sum '[Rb4 P44]'
_cell_volume [1259.6334]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0699 0.0252 0.6724 1
P P1 4 0.1557 0.0961 0.0864 1
P P2 4 0.2234 0.1327 0.2030 1
P P3 4 0.3133 0.0901 0.4770 1
P P4 4 0.3186 0.5893 0.0609 1
P P5 4 0.4146 0.0874 0.8622 1
P P6 4 0.4543 0.5955 0.7966 1
P P7 4 0.4565 0.5904 0.4301 1
P P8 2 0.1301 0.7500 0.1068 1
P P9 2 0.2037 0.7500 0.2204 1
P P10 2 0.2489 0.7500 0.4642 1
P P11 2 0.2624 0.7500 0.5796 1
P P12 2 0.3526 0.2500 0.0431 1
P P13 2 0.3769 0.7500 0.8757 1
P P14 2 0.4228 0.2500 0.4051 1
P P15 2 0.4823 0.2500 0.7830 1
] | 0.656 | 0.008 | 0.2442 | 0.0128 |
MP | MnB4 | data_[Mn4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4437]
_cell_length_b [5.3639]
_cell_length_c [5.4759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnB4]
_chemical_formula_sum '[Mn4 B16]'
_cell_volume [145.1311]
_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 0.2705 0.0005 0.2763 1
B B1 4 0.1298 0.1797 0.8734 1
B B2 4 0.1627 0.6306 0.3412 1
B B3 4 0.3294 0.1308 0.6744 1
B B4 4 0.3641 0.6859 0.1375 1
] | 0.005 | 0.006 | 0.0061 | 0.0101 |
MP | K3CoF6 | data_[K12Co4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8707]
_cell_length_b [8.8707]
_cell_length_c [8.8707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3CoF6]
_chemical_formula_sum '[K12 Co4 F24]'
_cell_volume [698.0237]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2179 1
] | 2.898 | 0.0 | 0.54 | 0.0 |
MP | HoPS4 | data_[Ho16P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [10.7741]
_cell_length_b [10.7741]
_cell_length_c [19.0570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [HoPS4]
_chemical_formula_sum '[Ho16 P16 S64]'
_cell_volume [2212.1444]
_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
[
Ho Ho0 8 0.0000 0.0000 0.0000 1
Ho Ho1 8 0.0000 0.0000 0.2500 1
P P2 16 0.0381 0.2500 0.8750 1
S S3 32 0.0643 0.2461 0.4653 1
S S4 32 0.0868 0.3641 0.1220 1
] | 2.173 | 0.0 | 0.4736 | 0.0 |
MP | Na2TmAgCl6 | data_[Na8Tm4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5654]
_cell_length_b [10.5654]
_cell_length_c [10.5654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2TmAgCl6]
_chemical_formula_sum '[Na8 Tm4 Ag4 Cl24]'
_cell_volume [1179.3797]
_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 0.2500 0.2500 0.2500 1
Tm Tm1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2444 1
] | 2.67 | 0.138 | 0.5208 | 0.1185 |
MP | KBOF2 | data_[K12B12O12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8813]
_cell_length_b [7.0134]
_cell_length_c [15.2947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBOF2]
_chemical_formula_sum '[K12 B12 O12 F24]'
_cell_volume [830.5083]
_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
[
K K0 4 0.1031 0.5945 0.4274 1
K K1 4 0.2809 0.0710 0.5792 1
K K2 4 0.3485 0.2237 0.8528 1
B B3 4 0.0888 0.6460 0.1788 1
B B4 4 0.2843 0.6116 0.6891 1
B B5 4 0.3497 0.7342 0.8644 1
O O6 4 0.1394 0.7389 0.6259 1
O O7 4 0.2085 0.6350 0.2981 1
O O8 4 0.3626 0.5886 0.8046 1
F F9 4 0.0530 0.0498 0.6327 1
F F10 4 0.0824 0.2121 0.3585 1
F F11 4 0.2276 0.0794 0.1353 1
F F12 4 0.3412 0.6465 0.9487 1
F F13 4 0.4130 0.6708 0.6750 1
F F14 4 0.4858 0.1575 0.0664 1
] | 6.06 | 0.0 | 0.7216 | 0.0 |
MP | LaYIr2 | data_[La2Y2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0296]
_cell_length_b [12.1503]
_cell_length_c [17.1819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LaYIr2]
_chemical_formula_sum '[La2 Y2 Ir4]'
_cell_volume [2093.8404]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.5000 1
Y Y1 2 0.0000 0.0000 0.0000 1
Ir Ir2 4 0.2426 0.5000 0.5000 1
] | 0.567 | 2.411 | 0.2225 | 0.7172 |
MP | Li3V2(NiO4)2 | data_[Li6V4Ni4O16]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1790]
_cell_length_b [5.9674]
_cell_length_c [5.8966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3V2(NiO4)2]
_chemical_formula_sum '[Li6 V4 Ni4 O16]'
_cell_volume [292.7258]
_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 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.5000 0.5000 1
V V2 2 0.0000 0.0000 0.0000 1
V V3 2 0.0000 0.0000 0.5000 1
Ni Ni4 4 0.2500 0.2500 0.0000 1
O O5 8 0.0014 0.2220 0.2650 1
O O6 4 0.2252 0.0000 0.7316 1
O O7 4 0.2286 0.0000 0.2220 1
] | 1.49 | 0.096 | 0.3923 | 0.09 |
MP | Li4AlCr3O8 | data_[Li8Al2Cr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2831]
_cell_length_b [5.8516]
_cell_length_c [5.0775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4AlCr3O8]
_chemical_formula_sum '[Li8 Al2 Cr6 O16]'
_cell_volume [288.5799]
_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 0.2497 0.0000 0.4989 1
Li Li1 4 0.2500 0.2500 0.0000 1
Al Al2 2 0.0000 0.0000 0.0000 1
Cr Cr3 4 0.0000 0.2493 0.5000 1
Cr Cr4 2 0.0000 0.5000 0.0000 1
O O5 8 0.1098 0.2418 0.2342 1
O O6 4 0.1108 0.0000 0.7547 1
O O7 4 0.1138 0.5000 0.7411 1
] | 3.178 | 0.012 | 0.562 | 0.0176 |
MP | NaH8C2S2NO5 | data_[Na16H128C32S32N16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.6491]
_cell_length_b [9.4920]
_cell_length_c [15.6271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaH8C2S2NO5]
_chemical_formula_sum '[Na16 H128 C32 S32 N16 O80]'
_cell_volume [3464.5641]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1475 0.4913 0.8805 1
Na Na1 4 0.0000 0.3612 0.7500 1
Na Na2 4 0.2500 0.2500 0.5000 1
H H3 8 0.0391 0.3920 0.3915 1
H H4 8 0.0484 0.0414 0.0082 1
H H5 8 0.0536 0.0528 0.2393 1
H H6 8 0.0548 0.2306 0.0234 1
H H7 8 0.0612 0.4875 0.9598 1
H H8 8 0.0672 0.2394 0.2368 1
H H9 8 0.0703 0.2400 0.5979 1
H H10 8 0.1152 0.1183 0.0755 1
H H11 8 0.1244 0.1144 0.2464 1
H H12 8 0.1281 0.1983 0.7002 1
H H13 8 0.1435 0.2420 0.5982 1
H H14 8 0.1963 0.3474 0.0836 1
H H15 8 0.2141 0.0070 0.0126 1
H H16 8 0.2266 0.1546 0.8758 1
H H17 8 0.2332 0.2729 0.1926 1
H H18 8 0.2373 0.0104 0.6175 1
C C19 8 0.0767 0.1329 0.0169 1
C C20 8 0.0853 0.1368 0.2633 1
C C21 8 0.1149 0.2607 0.6380 1
C C22 8 0.2344 0.3539 0.1434 1
S S23 8 0.0986 0.1447 0.9191 1
S S24 8 0.1041 0.1451 0.3826 1
S S25 8 0.1190 0.4417 0.6681 1
S S26 8 0.2362 0.4791 0.6945 1
N N27 8 0.1344 0.0026 0.9198 1
N N28 8 0.1827 0.4719 0.7325 1
O O29 8 0.0470 0.1589 0.8405 1
O O30 8 0.0496 0.4919 0.3947 1
O O31 8 0.0518 0.1740 0.4051 1
O O32 8 0.0835 0.4598 0.7270 1
O O33 8 0.1016 0.4754 0.0849 1
O O34 8 0.1399 0.2594 0.9332 1
O O35 8 0.1490 0.2525 0.4138 1
O O36 8 0.2131 0.0248 0.2245 1
O O37 8 0.2339 0.3728 0.6258 1
O O38 8 0.2481 0.0224 0.5626 1
] | 5.452 | 0.245 | 0.6949 | 0.1808 |
MP | Na2H4PtC4Br2(N2O)2 | data_[Na8H16Pt4C16Br8N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0508]
_cell_length_b [15.2367]
_cell_length_c [6.5532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2H4PtC4Br2(N2O)2]
_chemical_formula_sum '[Na8 H16 Pt4 C16 Br8 N16 O8]'
_cell_volume [1203.2543]
_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 0.2391 0.0245 0.9521 1
H H1 8 0.0367 0.0129 0.2404 1
H H2 8 0.0852 0.5777 0.1765 1
Pt Pt3 4 0.0072 0.2500 0.4356 1
C C4 8 0.0855 0.6546 0.6929 1
C C5 8 0.1006 0.1568 0.5708 1
Br Br6 4 0.1228 0.7500 0.2609 1
Br Br7 4 0.1326 0.2500 0.1273 1
N N8 8 0.1379 0.5963 0.7585 1
N N9 8 0.1534 0.1027 0.6521 1
O O10 8 0.1064 0.5174 0.2110 1
] | 1.878 | 0.248 | 0.4413 | 0.1824 |
MP | LaGaO3 | data_[La4Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.5398]
_cell_length_b [7.8533]
_cell_length_c [5.5939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LaGaO3]
_chemical_formula_sum '[La4 Ga4 O12]'
_cell_volume [243.3683]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.2500 0.9913 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2500 0.0453 0.7500 1
O O3 4 0.0000 0.2500 0.4184 1
] | 3.194 | 0.038 | 0.5632 | 0.0438 |
MP | CaLaRh2 | data_[Ca2La2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9764]
_cell_length_b [12.1474]
_cell_length_c [17.1261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaLaRh2]
_chemical_formula_sum '[Ca2 La2 Rh4]'
_cell_volume [2075.4672]
_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
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
La La1 2 0.0000 0.5000 0.5000 1
Rh Rh2 4 0.2252 0.5000 0.5000 1
] | 0.693 | 1.562 | 0.2527 | 0.5799 |
MP | HNO | data_[H8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.7918]
_cell_length_b [5.4778]
_cell_length_c [6.6077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [HNO]
_chemical_formula_sum '[H8 N8 O8]'
_cell_volume [247.0527]
_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
[
H H0 4 0.2303 0.0113 0.0339 1
H H1 4 0.2646 0.4367 0.0043 1
N N2 4 0.4820 0.3183 0.2424 1
N N3 4 0.4960 0.1026 0.2553 1
O O4 4 0.1552 0.4534 0.3937 1
O O5 4 0.3535 0.0793 0.6310 1
] | 3.268 | 0.456 | 0.5687 | 0.2782 |
MP | Li3TiV2O6 | data_[Li3Ti1V2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.9845]
_cell_length_b [6.0613]
_cell_length_c [6.6533]
_cell_angle_alpha [104.0860]
_cell_angle_beta [102.9095]
_cell_angle_gamma [90.5806]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3TiV2O6]
_chemical_formula_sum '[Li3 Ti1 V2 O6]'
_cell_volume [113.5252]
_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 0.3348 0.1614 0.6701 1
Li Li1 1 0.6645 0.8398 0.3351 1
Li Li2 1 0.9959 0.5014 0.9954 1
Ti Ti3 1 0.6712 0.3424 0.3404 1
V V4 1 0.3343 0.6657 0.6674 1
V V5 1 0.9882 0.9932 0.9918 1
O O6 1 0.1571 0.1090 0.3251 1
O O7 1 0.1657 0.5615 0.3311 1
O O8 1 0.4929 0.2404 0.0187 1
O O9 1 0.5102 0.7609 0.0028 1
O O10 1 0.8225 0.4088 0.6493 1
O O11 1 0.8389 0.9150 0.6731 1
] | 0.375 | 0.022 | 0.169 | 0.0285 |
MP | Li7CuO4 | data_[Li14Cu2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.6867]
_cell_length_b [6.6867]
_cell_length_c [4.7310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li7CuO4]
_chemical_formula_sum '[Li14 Cu2 O8]'
_cell_volume [211.5360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2487 0.2487 0.0000 1
Li Li1 4 0.0000 0.5000 0.4902 1
Li Li2 2 0.0000 0.0000 0.0000 1
Cu Cu3 2 0.0000 0.0000 0.5000 1
O O4 8 0.0000 0.2586 0.2377 1
] | 2.249 | 0.093 | 0.4814 | 0.0879 |
MP | Li3BiO4 | data_[Li24Bi8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.8354]
_cell_length_b [8.8354]
_cell_length_c [8.8354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Li3BiO4]
_chemical_formula_sum '[Li24 Bi8 O32]'
_cell_volume [689.7241]
_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 24 0.0991 0.3813 0.3813 1
Bi Bi1 8 0.1404 0.1404 0.1404 1
O O2 24 0.1224 0.1224 0.3716 1
O O3 8 0.1150 0.1150 0.8850 1
] | 1.207 | 0.031 | 0.3502 | 0.0374 |
MP | NdH10S3N3O11 | data_[Nd2H20S6N6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0290]
_cell_length_b [9.2639]
_cell_length_c [9.3579]
_cell_angle_alpha [117.4593]
_cell_angle_beta [95.2919]
_cell_angle_gamma [92.3900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdH10S3N3O11]
_chemical_formula_sum '[Nd2 H20 S6 N6 O22]'
_cell_volume [612.1918]
_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
[
Nd Nd0 2 0.2187 0.3838 0.2211 1
H H1 2 0.1201 0.9647 0.3095 1
H H2 2 0.1532 0.2327 0.6255 1
H H3 2 0.1929 0.4363 0.7304 1
H H4 2 0.2731 0.0291 0.1449 1
H H5 2 0.2947 0.0358 0.9776 1
H H6 2 0.3089 0.8959 0.3271 1
H H7 2 0.3234 0.3297 0.8870 1
H H8 2 0.3751 0.7920 0.7726 1
H H9 2 0.3800 0.9099 0.6821 1
H H10 2 0.4950 0.3391 0.9954 1
S S11 2 0.1327 0.7642 0.6200 1
S S12 2 0.1452 0.7187 0.1011 1
S S13 2 0.4005 0.3203 0.5843 1
N N14 2 0.2166 0.9050 0.2482 1
N N15 2 0.2447 0.3274 0.6938 1
N N16 2 0.3080 0.8687 0.7437 1
O O17 2 0.0184 0.2558 0.9635 1
O O18 2 0.0326 0.7269 0.7252 1
O O19 2 0.0607 0.8754 0.5664 1
O O20 2 0.1258 0.6075 0.1735 1
O O21 2 0.1769 0.6117 0.4869 1
O O22 2 0.2701 0.6707 0.9878 1
O O23 2 0.2971 0.1025 0.0963 1
O O24 2 0.3289 0.3010 0.4251 1
O O25 2 0.3717 0.3301 0.9892 1
O O26 2 0.4886 0.1814 0.5696 1
O O27 2 0.4971 0.4811 0.6837 1
] | 5.41 | 0.074 | 0.6929 | 0.0737 |
MP | K2TeBr6 | data_[K4Te2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [7.7014]
_cell_length_b [7.7014]
_cell_length_c [11.0974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [K2TeBr6]
_chemical_formula_sum '[K4 Te2 Br12]'
_cell_volume [658.2094]
_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 4 0.0000 0.5000 0.2500 1
Te Te1 2 0.0000 0.0000 0.0000 1
Br Br2 8 0.2016 0.2925 0.0000 1
Br Br3 4 0.0000 0.0000 0.2465 1
] | 2.141 | 0.01 | 0.4703 | 0.0152 |
MP | Al2O3 | data_[Al40O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.0351]
_cell_length_b [10.1463]
_cell_length_c [10.3003]
_cell_angle_alpha [92.2158]
_cell_angle_beta [90.6522]
_cell_angle_gamma [90.1952]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al40 O60]'
_cell_volume [1047.8997]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0010 0.0396 0.7441 1
Al Al1 1 0.0078 0.3527 0.1592 1
Al Al2 1 0.0125 0.6379 0.3189 1
Al Al3 1 0.0635 0.1234 0.9917 1
Al Al4 1 0.0835 0.4290 0.7074 1
Al Al5 1 0.0967 0.7402 0.5898 1
Al Al6 1 0.0979 0.8995 0.2129 1
Al Al7 1 0.1301 0.7329 0.8346 1
Al Al8 1 0.1358 0.1204 0.4827 1
Al Al9 1 0.1996 0.6316 0.0843 1
Al Al10 1 0.2131 0.1719 0.2309 1
Al Al11 1 0.2270 0.4032 0.4511 1
Al Al12 1 0.2476 0.3529 0.9391 1
Al Al13 1 0.3107 0.9335 0.0237 1
Al Al14 1 0.3140 0.1319 0.7766 1
Al Al15 1 0.3395 0.8804 0.4023 1
Al Al16 1 0.3418 0.5348 0.7701 1
Al Al17 1 0.3551 0.6235 0.4550 1
Al Al18 1 0.3901 0.8479 0.7511 1
Al Al19 1 0.4292 0.1418 0.5277 1
Al Al20 1 0.4717 0.4894 0.2224 1
Al Al21 1 0.4850 0.7434 0.2017 1
Al Al22 1 0.4883 0.2063 0.0590 1
Al Al23 1 0.5072 0.0277 0.2236 1
Al Al24 1 0.6106 0.9116 0.9653 1
Al Al25 1 0.6133 0.8617 0.5501 1
Al Al26 1 0.6168 0.4560 0.9614 1
Al Al27 1 0.6484 0.6774 0.8086 1
Al Al28 1 0.6565 0.1426 0.7212 1
Al Al29 1 0.6567 0.3568 0.4768 1
Al Al30 1 0.7399 0.5212 0.2186 1
Al Al31 1 0.7816 0.8455 0.2649 1
Al Al32 1 0.7934 0.1595 0.9340 1
Al Al33 1 0.7945 0.6664 0.5074 1
Al Al34 1 0.7949 0.3689 0.7695 1
Al Al35 1 0.8158 0.1830 0.2464 1
Al Al36 1 0.8271 0.0752 0.4896 1
Al Al37 1 0.9016 0.8395 0.9826 1
Al Al38 1 0.9110 0.5365 0.9530 1
Al Al39 1 0.9333 0.3787 0.4277 1
O O40 1 0.0274 0.2080 0.2766 1
O O41 1 0.0384 0.5129 0.0923 1
O O42 1 0.0636 0.3417 0.5538 1
O O43 1 0.0685 0.8629 0.7184 1
O O44 1 0.0737 0.4796 0.3622 1
O O45 1 0.0756 0.6038 0.6954 1
O O46 1 0.1258 0.7287 0.2293 1
O O47 1 0.1267 0.1455 0.8308 1
O O48 1 0.1574 0.2783 0.0748 1
O O49 1 0.1642 0.0270 0.1036 1
O O50 1 0.1745 0.9846 0.3571 1
O O51 1 0.2060 0.7886 0.9940 1
O O52 1 0.2317 0.7527 0.4800 1
O O53 1 0.2405 0.2354 0.3978 1
O O54 1 0.2433 0.3714 0.7621 1
O O55 1 0.2445 0.5288 0.9391 1
O O56 1 0.2640 0.1036 0.6008 1
O O57 1 0.2909 0.7065 0.7566 1
O O58 1 0.3102 0.9694 0.8472 1
O O59 1 0.3198 0.5122 0.5815 1
O O60 1 0.3413 0.4823 0.3445 1
O O61 1 0.3607 0.6197 0.1518 1
O O62 1 0.3659 0.8849 0.1989 1
O O63 1 0.3714 0.2285 0.9235 1
O O64 1 0.3858 0.1662 0.1952 1
O O65 1 0.4441 0.8688 0.5937 1
O O66 1 0.4591 0.7371 0.3778 1
O O67 1 0.4653 0.0134 0.3999 1
O O68 1 0.4775 0.0127 0.0333 1
O O69 1 0.4814 0.1329 0.6986 1
O O70 1 0.5054 0.2766 0.4688 1
O O71 1 0.5058 0.3832 0.0798 1
O O72 1 0.5131 0.5401 0.8375 1
O O73 1 0.5239 0.8054 0.8502 1
O O74 1 0.5973 0.6140 0.1602 1
O O75 1 0.6189 0.4566 0.3332 1
O O76 1 0.6223 0.8757 0.1772 1
O O77 1 0.6502 0.1528 0.1644 1
O O78 1 0.6742 0.0440 0.8778 1
O O79 1 0.6842 0.2972 0.8954 1
O O80 1 0.6855 0.7219 0.6421 1
O O81 1 0.6909 0.3074 0.6448 1
O O82 1 0.7010 0.0166 0.5920 1
O O83 1 0.7173 0.8014 0.4224 1
O O84 1 0.7400 0.7892 0.9430 1
O O85 1 0.7615 0.5403 0.8244 1
O O86 1 0.7751 0.4846 0.0502 1
O O87 1 0.8040 0.2397 0.4299 1
O O88 1 0.8104 0.4904 0.5051 1
O O89 1 0.8202 0.0169 0.3257 1
O O90 1 0.8451 0.6603 0.2645 1
O O91 1 0.8565 0.1671 0.7680 1
O O92 1 0.8576 0.3791 0.2539 1
O O93 1 0.9105 0.2057 0.0592 1
O O94 1 0.9269 0.8794 0.1515 1
O O95 1 0.9516 0.9919 0.9170 1
O O96 1 0.9641 0.4055 0.8314 1
O O97 1 0.9656 0.7167 0.4772 1
O O98 1 0.9822 0.6954 0.9249 1
O O99 1 0.9886 0.0636 0.5634 1
] | 3.264 | 0.209 | 0.5684 | 0.1611 |
MP | LiVP2O7 | data_[Li2V2P4O14]
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 [P1]
_cell_length_a [5.2765]
_cell_length_b [5.3623]
_cell_length_c [9.0768]
_cell_angle_alpha [97.5506]
_cell_angle_beta [98.0970]
_cell_angle_gamma [104.1662]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVP2O7]
_chemical_formula_sum '[Li2 V2 P4 O14]'
_cell_volume [242.8195]
_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 0.2973 0.6908 0.5007 1
Li Li1 1 0.6828 0.2893 0.0096 1
V V2 1 0.3256 0.6842 0.9990 1
V V3 1 0.6813 0.3231 0.5022 1
P P4 1 0.2151 0.2274 0.7031 1
P P5 1 0.2242 0.2097 0.2012 1
P P6 1 0.7795 0.7860 0.2984 1
P P7 1 0.7854 0.7820 0.7951 1
O O8 1 0.0165 0.9767 0.2470 1
O O9 1 0.0617 0.3826 0.6105 1
O O10 1 0.0820 0.3719 0.1096 1
O O11 1 0.3738 0.3760 0.8574 1
O O12 1 0.3801 0.3697 0.3548 1
O O13 1 0.3836 0.0965 0.6096 1
O O14 1 0.3836 0.0638 0.1089 1
O O15 1 0.6103 0.8989 0.8906 1
O O16 1 0.6137 0.6283 0.1461 1
O O17 1 0.6238 0.6184 0.6448 1
O O18 1 0.6377 0.9532 0.3881 1
O O19 1 0.9006 0.6124 0.3933 1
O O20 1 0.9607 0.6463 0.8873 1
O O21 1 0.9806 0.0131 0.7428 1
] | 2.212 | 0.04 | 0.4776 | 0.0456 |
MP | Sr3Y2(BO3)4 | data_[Sr12Y8B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5487]
_cell_length_b [15.7981]
_cell_length_c [8.7281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr3Y2(BO3)4]
_chemical_formula_sum '[Sr12 Y8 B16 O48]'
_cell_volume [1040.8783]
_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 0.1744 0.1246 0.6533 1
Sr Sr1 4 0.1765 0.7500 0.5284 1
Y Y2 8 0.0122 0.0829 0.1721 1
B B3 8 0.1665 0.5380 0.4458 1
B B4 4 0.0205 0.7500 0.1060 1
B B5 4 0.2197 0.2500 0.3531 1
O O6 8 0.0318 0.1736 0.9612 1
O O7 8 0.0817 0.5876 0.5532 1
O O8 8 0.1065 0.5361 0.2945 1
O O9 8 0.1795 0.5061 0.9820 1
O O10 8 0.2466 0.6730 0.7777 1
O O11 4 0.1062 0.7500 0.2466 1
O O12 4 0.1453 0.2500 0.4940 1
] | 4.543 | 0.04 | 0.6492 | 0.0456 |
MP | ZnInGaO4 | data_[Zn3In3Ga3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3607]
_cell_length_b [3.3607]
_cell_length_c [26.1402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnInGaO4]
_chemical_formula_sum '[Zn3 In3 Ga3 O12]'
_cell_volume [255.6745]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.0000 0.2184 1
In In1 3 0.0000 0.0000 0.0028 1
Ga Ga2 3 0.0000 0.0000 0.7870 1
O O3 3 0.0000 0.0000 0.1217 1
O O4 3 0.0000 0.0000 0.2951 1
O O5 3 0.0000 0.0000 0.7114 1
O O6 3 0.0000 0.0000 0.8636 1
] | 1.069 | 0.02 | 0.3271 | 0.0264 |
MP | Ga4SbS9N3O2 | data_[Ga16Sb4S36N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [12.9804]
_cell_length_b [12.9804]
_cell_length_c [12.9804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Ga4SbS9N3O2]
_chemical_formula_sum '[Ga16 Sb4 S36 N12 O8]'
_cell_volume [2187.0626]
_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
[
Ga Ga0 12 0.0372 0.3205 0.9628 1
Ga Ga1 4 0.1225 0.6225 0.8775 1
Sb Sb2 4 0.1139 0.1139 0.1139 1
S S3 12 0.0422 0.3612 0.1396 1
S S4 12 0.0660 0.1097 0.6693 1
S S5 12 0.0687 0.5768 0.3423 1
N N6 12 0.0053 0.7350 0.0671 1
O O7 4 0.1010 0.8990 0.3990 1
O O8 4 0.1980 0.6980 0.8020 1
] | 0.16 | 1.088 | 0.0918 | 0.4766 |
MP | K2SbAuF6 | data_[K8Sb4Au4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.3143]
_cell_length_b [9.3143]
_cell_length_c [9.3143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2SbAuF6]
_chemical_formula_sum '[K8 Sb4 Au4 F24]'
_cell_volume [808.0721]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2335 1
] | 0.694 | 0.312 | 0.2529 | 0.2146 |
MP | Ga7Sb7(Te4Cl13)2 | data_[Ga14Sb14Te16Cl52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.0598]
_cell_length_b [16.0436]
_cell_length_c [19.3991]
_cell_angle_alpha [68.0886]
_cell_angle_beta [83.8449]
_cell_angle_gamma [88.6115]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ga7Sb7(Te4Cl13)2]
_chemical_formula_sum '[Ga14 Sb14 Te16 Cl52]'
_cell_volume [3174.6136]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0815 0.3428 0.4523 1
Ga Ga1 2 0.1891 0.3634 0.7599 1
Ga Ga2 2 0.1982 0.0267 0.8409 1
Ga Ga3 2 0.2123 0.5225 0.8712 1
Ga Ga4 2 0.2223 0.8626 0.5996 1
Ga Ga5 2 0.3016 0.6933 0.0606 1
Ga Ga6 2 0.4382 0.3377 0.4525 1
Sb Sb7 2 0.1088 0.2712 0.2362 1
Sb Sb8 2 0.1189 0.8097 0.2115 1
Sb Sb9 2 0.2532 0.7888 0.4075 1
Sb Sb10 2 0.2757 0.0377 0.2341 1
Sb Sb11 2 0.3176 0.2778 0.0478 1
Sb Sb12 2 0.4828 0.2610 0.2313 1
Sb Sb13 2 0.4841 0.8244 0.2184 1
Te Te14 2 0.0636 0.8863 0.3214 1
Te Te15 2 0.1024 0.1799 0.1322 1
Te Te16 2 0.2820 0.1677 0.3314 1
Te Te17 2 0.2926 0.6918 0.3056 1
Te Te18 2 0.3122 0.9439 0.1268 1
Te Te19 2 0.3135 0.3861 0.1386 1
Te Te20 2 0.4585 0.9104 0.3264 1
Te Te21 2 0.4868 0.1521 0.1390 1
Cl Cl22 2 0.0159 0.0270 0.9003 1
Cl Cl23 2 0.0508 0.8982 0.6542 1
Cl Cl24 2 0.0531 0.3606 0.6866 1
Cl Cl25 2 0.0721 0.1981 0.4832 1
Cl Cl26 2 0.0727 0.6074 0.4950 1
Cl Cl27 2 0.1116 0.4313 0.9746 1
Cl Cl28 2 0.1193 0.4149 0.3323 1
Cl Cl29 2 0.1364 0.5011 0.7721 1
Cl Cl30 2 0.1681 0.2649 0.8731 1
Cl Cl31 2 0.1731 0.7992 0.0142 1
Cl Cl32 2 0.1738 0.6640 0.8460 1
Cl Cl33 2 0.2129 0.9128 0.8058 1
Cl Cl34 2 0.2158 0.5978 0.1671 1
Cl Cl35 2 0.2240 0.7198 0.6214 1
Cl Cl36 2 0.2247 0.1505 0.7394 1
Cl Cl37 2 0.2250 0.9422 0.4774 1
Cl Cl38 2 0.2495 0.3767 0.5019 1
Cl Cl39 2 0.3397 0.0286 0.9128 1
Cl Cl40 2 0.3721 0.3799 0.7029 1
Cl Cl41 2 0.3808 0.6250 0.9871 1
Cl Cl42 2 0.3824 0.9038 0.6390 1
Cl Cl43 2 0.4027 0.4876 0.8664 1
Cl Cl44 2 0.4347 0.1925 0.4883 1
Cl Cl45 2 0.4360 0.6147 0.4905 1
Cl Cl46 2 0.4526 0.4069 0.3320 1
Cl Cl47 2 0.4642 0.7565 0.0840 1
] | 1.4 | 0.0 | 0.3796 | 0.0 |
MP | P2H4PbO4 | data_[P8H16Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9292]
_cell_length_b [6.0994]
_cell_length_c [6.0666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P2H4PbO4]
_chemical_formula_sum '[P8 H16 Pb4 O16]'
_cell_volume [588.4694]
_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
[
P P0 8 0.1382 0.2479 0.2711 1
H H1 8 0.1936 0.1182 0.4078 1
H H2 8 0.1942 0.3717 0.1476 1
Pb Pb3 4 0.0000 0.2497 0.7500 1
O O4 8 0.0871 0.0967 0.1132 1
O O5 8 0.0899 0.4028 0.4167 1
] | 3.879 | 0.0 | 0.6102 | 0.0 |
MP | TiMn3O8 | data_[Ti3Mn9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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 [5.8136]
_cell_length_b [5.8136]
_cell_length_c [14.4908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TiMn3O8]
_chemical_formula_sum '[Ti3 Mn9 O24]'
_cell_volume [424.1515]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 -0.0000 -0.0000 0.0000 1
Mn Mn1 9 0.0000 0.5000 0.5000 1
O O2 18 0.0359 0.5180 0.7567 1
O O3 6 0.0000 0.0000 0.2340 1
] | 1.436 | 0.108 | 0.3847 | 0.0985 |
MP | Li4NbCo3O8 | data_[Li4Nb1Co3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1330]
_cell_length_b [5.6383]
_cell_length_c [6.5382]
_cell_angle_alpha [89.9295]
_cell_angle_beta [89.5844]
_cell_angle_gamma [89.9670]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4NbCo3O8]
_chemical_formula_sum '[Li4 Nb1 Co3 O8]'
_cell_volume [189.2219]
_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 0.4991 0.5790 0.8627 1
Li Li1 1 0.4993 0.0931 0.6238 1
Li Li2 1 0.9926 0.9076 0.3897 1
Li Li3 1 0.9935 0.4397 0.1253 1
Nb Nb4 1 0.5047 0.0838 0.1240 1
Co Co5 1 0.5044 0.5744 0.3903 1
Co Co6 1 0.9893 0.9083 0.8552 1
Co Co7 1 0.9938 0.4144 0.6277 1
O O8 1 0.3630 0.4175 0.6260 1
O O9 1 0.3824 0.9277 0.8896 1
O O10 1 0.3901 0.9189 0.3592 1
O O11 1 0.3906 0.4017 0.1288 1
O O12 1 0.8718 0.0795 0.1222 1
O O13 1 0.8817 0.5755 0.3885 1
O O14 1 0.8840 0.5821 0.8638 1
O O15 1 0.8863 0.0967 0.6233 1
] | 1.418 | 0.073 | 0.3821 | 0.0729 |
MP | Mn3ZnO10 | data_[Mn6Zn2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7400]
_cell_length_b [7.7413]
_cell_length_c [8.5075]
_cell_angle_alpha [66.7734]
_cell_angle_beta [65.6330]
_cell_angle_gamma [60.2357]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn3ZnO10]
_chemical_formula_sum '[Mn6 Zn2 O20]'
_cell_volume [391.3308]
_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 0.1420 0.5705 0.0035 1
Mn Mn1 2 0.2853 0.1424 0.9987 1
Mn Mn2 2 0.4263 0.7134 0.0039 1
Zn Zn3 2 0.0605 0.0614 0.7950 1
O O4 2 0.0072 0.1709 0.1363 1
O O5 2 0.0081 0.0746 0.5009 1
O O6 2 0.1377 0.4152 0.8702 1
O O7 2 0.1654 0.6914 0.1500 1
O O8 2 0.2880 0.2633 0.5061 1
O O9 2 0.2954 0.2958 0.1261 1
O O10 2 0.3029 0.9826 0.8626 1
O O11 2 0.4166 0.5628 0.8731 1
O O12 2 0.4322 0.8698 0.1306 1
O O13 2 0.4731 0.1490 0.4844 1
] | 0.933 | 0.305 | 0.3024 | 0.2112 |
MP | Li2Cr3NiO8 | data_[Li8Cr12Ni4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3094]
_cell_length_b [8.3355]
_cell_length_c [8.3892]
_cell_angle_alpha [89.8864]
_cell_angle_beta [89.8425]
_cell_angle_gamma [89.6784]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Cr3NiO8]
_chemical_formula_sum '[Li8 Cr12 Ni4 O32]'
_cell_volume [581.0513]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0006 0.5037 0.5000 1
Li Li1 1 0.2515 0.7505 0.7502 1
Li Li2 1 0.2524 0.2500 0.2477 1
Li Li3 1 0.4977 0.0008 0.4985 1
Li Li4 1 0.5028 0.5036 0.0017 1
Li Li5 1 0.7481 0.7494 0.2507 1
Li Li6 1 0.7502 0.2493 0.7502 1
Li Li7 1 0.9963 0.0024 0.9998 1
Cr Cr8 1 0.1178 0.1210 0.6247 1
Cr Cr9 1 0.1204 0.8725 0.3773 1
Cr Cr10 1 0.1255 0.3730 0.8673 1
Cr Cr11 1 0.3716 0.8703 0.1283 1
Cr Cr12 1 0.3751 0.1218 0.8709 1
Cr Cr13 1 0.3775 0.6234 0.3802 1
Cr Cr14 1 0.6235 0.1239 0.1281 1
Cr Cr15 1 0.6264 0.6251 0.6215 1
Cr Cr16 1 0.6291 0.3728 0.3782 1
Cr Cr17 1 0.8694 0.8719 0.6257 1
Cr Cr18 1 0.8765 0.6253 0.8777 1
Cr Cr19 1 0.8794 0.3726 0.1224 1
Ni Ni20 1 0.1235 0.6274 0.1250 1
Ni Ni21 1 0.3755 0.3768 0.6252 1
Ni Ni22 1 0.6276 0.8760 0.8751 1
Ni Ni23 1 0.8766 0.1281 0.3734 1
O O24 1 0.1041 0.3754 0.1047 1
O O25 1 0.1054 0.6100 0.8774 1
O O26 1 0.1059 0.8837 0.6157 1
O O27 1 0.1244 0.3585 0.6438 1
O O28 1 0.1330 0.1062 0.3988 1
O O29 1 0.1360 0.1333 0.8566 1
O O30 1 0.1405 0.6448 0.3678 1
O O31 1 0.1447 0.8782 0.1399 1
O O32 1 0.3552 0.3540 0.8809 1
O O33 1 0.3563 0.1262 0.6475 1
O O34 1 0.3592 0.8609 0.3648 1
O O35 1 0.3764 0.6470 0.1439 1
O O36 1 0.3847 0.1092 0.1063 1
O O37 1 0.3876 0.6234 0.6033 1
O O38 1 0.3943 0.3968 0.3705 1
O O39 1 0.3954 0.8889 0.8882 1
O O40 1 0.6053 0.8976 0.1298 1
O O41 1 0.6131 0.1096 0.8920 1
O O42 1 0.6144 0.6092 0.3850 1
O O43 1 0.6212 0.3853 0.6060 1
O O44 1 0.6263 0.1412 0.3571 1
O O45 1 0.6401 0.3574 0.1334 1
O O46 1 0.6415 0.6450 0.8632 1
O O47 1 0.6475 0.8671 0.6258 1
O O48 1 0.8569 0.8632 0.8640 1
O O49 1 0.8570 0.3773 0.3580 1
O O50 1 0.8596 0.1441 0.1309 1
O O51 1 0.8692 0.6050 0.1041 1
O O52 1 0.8698 0.6410 0.6443 1
O O53 1 0.8913 0.3864 0.8845 1
O O54 1 0.8924 0.1060 0.6225 1
O O55 1 0.8964 0.8766 0.3897 1
] | 0.613 | 0.059 | 0.2339 | 0.0618 |
MP | SrU2(AsO10)2 | data_[Sr2U4As4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.3244]
_cell_length_b [7.3365]
_cell_length_c [15.4756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrU2(AsO10)2]
_chemical_formula_sum '[Sr2 U4 As4 O40]'
_cell_volume [822.4921]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3587 0.1752 0.7638 1
U U1 2 0.0971 0.2545 0.9540 1
U U2 2 0.6354 0.2559 0.5741 1
As As3 2 0.1199 0.2447 0.5172 1
As As4 2 0.6131 0.2440 0.0086 1
O O5 2 0.0261 0.0484 0.7067 1
O O6 2 0.0760 0.2539 0.8331 1
O O7 2 0.0951 0.4356 0.4533 1
O O8 2 0.1249 0.0547 0.4536 1
O O9 2 0.1364 0.2542 0.0723 1
O O10 2 0.2828 0.4963 0.7143 1
O O11 2 0.3229 0.2542 0.5914 1
O O12 2 0.3416 0.1794 0.3118 1
O O13 2 0.3876 0.1902 0.2378 1
O O14 2 0.4102 0.2515 0.9345 1
O O15 2 0.5308 0.4822 0.7945 1
O O16 2 0.6052 0.2572 0.4557 1
O O17 2 0.6077 0.0540 0.0735 1
O O18 2 0.6332 0.4376 0.0719 1
O O19 2 0.6478 0.2545 0.6951 1
O O20 2 0.7628 0.0457 0.3080 1
O O21 2 0.7756 0.2025 0.2717 1
O O22 2 0.7911 0.2311 0.9482 1
O O23 2 0.9356 0.2524 0.2566 1
O O24 2 0.9449 0.2309 0.5805 1
] | 0.097 | 0.735 | 0.0629 | 0.378 |
MP | Sm4Se3O4 | data_[Sm8Se6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.4348]
_cell_length_b [3.9721]
_cell_length_c [12.8394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sm4Se3O4]
_chemical_formula_sum '[Sm8 Se6 O8]'
_cell_volume [430.1690]
_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
[
Sm Sm0 4 0.2372 0.0000 0.6816 1
Sm Sm1 2 0.0000 0.0000 0.0013 1
Sm Sm2 2 0.5000 0.0000 0.0180 1
Se Se3 4 0.3507 0.0000 0.3551 1
Se Se4 2 0.0000 0.0000 0.3124 1
O O5 4 0.2441 0.0000 0.0870 1
O O6 2 0.0000 0.0000 0.5877 1
O O7 2 0.5000 0.0000 0.6158 1
] | 1.289 | 0.0 | 0.363 | 0.0 |
MP | Li5Fe5Si7O24 | data_[Li5Fe5Si7O24]
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 [P1]
_cell_length_a [7.8666]
_cell_length_b [7.9073]
_cell_length_c [9.3678]
_cell_angle_alpha [90.3792]
_cell_angle_beta [90.9426]
_cell_angle_gamma [90.9889]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Fe5Si7O24]
_chemical_formula_sum '[Li5 Fe5 Si7 O24]'
_cell_volume [582.5330]
_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 0.0136 0.2573 0.0222 1
Li Li1 1 0.4225 0.2937 0.7426 1
Li Li2 1 0.5197 0.7653 0.2428 1
Li Li3 1 0.7490 0.5443 0.2664 1
Li Li4 1 0.7753 0.9948 0.9976 1
Fe Fe5 1 0.3823 0.1527 0.9968 1
Fe Fe6 1 0.4103 0.5949 0.0037 1
Fe Fe7 1 0.5733 0.4196 0.5045 1
Fe Fe8 1 0.6740 0.1240 0.2551 1
Fe Fe9 1 0.8440 0.6204 0.9899 1
Si Si10 1 0.0843 0.0708 0.2555 1
Si Si11 1 0.1288 0.6749 0.2634 1
Si Si12 1 0.1507 0.3730 0.4894 1
Si Si13 1 0.3180 0.8826 0.7408 1
Si Si14 1 0.6162 0.8362 0.5166 1
Si Si15 1 0.8728 0.3181 0.7388 1
Si Si16 1 0.9259 0.9213 0.7387 1
O O17 1 0.0138 0.3686 0.6195 1
O O18 1 0.1063 0.8757 0.3113 1
O O19 1 0.1110 0.2048 0.3892 1
O O20 1 0.1160 0.8818 0.6850 1
O O21 1 0.1251 0.5518 0.4047 1
O O22 1 0.2017 0.1274 0.1226 1
O O23 1 0.3079 0.6601 0.1814 1
O O24 1 0.3446 0.3671 0.5540 1
O O25 1 0.3494 0.7355 0.8554 1
O O26 1 0.3617 0.0694 0.8064 1
O O27 1 0.3780 0.3770 0.9348 1
O O28 1 0.4405 0.8537 0.6030 1
O O29 1 0.5744 0.0612 0.0795 1
O O30 1 0.6023 0.9487 0.3728 1
O O31 1 0.6304 0.6447 0.4494 1
O O32 1 0.6356 0.6347 0.0838 1
O O33 1 0.6554 0.3368 0.3338 1
O O34 1 0.6797 0.3409 0.6763 1
O O35 1 0.7864 0.8880 0.6110 1
O O36 1 0.8744 0.8192 0.8832 1
O O37 1 0.8968 0.0970 0.1777 1
O O38 1 0.9047 0.4205 0.8902 1
O O39 1 0.9062 0.1208 0.7953 1
O O40 1 0.9665 0.6071 0.1659 1
] | 2.391 | 0.082 | 0.4953 | 0.0798 |
MP | Ba2VO4 | data_[Ba8V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2603]
_cell_length_b [7.7949]
_cell_length_c [11.7883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2VO4]
_chemical_formula_sum '[Ba8 V4 O16]'
_cell_volume [510.3398]
_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 0.0224 0.5049 0.8018 1
Ba Ba1 4 0.3113 0.1586 0.0729 1
V V2 4 0.3416 0.7198 0.0819 1
O O3 4 0.1411 0.6732 0.6334 1
O O4 4 0.2568 0.6748 0.4268 1
O O5 4 0.2809 0.0071 0.5784 1
O O6 4 0.3340 0.2466 0.8262 1
] | 1.546 | 0.0 | 0.3999 | 0.0 |
MP | Rb2NiF6 | data_[Rb8Ni4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5950]
_cell_length_b [8.5950]
_cell_length_c [8.5950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NiF6]
_chemical_formula_sum '[Rb8 Ni4 F24]'
_cell_volume [634.9521]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2100 1
] | 2.422 | 0.0 | 0.4983 | 0.0 |
MP | KB(S2O7)2 | data_[K8B8S32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.7834]
_cell_length_b [15.1069]
_cell_length_c [14.1017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KB(S2O7)2]
_chemical_formula_sum '[K8 B8 S32 O112]'
_cell_volume [2503.5693]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2966 0.0151 0.7490 1
K K1 4 0.3815 0.4697 0.3279 1
B B2 4 0.0590 0.2642 0.0553 1
B B3 4 0.1038 0.2832 0.5438 1
S S4 4 0.0245 0.0951 0.0973 1
S S5 4 0.0804 0.3414 0.3655 1
S S6 4 0.1130 0.1573 0.4067 1
S S7 4 0.1682 0.1435 0.9517 1
S S8 4 0.1867 0.4111 0.0711 1
S S9 4 0.2225 0.2975 0.7088 1
S S10 4 0.4486 0.0808 0.5116 1
S S11 4 0.4761 0.2162 0.1975 1
O O12 4 0.0145 0.2471 0.6021 1
O O13 4 0.0219 0.0989 0.4256 1
O O14 4 0.0314 0.1948 0.1244 1
O O15 4 0.0417 0.0435 0.1821 1
O O16 4 0.0505 0.2370 0.3417 1
O O17 4 0.0534 0.3459 0.4718 1
O O18 4 0.0603 0.4593 0.0755 1
O O19 4 0.0864 0.2223 0.9638 1
O O20 4 0.0996 0.3113 0.7553 1
O O21 4 0.1248 0.0930 0.8708 1
O O22 4 0.1465 0.0836 0.0481 1
O O23 4 0.1556 0.3150 0.1004 1
O O24 4 0.1590 0.2083 0.4967 1
O O25 4 0.1919 0.3294 0.6048 1
O O26 4 0.1986 0.3564 0.3546 1
O O27 4 0.2079 0.1269 0.3584 1
O O28 4 0.2202 0.4152 0.9760 1
O O29 4 0.2503 0.2051 0.7118 1
O O30 4 0.2532 0.4505 0.1483 1
O O31 4 0.2853 0.1673 0.9626 1
O O32 4 0.2955 0.3610 0.7561 1
O O33 4 0.3541 0.0439 0.5557 1
O O34 4 0.4152 0.1348 0.1849 1
O O35 4 0.4308 0.2875 0.2491 1
O O36 4 0.4323 0.4229 0.5285 1
O O37 4 0.4569 0.1809 0.5371 1
O O38 4 0.4624 0.0661 0.4131 1
O O39 4 0.4949 0.1124 0.8086 1
] | 5.601 | 0.0 | 0.7017 | 0.0 |
MP | CsMg30SbO32 | data_[Cs1Mg30Sb1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.7278]
_cell_length_b [8.7278]
_cell_length_c [8.7202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsMg30SbO32]
_chemical_formula_sum '[Cs1 Mg30 Sb1 O32]'
_cell_volume [664.2573]
_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
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2535 0.2551 1
Mg Mg2 8 0.2431 0.5000 0.2562 1
Mg Mg3 4 0.2475 0.2475 0.0000 1
Mg Mg4 4 0.2489 0.2489 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Sb Sb9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2506 0.2506 0.2486 1
O O11 4 0.0000 0.2574 0.5000 1
O O12 4 0.0000 0.2844 0.0000 1
O O13 4 0.0000 0.5000 0.2587 1
O O14 4 0.2434 0.5000 0.0000 1
O O15 4 0.2507 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2851 1
O O17 2 0.5000 0.5000 0.2627 1
] | 2.389 | 0.165 | 0.4951 | 0.1354 |
MP | K2NaInAs2 | data_[K8Na4In4As8]
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
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.8243]
_cell_length_b [15.4978]
_cell_length_c [6.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2NaInAs2]
_chemical_formula_sum '[K8 Na4 In4 As8]'
_cell_volume [726.4449]
_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 0.2394 0.8241 0.0000 1
Na Na1 4 0.0000 0.0000 0.2500 1
In In2 4 0.0000 0.5000 0.2500 1
As As3 8 0.2175 0.3982 0.5000 1
] | 0.623 | 0.0 | 0.2363 | 0.0 |
MP | Li4V5(P3O11)2 | data_[Li8V10P12O44]
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 [P2_1/c]
_cell_length_a [12.8120]
_cell_length_b [6.6736]
_cell_length_c [10.8658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4V5(P3O11)2]
_chemical_formula_sum '[Li8 V10 P12 O44]'
_cell_volume [902.5089]
_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 0.1852 0.6460 0.0565 1
Li Li1 4 0.3449 0.0239 0.3801 1
V V2 4 0.1319 0.2452 0.7820 1
V V3 4 0.3360 0.0164 0.8035 1
V V4 2 0.0000 0.0000 0.0000 1
P P5 4 0.0922 0.7386 0.7771 1
P P6 4 0.2647 0.1052 0.0671 1
P P7 4 0.4166 0.7234 0.5816 1
O O8 4 0.0097 0.7062 0.6470 1
O O9 4 0.0137 0.7224 0.3652 1
O O10 4 0.1633 0.5799 0.2566 1
O O11 4 0.1649 0.5592 0.8307 1
O O12 4 0.1759 0.5517 0.5431 1
O O13 4 0.2519 0.2456 0.6701 1
O O14 4 0.2751 0.2097 0.9428 1
O O15 4 0.3477 0.6209 0.1297 1
O O16 4 0.3784 0.5036 0.6243 1
O O17 4 0.3894 0.7305 0.4358 1
O O18 4 0.4642 0.2351 0.8550 1
] | 2.353 | 0.048 | 0.4917 | 0.0526 |
MP | KCN | data_[K2C2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.7431]
_cell_length_b [5.4470]
_cell_length_c [3.9600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KCN]
_chemical_formula_sum '[K2 C2 N2]'
_cell_volume [123.8336]
_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 0.0178 0.0000 0.9673 1
C C1 2 0.0745 0.5000 0.3632 1
N N2 2 0.4087 0.0000 0.5336 1
] | 5.022 | 0.169 | 0.6742 | 0.1378 |
MP | POsS | data_[P4Os4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7987]
_cell_length_b [5.8038]
_cell_length_c [5.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [POsS]
_chemical_formula_sum '[P4 Os4 S4]'
_cell_volume [184.7166]
_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
[
P P0 4 0.1498 0.1234 0.8752 1
Os Os1 4 0.2728 0.0030 0.2925 1
S S2 4 0.3369 0.6233 0.1916 1
] | 0.944 | 0.0 | 0.3045 | 0.0 |
MP | ErP2H3O10 | data_[Er2P4H6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4553]
_cell_length_b [6.9753]
_cell_length_c [9.7620]
_cell_angle_alpha [83.4132]
_cell_angle_beta [82.9204]
_cell_angle_gamma [89.9845]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErP2H3O10]
_chemical_formula_sum '[Er2 P4 H6 O20]'
_cell_volume [433.2834]
_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
[
Er Er0 1 0.3664 0.2506 0.9694 1
Er Er1 1 0.6359 0.7457 0.0333 1
P P2 1 0.0627 0.1438 0.2956 1
P P3 1 0.1856 0.7592 0.9405 1
P P4 1 0.8156 0.2357 0.0618 1
P P5 1 0.9386 0.8576 0.7068 1
H H6 1 0.0079 0.8203 0.4827 1
H H7 1 0.1643 0.2037 0.7174 1
H H8 1 0.3840 0.2993 0.6532 1
H H9 1 0.6068 0.7452 0.3504 1
H H10 1 0.8405 0.7932 0.2869 1
H H11 1 0.9941 0.1812 0.5199 1
O O12 1 0.0212 0.2512 0.9706 1
O O13 1 0.0357 0.2590 0.4243 1
O O14 1 0.0474 0.9263 0.3350 1
O O15 1 0.1471 0.7897 0.7807 1
O O16 1 0.2527 0.2171 0.1965 1
O O17 1 0.2953 0.2631 0.7402 1
O O18 1 0.3264 0.6294 0.1859 1
O O19 1 0.3290 0.9241 0.9686 1
O O20 1 0.3295 0.5799 0.9540 1
O O21 1 0.4760 0.0451 0.4459 1
O O22 1 0.5111 0.2140 0.4627 1
O O23 1 0.6700 0.0715 0.0352 1
O O24 1 0.6738 0.4163 0.0474 1
O O25 1 0.6785 0.3644 0.8154 1
O O26 1 0.7050 0.7394 0.2672 1
O O27 1 0.7471 0.7887 0.8059 1
O O28 1 0.8533 0.2053 0.2215 1
O O29 1 0.9587 0.7433 0.5775 1
O O30 1 0.9622 0.0747 0.6673 1
O O31 1 0.9801 0.7403 0.0322 1
] | 0.664 | 0.112 | 0.246 | 0.1012 |
MP | Li2Ti2MnCr2(PO4)6 | data_[Li2Ti2Mn1Cr2P6O24]
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
Mn 1.5500 1.4000 0.6483
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 [P1]
_cell_length_a [8.6010]
_cell_length_b [8.6362]
_cell_length_c [8.6389]
_cell_angle_alpha [60.0762]
_cell_angle_beta [60.1877]
_cell_angle_gamma [60.2410]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Ti2MnCr2(PO4)6]
_chemical_formula_sum '[Li2 Ti2 Mn1 Cr2 P6 O24]'
_cell_volume [455.4741]
_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 0.0047 0.9887 0.9981 1
Li Li1 1 0.7625 0.3522 0.1365 1
Ti Ti2 1 0.4241 0.8581 0.8579 1
Ti Ti3 1 0.5679 0.1387 0.1447 1
Mn Mn4 1 0.4964 0.5023 0.5094 1
Cr Cr5 1 0.0731 0.6451 0.6397 1
Cr Cr6 1 0.9301 0.3568 0.3585 1
P P7 1 0.2430 0.2519 0.9585 1
P P8 1 0.2466 0.9596 0.5431 1
P P9 1 0.2529 0.5406 0.2510 1
P P10 1 0.7508 0.0398 0.4597 1
P P11 1 0.7511 0.4607 0.7485 1
P P12 1 0.7519 0.7514 0.0375 1
O O13 1 0.0559 0.3059 0.1147 1
O O14 1 0.0671 0.1171 0.5085 1
O O15 1 0.0751 0.5037 0.3030 1
O O16 1 0.2445 0.9375 0.7329 1
O O17 1 0.2446 0.0850 0.9359 1
O O18 1 0.2477 0.7315 0.0846 1
O O19 1 0.2644 0.4155 0.7659 1
O O20 1 0.2669 0.7656 0.5545 1
O O21 1 0.2673 0.5565 0.4147 1
O O22 1 0.4178 0.1971 0.0095 1
O O23 1 0.4266 0.0042 0.3780 1
O O24 1 0.4382 0.3794 0.1937 1
O O25 1 0.5717 0.0001 0.6219 1
O O26 1 0.5719 0.6254 0.8033 1
O O27 1 0.5722 0.8087 0.9954 1
O O28 1 0.7343 0.2402 0.4346 1
O O29 1 0.7349 0.5788 0.2274 1
O O30 1 0.7353 0.4403 0.5883 1
O O31 1 0.7534 0.2750 0.9233 1
O O32 1 0.7534 0.9135 0.0668 1
O O33 1 0.7548 0.0721 0.2630 1
O O34 1 0.9319 0.4931 0.6955 1
O O35 1 0.9322 0.6973 0.8795 1
O O36 1 0.9324 0.8834 0.4889 1
] | 2.422 | 0.013 | 0.4983 | 0.0188 |
MP | VCrO4 | data_[V4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6446]
_cell_length_b [8.4465]
_cell_length_c [6.1918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [VCrO4]
_chemical_formula_sum '[V4 Cr4 O16]'
_cell_volume [295.2051]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.3549 0.2500 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.2349 0.0322 1
O O3 8 0.2336 0.0235 0.7500 1
] | 1.911 | 0.008 | 0.4451 | 0.0128 |
MP | Li4Ti2Ni3Sn3O16 | data_[Li8Ti4Ni6Sn6O32]
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
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3705]
_cell_length_b [6.1001]
_cell_length_c [9.6316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti2Ni3Sn3O16]
_chemical_formula_sum '[Li8 Ti4 Ni6 Sn6 O32]'
_cell_volume [608.8804]
_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 0.1772 0.5000 0.1093 1
Li Li1 2 0.3331 0.0000 0.5973 1
Li Li2 2 0.4795 0.5000 0.0106 1
Li Li3 2 0.4875 0.5000 0.4994 1
Ti Ti4 2 0.1765 0.5000 0.5058 1
Ti Ti5 2 0.3581 0.0000 0.0139 1
Ni Ni6 4 0.4177 0.2417 0.2856 1
Ni Ni7 2 0.3291 0.5000 0.7834 1
Sn Sn8 4 0.0858 0.2534 0.7863 1
Sn Sn9 2 0.1697 0.0000 0.2852 1
O O10 4 0.0767 0.2473 0.4026 1
O O11 4 0.2354 0.2766 0.6469 1
O O12 4 0.2686 0.2221 0.1609 1
O O13 4 0.4175 0.2413 0.9088 1
O O14 2 0.0122 0.5000 0.6575 1
O O15 2 0.1639 0.0000 0.9136 1
O O16 2 0.1734 0.5000 0.9018 1
O O17 2 0.3192 0.5000 0.4087 1
O O18 2 0.3481 0.0000 0.3885 1
O O19 2 0.4855 0.5000 0.1980 1
O O20 2 0.4871 0.0000 0.1504 1
O O21 2 0.4938 0.5000 0.6866 1
] | 0.238 | 0.05 | 0.1227 | 0.0544 |
MP | LiVF4 | data_[Li4V4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.5937]
_cell_length_b [11.6820]
_cell_length_c [4.9588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li4 V4 F16]'
_cell_volume [266.1094]
_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 0.0541 0.7500 1
V V1 4 0.0000 0.3209 0.7500 1
F F2 8 0.2290 0.1924 0.9215 1
F F3 8 0.2499 0.0678 0.4153 1
] | 2.208 | 0.048 | 0.4772 | 0.0526 |
MP | Li4Ti2Co3Sn3O16 | data_[Li8Ti4Co6Sn6O32]
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
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5626]
_cell_length_b [6.1142]
_cell_length_c [9.6684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti2Co3Sn3O16]
_chemical_formula_sum '[Li8 Ti4 Co6 Sn6 O32]'
_cell_volume [624.3963]
_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 0.1737 0.5000 0.1081 1
Li Li1 2 0.3327 0.0000 0.5992 1
Li Li2 2 0.4823 0.5000 0.0120 1
Li Li3 2 0.4896 0.5000 0.5025 1
Ti Ti4 2 0.1771 0.5000 0.5022 1
Ti Ti5 2 0.3416 0.0000 0.0081 1
Co Co6 4 0.4172 0.2383 0.2817 1
Co Co7 2 0.3287 0.5000 0.7836 1
Sn Sn8 4 0.0859 0.2561 0.7853 1
Sn Sn9 2 0.1711 0.0000 0.2888 1
O O10 4 0.0828 0.2541 0.4059 1
O O11 4 0.2360 0.2801 0.6470 1
O O12 4 0.2641 0.2178 0.1540 1
O O13 4 0.4182 0.2379 0.9121 1
O O14 2 0.0130 0.5000 0.6581 1
O O15 2 0.1658 0.0000 0.9091 1
O O16 2 0.1679 0.5000 0.9027 1
O O17 2 0.3269 0.5000 0.4029 1
O O18 2 0.3410 0.0000 0.3944 1
O O19 2 0.4785 0.0000 0.1592 1
O O20 2 0.4943 0.5000 0.1988 1
O O21 2 0.4980 0.5000 0.6901 1
] | 0.702 | 0.081 | 0.2547 | 0.079 |
MP | RbSO2F | data_[Rb2S2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8856]
_cell_length_b [6.0300]
_cell_length_c [7.4003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [RbSO2F]
_chemical_formula_sum '[Rb2 S2 O4 F2]'
_cell_volume [207.5884]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1568 0.7500 0.2848 1
S S1 2 0.3990 0.7500 0.8161 1
O O2 4 0.3348 0.5470 0.6983 1
F F3 2 0.2080 0.2500 0.1233 1
] | 4.11 | 0.012 | 0.6244 | 0.0176 |
MP | Ca3Ga2Si(SnO6)2 | data_[Ca24Ga16Si8Sn16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [12.6851]
_cell_length_b [12.6851]
_cell_length_c [12.4931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Ca3Ga2Si(SnO6)2]
_chemical_formula_sum '[Ca24 Ga16 Si8 Sn16 O96]'
_cell_volume [2010.2962]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1246 0.2500 0.3750 1
Ca Ca1 8 0.0000 0.0000 0.2500 1
Ga Ga2 16 0.1257 0.2500 0.8750 1
Si Si3 8 0.0000 0.0000 0.0000 1
Sn Sn4 16 0.0000 0.2500 0.1250 1
O O5 32 0.0286 0.1935 0.7770 1
O O6 32 0.0466 0.0917 0.0823 1
O O7 32 0.1516 0.2234 0.5730 1
] | 3.092 | 0.0 | 0.5554 | 0.0 |
MP | V2Ni2PbO8 | data_[V16Ni16Pb8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1cd]
_cell_length_a [12.4315]
_cell_length_b [12.4315]
_cell_length_c [8.4742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [110]
_chemical_formula_structural [V2Ni2PbO8]
_chemical_formula_sum '[V16 Ni16 Pb8 O64]'
_cell_volume [1309.6112]
_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
[
V V0 16 0.0804 0.2381 0.0518 1
Ni Ni1 16 0.1664 0.3287 0.6823 1
Pb Pb2 8 0.0000 0.0000 0.2573 1
O O3 16 0.0022 0.3259 0.6531 1
O O4 16 0.0047 0.1477 0.4541 1
O O5 16 0.1577 0.3174 0.9225 1
O O6 16 0.1632 0.1705 0.1889 1
] | 2.885 | 0.0 | 0.539 | 0.0 |
MP | K2Zn3Se4 | data_[K8Zn12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.0321]
_cell_length_b [11.5262]
_cell_length_c [13.9739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2Zn3Se4]
_chemical_formula_sum '[K8 Zn12 Se16]'
_cell_volume [971.5665]
_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 0.2346 0.1223 0.0000 1
Zn Zn1 8 0.0000 0.2250 0.2500 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
Se Se3 16 0.2237 0.3682 0.1450 1
] | 1.938 | 0.0 | 0.4482 | 0.0 |
MP | Sm5AgSe8 | data_[Sm10Ag2Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.8152]
_cell_length_b [8.8152]
_cell_length_c [8.9378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Sm5AgSe8]
_chemical_formula_sum '[Sm10 Ag2 Se16]'
_cell_volume [694.5411]
_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
[
Sm Sm0 8 0.1310 0.2526 0.3696 1
Sm Sm1 2 0.0000 0.5000 0.7500 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
Se Se3 8 0.0697 0.3185 0.0475 1
Se Se4 8 0.0754 0.1824 0.6849 1
] | 1.472 | 0.027 | 0.3898 | 0.0335 |
MP | Dy4GaSbS9 | data_[Dy32Ga8Sb8S72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [13.5348]
_cell_length_b [13.8646]
_cell_length_c [14.0960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Dy4GaSbS9]
_chemical_formula_sum '[Dy32 Ga8 Sb8 S72]'
_cell_volume [2645.1893]
_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
[
Dy Dy0 8 0.1008 0.1711 0.9913 1
Dy Dy1 8 0.1037 0.1108 0.4394 1
Dy Dy2 8 0.1830 0.1658 0.7085 1
Dy Dy3 8 0.1871 0.3905 0.4816 1
Ga Ga4 8 0.0913 0.3947 0.2185 1
Sb Sb5 8 0.1132 0.4193 0.7507 1
S S6 8 0.0113 0.1957 0.8124 1
S S7 8 0.0684 0.2535 0.5651 1
S S8 8 0.0815 0.0951 0.2424 1
S S9 8 0.0992 0.4107 0.9258 1
S S10 8 0.1909 0.3005 0.1221 1
S S11 8 0.1972 0.4887 0.3072 1
S S12 8 0.2454 0.2336 0.3759 1
S S13 8 0.2485 0.0578 0.0606 1
S S14 4 0.0000 0.0000 0.6250 1
S S15 4 0.0000 0.0000 0.9995 1
] | 2.009 | 0.003 | 0.4561 | 0.0058 |
MP | Ba2Hf7O16 | data_[Ba6Hf21O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.4674]
_cell_length_b [6.4674]
_cell_length_c [27.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2Hf7O16]
_chemical_formula_sum '[Ba6 Hf21 O48]'
_cell_volume [982.0570]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.3339 1
Hf Hf1 18 0.0026 0.6351 0.8834 1
Hf Hf2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0064 0.7391 0.9547 1
O O4 18 0.0129 0.7266 0.1374 1
O O5 6 0.0000 0.0000 0.2332 1
O O6 6 0.0000 0.0000 0.4330 1
] | 4.037 | 0.045 | 0.62 | 0.0501 |
MP | LiHoSe2 | data_[Li1Ho1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0697]
_cell_length_b [4.0697]
_cell_length_c [5.5482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiHoSe2]
_chemical_formula_sum '[Li1 Ho1 Se2]'
_cell_volume [91.8929]
_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 0.0000 0.0000 1
Ho Ho1 1 0.5000 0.5000 0.5000 1
Se Se2 1 0.0000 0.0000 0.5000 1
Se Se3 1 0.5000 0.5000 0.0000 1
] | 0.149 | 0.086 | 0.087 | 0.0827 |
MP | Li2CrSiO4 | data_[Li6Cr3Si3O12]
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 [P3_121]
_cell_length_a [5.1021]
_cell_length_b [5.1021]
_cell_length_c [11.7118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Li2CrSiO4]
_chemical_formula_sum '[Li6 Cr3 Si3 O12]'
_cell_volume [264.0276]
_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 0.1038 0.4370 0.4189 1
Cr Cr1 3 0.0000 0.4516 0.6667 1
Si Si2 3 0.0000 0.1997 0.1667 1
O O3 6 0.1206 0.4429 0.0596 1
O O4 6 0.1310 0.8433 0.4605 1
] | 3.079 | 0.041 | 0.5544 | 0.0465 |
MP | K2LaCl5 | data_[K8La4Cl20]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9633]
_cell_length_b [8.9437]
_cell_length_c [8.1316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2LaCl5]
_chemical_formula_sum '[K8 La4 Cl20]'
_cell_volume [942.7747]
_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 0.1715 0.0053 0.9524 1
La La1 4 0.0062 0.2500 0.4233 1
Cl Cl2 8 0.0790 0.5426 0.3363 1
Cl Cl3 4 0.0068 0.2500 0.0735 1
Cl Cl4 4 0.1804 0.2500 0.6307 1
Cl Cl5 4 0.2060 0.7500 0.6683 1
] | 4.163 | 0.0 | 0.6276 | 0.0 |
MP | Ba3Ta6(Si2O13)2 | data_[Ba3Ta6Si4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.1328]
_cell_length_b [9.1328]
_cell_length_c [7.8347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba3Ta6(Si2O13)2]
_chemical_formula_sum '[Ba3 Ta6 Si4 O26]'
_cell_volume [565.9287]
_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 3 0.0000 0.6015 0.5000 1
Ta Ta1 6 0.0000 0.2383 0.2448 1
Si Si2 4 0.3333 0.6667 0.2056 1
O O3 12 0.1828 0.4878 0.2828 1
O O4 6 0.0000 0.8229 0.2368 1
O O5 3 0.0000 0.2312 0.5000 1
O O6 3 0.0000 0.2744 0.0000 1
O O7 2 0.3333 0.6667 0.0000 1
] | 3.029 | 0.0 | 0.5505 | 0.0 |
MP | UCl6 | data_[U3Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [11.8484]
_cell_length_b [11.8484]
_cell_length_c [6.4680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [UCl6]
_chemical_formula_sum '[U3 Cl18]'
_cell_volume [786.3598]
_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
[
U U0 2 0.3333 0.6667 0.4851 1
U U1 1 0.0000 0.0000 0.0000 1
Cl Cl2 6 0.0982 0.9018 0.2212 1
Cl Cl3 6 0.1365 0.5682 0.2651 1
Cl Cl4 6 0.2351 0.4702 0.7055 1
] | 1.581 | 0.0 | 0.4046 | 0.0 |
MP | Cr2SiO4 | data_[Cr16Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Fddd]
_cell_length_a [5.7556]
_cell_length_b [9.8677]
_cell_length_c [11.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cr2SiO4]
_chemical_formula_sum '[Cr16 Si8 O32]'
_cell_volume [647.4504]
_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
[
Cr Cr0 16 0.0000 0.1489 0.5000 1
Si Si1 8 0.0000 0.0000 0.0000 1
O O2 32 0.0825 0.3535 0.1742 1
] | 1.996 | 0.022 | 0.4547 | 0.0285 |
MP | HgP5H27C11(OF)6 | data_[Hg2P10H54C22O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9415]
_cell_length_b [10.5308]
_cell_length_c [16.7920]
_cell_angle_alpha [96.3762]
_cell_angle_beta [100.0236]
_cell_angle_gamma [107.1345]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgP5H27C11(OF)6]
_chemical_formula_sum '[Hg2 P10 H54 C22 O12 F12]'
_cell_volume [1465.6055]
_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
[
Hg Hg0 2 0.4474 0.3285 0.7300 1
P P1 2 0.1132 0.2217 0.5445 1
P P2 2 0.1918 0.6840 0.0773 1
P P3 2 0.2775 0.1616 0.8005 1
P P4 2 0.3721 0.7327 0.3530 1
P P5 2 0.4751 0.5750 0.7734 1
H H6 2 0.0066 0.0370 0.7999 1
H H7 2 0.0239 0.2030 0.7794 1
H H8 2 0.0252 0.0745 0.6996 1
H H9 2 0.0904 0.6599 0.3486 1
H H10 2 0.1309 0.6394 0.2472 1
H H11 2 0.1552 0.5217 0.3134 1
H H12 2 0.2020 0.5417 0.7903 1
H H13 2 0.2337 0.3205 0.1819 1
H H14 2 0.2513 0.9410 0.8340 1
H H15 2 0.2514 0.1413 0.9387 1
H H16 2 0.2733 0.3095 0.9202 1
H H17 2 0.2750 0.9476 0.7304 1
H H18 2 0.2809 0.9223 0.3814 1
H H19 2 0.3115 0.7470 0.4852 1
H H20 2 0.3270 0.3552 0.0979 1
H H21 2 0.3365 0.5659 0.8866 1
H H22 2 0.3374 0.7068 0.8369 1
H H23 2 0.3423 0.2152 0.1463 1
H H24 2 0.3442 0.6082 0.6420 1
H H25 2 0.3535 0.9209 0.2876 1
H H26 2 0.4049 0.6193 0.4697 1
H H27 2 0.4423 0.3240 0.3420 1
H H28 2 0.4457 0.2523 0.9356 1
H H29 2 0.4462 0.0220 0.8151 1
H H30 2 0.4508 0.7648 0.7108 1
H H31 2 0.4742 0.2065 0.5084 1
H H32 2 0.4936 0.9730 0.3850 1
C C33 2 0.0618 0.1146 0.7657 1
C C34 2 0.1037 0.2897 0.4444 1
C C35 2 0.1662 0.6277 0.3111 1
C C36 2 0.1862 0.8245 0.0163 1
C C37 2 0.3163 0.2229 0.9098 1
C C38 2 0.3167 0.0014 0.7941 1
C C39 2 0.3229 0.5986 0.8268 1
C C40 2 0.3388 0.3191 0.1567 1
C C41 2 0.3749 0.9052 0.3514 1
C C42 2 0.4078 0.7214 0.4611 1
C C43 2 0.4551 0.6644 0.6874 1
O O44 2 0.0270 0.6345 0.0969 1
O O45 2 0.0602 0.8432 0.4515 1
O O46 2 0.2011 0.3452 0.6118 1
O O47 2 0.2142 0.1286 0.5400 1
O O48 2 0.2432 0.5849 0.0248 1
O O49 2 0.3214 0.7544 0.1550 1
F F50 2 0.0178 0.3779 0.4396 1
F F51 2 0.0348 0.1901 0.3764 1
F F52 2 0.0792 0.7812 0.9419 1
F F53 2 0.1446 0.9250 0.0577 1
F F54 2 0.2545 0.3588 0.4335 1
F F55 2 0.3331 0.8870 0.9993 1
] | 0.137 | 0.204 | 0.0817 | 0.1583 |
MP | Si4H2O9 | data_[Si32H16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [10.7748]
_cell_length_b [10.7745]
_cell_length_c [15.7319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Si4H2O9]
_chemical_formula_sum '[Si32 H16 O72]'
_cell_volume [1716.5713]
_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
[
Si Si0 8 0.0267 0.2756 0.6044 1
Si Si1 8 0.1763 0.4778 0.8970 1
Si Si2 8 0.2062 0.1246 0.2510 1
Si Si3 4 0.0000 0.0808 0.7500 1
Si Si4 4 0.0000 0.3306 0.2500 1
H H5 8 0.0055 0.2329 0.0445 1
H H6 8 0.1575 0.1019 0.5190 1
O O7 8 0.0101 0.1682 0.8359 1
O O8 8 0.0484 0.2093 0.5162 1
O O9 8 0.0750 0.4164 0.3365 1
O O10 8 0.0906 0.3763 0.9308 1
O O11 8 0.1043 0.2427 0.2221 1
O O12 8 0.1315 0.0059 0.2757 1
O O13 8 0.1654 0.3412 0.6624 1
O O14 8 0.2192 0.0367 0.5132 1
O O15 8 0.2484 0.4059 0.8348 1
] | 5.154 | 0.048 | 0.6807 | 0.0526 |
MP | Na3Np(HO3)2 | data_[Na24Np8H16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Np 1.3600 1.7500 1.0000
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [5.9863]
_cell_length_b [20.1574]
_cell_length_c [10.4862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na3Np(HO3)2]
_chemical_formula_sum '[Na24 Np8 H16 O48]'
_cell_volume [1265.3515]
_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 16 0.0240 0.4125 0.7944 1
Na Na1 8 0.0000 0.0000 0.6309 1
Np Np2 8 0.0000 0.0000 0.9706 1
H H3 16 0.0834 0.3946 0.2950 1
O O4 16 0.0045 0.1916 0.7199 1
O O5 16 0.0912 0.1942 0.3490 1
O O6 16 0.1044 0.1890 0.0627 1
] | 1.252 | 0.038 | 0.3573 | 0.0438 |
MP | Dy4MnSe7 | data_[Dy8Mn2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.1068]
_cell_length_b [3.9630]
_cell_length_c [12.0401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Dy4MnSe7]
_chemical_formula_sum '[Dy8 Mn2 Se14]'
_cell_volume [604.3288]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0005 0.0000 0.0060 1
Dy Dy1 2 0.1938 0.5000 0.8018 1
Dy Dy2 2 0.3067 0.0000 0.2037 1
Dy Dy3 2 0.3859 0.5000 0.5666 1
Mn Mn4 2 0.1159 0.0000 0.4226 1
Se Se5 2 0.0065 0.5000 0.4965 1
Se Se6 2 0.0362 0.0000 0.7845 1
Se Se7 2 0.1623 0.5000 0.0504 1
Se Se8 2 0.2310 0.5000 0.3524 1
Se Se9 2 0.2553 0.0000 0.6397 1
Se Se10 2 0.3394 0.0000 0.9495 1
Se Se11 2 0.4665 0.5000 0.2260 1
] | 0.422 | 0.004 | 0.1831 | 0.0073 |
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