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 | CrN2 | data_[Cr32N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0343]
_cell_length_b [24.1166]
_cell_length_c [12.5151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CrN2]
_chemical_formula_sum '[Cr32 N64]'
_cell_volume [2417.6821]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0650 0.5224 0.7308 1
Cr Cr1 4 0.1005 0.1288 0.1346 1
Cr Cr2 4 0.2375 0.0409 0.9495 1
Cr Cr3 4 0.2590 0.6830 0.9630 1
Cr Cr4 4 0.2919 0.5288 0.3612 1
Cr Cr5 4 0.3655 0.5687 0.1080 1
Cr Cr6 4 0.4050 0.5699 0.6070 1
Cr Cr7 4 0.4773 0.1810 0.2394 1
N N8 4 0.0225 0.0821 0.2218 1
N N9 4 0.0613 0.6746 0.9046 1
N N10 4 0.0860 0.5072 0.3582 1
N N11 4 0.1117 0.0226 0.8355 1
N N12 4 0.1529 0.0937 0.0238 1
N N13 4 0.2476 0.5418 0.6755 1
N N14 4 0.2700 0.5156 0.0303 1
N N15 4 0.2787 0.1601 0.1943 1
N N16 4 0.3026 0.6327 0.0610 1
N N17 4 0.3322 0.5603 0.2413 1
N N18 4 0.3443 0.5707 0.4703 1
N N19 4 0.3952 0.6729 0.8640 1
N N20 4 0.4196 0.0290 0.3700 1
N N21 4 0.4236 0.0638 0.9069 1
N N22 4 0.4507 0.6345 0.6616 1
N N23 2 0.2838 0.7500 0.0119 1
N N24 2 0.4790 0.2500 0.2791 1
] | 0.148 | 0.372 | 0.0866 | 0.2424 |
MP | U2Co3O8 | data_[U4Co6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.1587]
_cell_length_b [10.3985]
_cell_length_c [6.1434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [U2Co3O8]
_chemical_formula_sum '[U4 Co6 O16]'
_cell_volume [329.5534]
_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
[
U U0 4 0.0422 0.2666 0.5000 1
Co Co1 4 0.0000 0.0000 0.2377 1
Co Co2 2 0.0000 0.5000 0.0000 1
O O3 8 0.2057 0.6509 0.2328 1
O O4 4 0.1818 0.9027 0.5000 1
O O5 4 0.2023 0.9120 0.0000 1
] | 0.349 | 0.082 | 0.1609 | 0.0798 |
MP | Ca3Hf2AlFeSiO12 | data_[Ca24Hf16Al8Fe8Si8O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [12.6740]
_cell_length_b [12.6740]
_cell_length_c [12.5163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ca3Hf2AlFeSiO12]
_chemical_formula_sum '[Ca24 Hf16 Al8 Fe8 Si8 O96]'
_cell_volume [2010.4843]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.0000 0.2490 1
Ca Ca1 8 0.1241 0.7500 0.1250 1
Ca Ca2 8 0.1252 0.2500 0.6250 1
Hf Hf3 16 0.0006 0.7487 0.3738 1
Al Al4 8 0.1255 0.2500 0.1250 1
Fe Fe5 8 0.1258 0.7500 0.6250 1
Si Si6 4 0.0000 0.0000 0.0000 1
Si Si7 4 0.0000 0.0000 0.5000 1
O O8 16 0.0271 0.6911 0.5267 1
O O9 16 0.0333 0.3020 0.0290 1
O O10 16 0.0430 0.5944 0.8313 1
O O11 16 0.0447 0.0930 0.9187 1
O O12 16 0.1511 0.2255 0.4278 1
O O13 16 0.1533 0.7172 0.3266 1
] | 3.017 | 0.0 | 0.5496 | 0.0 |
MP | Mg8V5O16 | data_[Mg8V5O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0381]
_cell_length_b [6.0532]
_cell_length_c [10.2958]
_cell_angle_alpha [73.8016]
_cell_angle_beta [73.5780]
_cell_angle_gamma [60.0927]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg8V5O16]
_chemical_formula_sum '[Mg8 V5 O16]'
_cell_volume [308.5527]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.2496 0.7536 0.7536 1
Mg Mg1 1 0.3183 0.8112 0.0702 1
Mg Mg2 1 0.5005 0.9973 0.5011 1
Mg Mg3 1 0.5035 0.4979 0.5060 1
Mg Mg4 1 0.6839 0.1898 0.9259 1
Mg Mg5 1 0.7520 0.2470 0.2461 1
Mg Mg6 1 0.9955 0.5005 0.5016 1
Mg Mg7 1 0.9971 0.0011 0.5018 1
V V8 1 0.2465 0.2451 0.7505 1
V V9 1 0.2647 0.2481 0.2460 1
V V10 1 0.7350 0.7533 0.7536 1
V V11 1 0.7507 0.7547 0.2497 1
V V12 1 0.9985 0.5046 0.9982 1
O O13 1 0.1155 0.6081 0.1375 1
O O14 1 0.1228 0.6298 0.6202 1
O O15 1 0.1244 0.1556 0.1370 1
O O16 1 0.1432 0.1227 0.6203 1
O O17 1 0.3402 0.3862 0.8705 1
O O18 1 0.3662 0.3543 0.3689 1
O O19 1 0.3840 0.8861 0.3696 1
O O20 1 0.3850 0.8764 0.8652 1
O O21 1 0.6075 0.1280 0.1351 1
O O22 1 0.6106 0.1263 0.6223 1
O O23 1 0.6227 0.6423 0.6213 1
O O24 1 0.6589 0.6113 0.1308 1
O O25 1 0.8549 0.8812 0.3758 1
O O26 1 0.8775 0.3711 0.3763 1
O O27 1 0.8845 0.8439 0.8700 1
O O28 1 0.8895 0.3832 0.8672 1
] | 0.746 | 0.04 | 0.2645 | 0.0456 |
MP | Ga3Cu3SiSe8 | data_[Ga3Cu3Si1Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [5.6790]
_cell_length_b [5.6790]
_cell_length_c [10.7700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Ga3Cu3SiSe8]
_chemical_formula_sum '[Ga3 Cu3 Si1 Se8]'
_cell_volume [347.3459]
_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
[
Ga Ga0 2 0.0000 0.5000 0.7411 1
Ga Ga1 1 0.5000 0.5000 0.0000 1
Cu Cu2 2 0.0000 0.5000 0.2572 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
Si Si4 1 0.0000 0.0000 0.5000 1
Se Se5 4 0.2450 0.7503 0.3894 1
Se Se6 4 0.2462 0.2509 0.1290 1
] | 0.688 | 0.01 | 0.2516 | 0.0152 |
MP | Li2V6O15 | data_[Li4V12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7659]
_cell_length_b [3.6716]
_cell_length_c [10.4012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2V6O15]
_chemical_formula_sum '[Li4 V12 O30]'
_cell_volume [554.3252]
_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 0.0077 0.0000 0.3191 1
V V1 4 0.1217 0.0000 0.1120 1
V V2 4 0.1624 0.5000 0.8965 1
V V3 4 0.2112 0.5000 0.5858 1
O O4 4 0.0577 0.5000 0.7646 1
O O5 4 0.0990 0.5000 0.5087 1
O O6 4 0.1157 0.0000 0.2683 1
O O7 4 0.1334 0.5000 0.0731 1
O O8 4 0.1859 0.0000 0.9603 1
O O9 4 0.2336 0.5000 0.7698 1
O O10 4 0.2407 0.0000 0.5685 1
O O11 2 0.0000 0.0000 0.0000 1
] | 0.071 | 0.045 | 0.0495 | 0.0501 |
MP | Co4OF11 | data_[Co4O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0671]
_cell_length_b [5.3504]
_cell_length_c [7.2640]
_cell_angle_alpha [93.7615]
_cell_angle_beta [90.8819]
_cell_angle_gamma [90.0669]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co4OF11]
_chemical_formula_sum '[Co4 O1 F11]'
_cell_volume [196.4867]
_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
[
Co Co0 1 0.4910 0.4988 0.5130 1
Co Co1 1 0.4961 0.4995 0.9938 1
Co Co2 1 0.9967 0.9992 0.4995 1
Co Co3 1 0.9988 0.9999 0.9998 1
O O4 1 0.4070 0.5029 0.7593 1
F F5 1 0.1219 0.9989 0.7458 1
F F6 1 0.1930 0.6842 0.4403 1
F F7 1 0.1972 0.3120 0.0567 1
F F8 1 0.2993 0.8157 0.0578 1
F F9 1 0.3086 0.1882 0.4409 1
F F10 1 0.6060 0.5001 0.2409 1
F F11 1 0.6895 0.8120 0.5623 1
F F12 1 0.7009 0.1826 0.9381 1
F F13 1 0.8031 0.6886 0.9420 1
F F14 1 0.8091 0.3163 0.5563 1
F F15 1 0.8819 0.0010 0.2534 1
] | 0.634 | 0.101 | 0.239 | 0.0936 |
MP | I | data_[I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [9.1409]
_cell_length_b [4.6033]
_cell_length_c [9.8325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [I]
_chemical_formula_sum '[I8]'
_cell_volume [413.7348]
_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
[
I I0 8 0.0000 0.1589 0.6224 1
] | 0.985 | 0.0 | 0.3121 | 0.0 |
MP | Na4Th(MoO4)4 | data_[Na16Th4Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Th 1.3000 1.8000 1.0800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.5607]
_cell_length_b [11.5607]
_cell_length_c [12.1398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Na4Th(MoO4)4]
_chemical_formula_sum '[Na16 Th4 Mo16 O64]'
_cell_volume [1622.4784]
_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 16 0.1184 0.2776 0.9681 1
Th Th1 4 0.0000 0.0000 0.5000 1
Mo Mo2 16 0.0912 0.3210 0.4934 1
O O3 16 0.0413 0.1561 0.8253 1
O O4 16 0.0602 0.1124 0.3412 1
O O5 16 0.0895 0.6782 0.6879 1
O O6 16 0.1715 0.2067 0.1476 1
] | 3.962 | 0.0 | 0.6154 | 0.0 |
MP | HN | data_[H16N16]
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
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [9.0033]
_cell_length_b [3.8282]
_cell_length_c [8.6579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [HN]
_chemical_formula_sum '[H16 N16]'
_cell_volume [298.4104]
_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
[
H H0 8 0.1649 0.3918 0.2938 1
H H1 8 0.2085 0.2934 0.8384 1
N N2 4 0.0000 0.1248 0.3746 1
N N3 4 0.1318 0.0000 0.0000 1
N N4 4 0.2500 0.4514 0.7500 1
N N5 2 0.0000 0.0000 0.0000 1
N N6 2 0.0000 0.0000 0.5000 1
] | 4.161 | 0.168 | 0.6275 | 0.1372 |
MP | TmVO4 | data_[Tm4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1211]
_cell_length_b [7.1211]
_cell_length_c [6.3016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TmVO4]
_chemical_formula_sum '[Tm4 V4 O16]'
_cell_volume [319.5575]
_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
[
Tm Tm0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1867 0.3222 1
] | 2.96 | 0.0 | 0.545 | 0.0 |
MP | LiSiBiO4 | data_[Li8Si8Bi8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.1159]
_cell_length_b [10.1159]
_cell_length_c [8.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiSiBiO4]
_chemical_formula_sum '[Li8 Si8 Bi8 O32]'
_cell_volume [727.8567]
_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 6 0.0828 0.3172 0.6956 1
Li Li1 2 0.3333 0.6667 0.2139 1
Si Si2 6 0.0931 0.3144 0.3237 1
Si Si3 2 0.3333 0.6667 0.7550 1
Bi Bi4 6 0.0258 0.4908 0.9796 1
Bi Bi5 2 0.0000 0.0000 0.0483 1
O O6 6 0.0131 0.8303 0.7006 1
O O7 6 0.0165 0.7166 0.9851 1
O O8 6 0.0651 0.7489 0.3672 1
O O9 6 0.1295 0.4851 0.2576 1
O O10 6 0.1586 0.5408 0.6982 1
O O11 2 0.3333 0.6667 0.9598 1
] | 2.951 | 0.06 | 0.5443 | 0.0626 |
MP | K5LiGe2O7 | data_[K20Li4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3256]
_cell_length_b [16.1028]
_cell_length_c [10.7396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K5LiGe2O7]
_chemical_formula_sum '[K20 Li4 Ge8 O28]'
_cell_volume [1030.6969]
_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 0.2193 0.1536 0.3898 1
K K1 4 0.2292 0.1318 0.7339 1
K K2 4 0.2470 0.5677 0.4172 1
K K3 4 0.2602 0.5566 0.0795 1
K K4 4 0.2998 0.1646 0.0861 1
Li Li5 4 0.2964 0.7198 0.8963 1
Ge Ge6 4 0.2304 0.7346 0.6130 1
Ge Ge7 4 0.2648 0.5538 0.7555 1
O O8 4 0.0331 0.7193 0.9704 1
O O9 4 0.0619 0.0003 0.3048 1
O O10 4 0.1013 0.6336 0.6322 1
O O11 4 0.2660 0.7024 0.2524 1
O O12 4 0.4093 0.0088 0.1749 1
O O13 4 0.4505 0.6111 0.8892 1
O O14 4 0.4766 0.7181 0.5719 1
] | 3.32 | 0.0 | 0.5724 | 0.0 |
MP | Gd4Mo7O27 | data_[Gd32Mo56O216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.2897]
_cell_length_b [14.9049]
_cell_length_c [14.5623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Gd4Mo7O27]
_chemical_formula_sum '[Gd32 Mo56 O216]'
_cell_volume [4882.8413]
_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
[
Gd Gd0 8 0.1110 0.4408 0.1454 1
Gd Gd1 8 0.1144 0.0579 0.6446 1
Gd Gd2 8 0.1196 0.1952 0.4347 1
Gd Gd3 8 0.1222 0.3068 0.9367 1
Mo Mo4 8 0.0613 0.3043 0.6448 1
Mo Mo5 8 0.0620 0.1941 0.1458 1
Mo Mo6 8 0.0690 0.0501 0.8987 1
Mo Mo7 8 0.0700 0.4455 0.4000 1
Mo Mo8 8 0.2301 0.1200 0.8869 1
Mo Mo9 8 0.2350 0.4030 0.7983 1
Mo Mo10 8 0.2444 0.3013 0.3343 1
O O11 8 0.0058 0.4182 0.1124 1
O O12 8 0.0086 0.0660 0.6210 1
O O13 8 0.0161 0.2070 0.3720 1
O O14 8 0.0167 0.2981 0.8722 1
O O15 8 0.0749 0.0865 0.1023 1
O O16 8 0.0771 0.4121 0.6027 1
O O17 8 0.0794 0.4741 0.2860 1
O O18 8 0.0870 0.0281 0.7886 1
O O19 8 0.0871 0.2120 0.5816 1
O O20 8 0.0901 0.4540 0.9749 1
O O21 8 0.0903 0.2861 0.0862 1
O O22 8 0.0933 0.0503 0.4760 1
O O23 8 0.1002 0.1985 0.2692 1
O O24 8 0.1003 0.2934 0.7670 1
O O25 8 0.1007 0.1548 0.9413 1
O O26 8 0.1154 0.3481 0.4403 1
O O27 8 0.1864 0.3765 0.2852 1
O O28 8 0.1884 0.3733 0.0813 1
O O29 8 0.1945 0.4032 0.8853 1
O O30 8 0.1945 0.1501 0.5770 1
O O31 8 0.1949 0.0454 0.1564 1
O O32 8 0.1952 0.4621 0.6961 1
O O33 8 0.1987 0.1209 0.7562 1
O O34 8 0.2031 0.2167 0.9341 1
O O35 8 0.2050 0.0237 0.9312 1
O O36 8 0.2134 0.2264 0.4026 1
O O37 8 0.2461 0.2845 0.7610 1
] | 2.849 | 0.017 | 0.536 | 0.0232 |
MP | LiMnO | data_[Li1Mn1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [8.7046]
_cell_length_b [8.7046]
_cell_length_c [6.6330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LiMnO]
_chemical_formula_sum '[Li1 Mn1 O1]'
_cell_volume [502.5888]
_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 0.0336 1
Mn Mn1 1 0.0000 0.0000 0.5633 1
O O2 1 0.0000 0.0000 0.2912 1
] | 1.385 | 1.359 | 0.3774 | 0.5388 |
MP | Ta2NbTeI7 | data_[Ta8Nb4Te4I28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.3308]
_cell_length_b [7.7003]
_cell_length_c [14.6053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ta2NbTeI7]
_chemical_formula_sum '[Ta8 Nb4 Te4 I28]'
_cell_volume [1499.2617]
_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 0.4347 0.3041 0.2494 1
Ta Ta1 2 0.1306 0.0000 0.2495 1
Ta Ta2 2 0.3680 0.5000 0.7491 1
Nb Nb3 4 0.0660 0.1974 0.7499 1
Te Te4 2 0.4993 0.5000 0.6064 1
Te Te5 2 0.4998 0.5000 0.1052 1
I I6 4 0.0837 0.2505 0.3771 1
I I7 4 0.2493 0.2514 0.1451 1
I I8 4 0.2515 0.2492 0.6443 1
I I9 4 0.4151 0.2502 0.8768 1
I I10 2 0.0009 0.5000 0.1452 1
I I11 2 0.1672 0.0000 0.8777 1
I I12 2 0.1674 0.5000 0.8499 1
I I13 2 0.3331 0.5000 0.3768 1
I I14 2 0.3335 0.0000 0.3490 1
I I15 2 0.4995 0.0000 0.6432 1
] | 0.426 | 0.005 | 0.1843 | 0.0088 |
MP | Ca14AlSb11 | data_[Ca112Al8Sb88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [16.7379]
_cell_length_b [16.7379]
_cell_length_c [22.4988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Ca14AlSb11]
_chemical_formula_sum '[Ca112 Al8 Sb88]'
_cell_volume [6303.2241]
_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 32 0.0227 0.1272 0.1314 1
Ca Ca1 32 0.0436 0.1765 0.7958 1
Ca Ca2 32 0.1583 0.1809 0.5330 1
Ca Ca3 16 0.1455 0.2500 0.3750 1
Al Al4 8 0.0000 0.0000 0.0000 1
Sb Sb5 32 0.0039 0.1372 0.4339 1
Sb Sb6 32 0.1304 0.2251 0.6724 1
Sb Sb7 16 0.1354 0.1354 0.2500 1
Sb Sb8 8 0.0000 0.0000 0.2500 1
] | 0.59 | 0.0 | 0.2283 | 0.0 |
MP | Li4Mn3Cr2O10 | data_[Li4Mn3Cr2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1245]
_cell_length_b [5.2269]
_cell_length_c [7.7981]
_cell_angle_alpha [108.7839]
_cell_angle_beta [101.6857]
_cell_angle_gamma [100.7415]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3Cr2O10]
_chemical_formula_sum '[Li4 Mn3 Cr2 O10]'
_cell_volume [186.3820]
_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 0.2203 0.9537 0.4417 1
Li Li1 1 0.5031 0.4892 0.5095 1
Li Li2 1 0.6095 0.7232 0.2284 1
Li Li3 1 0.7932 0.0824 0.5912 1
Mn Mn4 1 0.3044 0.1091 0.1021 1
Mn Mn5 1 0.6936 0.8879 0.8938 1
Mn Mn6 1 0.9997 0.4983 0.9959 1
Cr Cr7 1 0.1062 0.6968 0.6900 1
Cr Cr8 1 0.8962 0.3035 0.3048 1
O O9 1 0.0332 0.0685 0.8568 1
O O10 1 0.1188 0.3183 0.5408 1
O O11 1 0.2315 0.4674 0.2215 1
O O12 1 0.3446 0.7386 0.9537 1
O O13 1 0.4695 0.8704 0.6648 1
O O14 1 0.5375 0.1142 0.3319 1
O O15 1 0.6746 0.2734 0.0445 1
O O16 1 0.7782 0.5376 0.7720 1
O O17 1 0.8739 0.6861 0.4503 1
O O18 1 0.9246 0.9077 0.1369 1
] | 0.318 | 0.173 | 0.1508 | 0.1403 |
MP | Rb2TeMo2(PO7)2 | data_[Rb8Te4Mo8P8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.6830]
_cell_length_b [9.2448]
_cell_length_c [11.5243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Rb2TeMo2(PO7)2]
_chemical_formula_sum '[Rb8 Te4 Mo8 P8 O56]'
_cell_volume [1351.2487]
_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 0.1832 0.4687 0.7825 1
Te Te1 4 0.0000 0.1280 0.2500 1
Mo Mo2 8 0.1210 0.2521 0.5184 1
P P3 8 0.1323 0.1350 0.9976 1
O O4 8 0.0326 0.2091 0.9467 1
O O5 8 0.0725 0.2638 0.3429 1
O O6 8 0.1106 0.4369 0.5428 1
O O7 8 0.1318 0.1425 0.1324 1
O O8 8 0.1376 0.0209 0.4515 1
O O9 8 0.1617 0.1878 0.6534 1
O O10 8 0.2287 0.2241 0.9519 1
] | 3.015 | 0.0 | 0.5494 | 0.0 |
MP | TmAgS2 | data_[Tm3Ag3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9763]
_cell_length_b [3.9763]
_cell_length_c [18.5570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TmAgS2]
_chemical_formula_sum '[Tm3 Ag3 S6]'
_cell_volume [254.0972]
_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
[
Tm Tm0 3 -0.0000 -0.0000 0.5000 1
Ag Ag1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2454 1
] | 2.163 | 0.04 | 0.4726 | 0.0456 |
MP | NaScP2(HO4)2 | data_[Na8Sc8P16H16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
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 [Cc]
_cell_length_a [10.4912]
_cell_length_b [16.4907]
_cell_length_c [9.1844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaScP2(HO4)2]
_chemical_formula_sum '[Na8 Sc8 P16 H16 O64]'
_cell_volume [1336.7081]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3969 0.1885 0.7862 1
Na Na1 4 0.4584 0.3270 0.3656 1
Sc Sc2 4 0.0016 0.1346 0.5028 1
Sc Sc3 4 0.0275 0.3883 0.0366 1
P P4 4 0.1274 0.3073 0.7540 1
P P5 4 0.1938 0.2255 0.3258 1
P P6 4 0.3244 0.0156 0.6807 1
P P7 4 0.3437 0.4987 0.6522 1
H H8 4 0.0913 0.4186 0.6010 1
H H9 4 0.1435 0.9830 0.4205 1
H H10 4 0.2046 0.1142 0.2067 1
H H11 4 0.2173 0.4360 0.4045 1
O O12 4 0.0463 0.3633 0.5837 1
O O13 4 0.0571 0.2231 0.6931 1
O O14 4 0.0915 0.2145 0.3953 1
O O15 4 0.0935 0.6602 0.3855 1
O O16 4 0.1404 0.1637 0.1667 1
O O17 4 0.1778 0.3108 0.2490 1
O O18 4 0.1867 0.4863 0.1251 1
O O19 4 0.2144 0.0825 0.6606 1
O O20 4 0.2392 0.0419 0.0141 1
O O21 4 0.2980 0.3065 0.8280 1
O O22 4 0.3198 0.4343 0.5091 1
O O23 4 0.3612 0.2059 0.4638 1
O O24 4 0.3639 0.0426 0.3305 1
O O25 4 0.4125 0.4226 0.1351 1
O O26 4 0.4579 0.5398 0.3282 1
O O27 4 0.4662 0.9439 0.2025 1
] | 4.879 | 0.008 | 0.667 | 0.0128 |
MP | Ti3Fe2Ni(PO4)6 | data_[Ti9Fe6Ni3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6633]
_cell_length_b [8.6633]
_cell_length_c [20.6922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Fe2Ni(PO4)6]
_chemical_formula_sum '[Ti9 Fe6 Ni3 P18 O72]'
_cell_volume [1344.9320]
_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 0.1418 1
Ti Ti1 3 0.0000 0.0000 0.3557 1
Ti Ti2 3 0.0000 0.0000 0.6449 1
Fe Fe3 3 0.0000 0.0000 0.4987 1
Fe Fe4 3 0.0000 0.0000 0.9973 1
Ni Ni5 3 0.0000 0.0000 0.8579 1
P P6 9 0.0004 0.2934 0.7519 1
P P7 9 0.0006 0.7064 0.2497 1
O O8 9 0.0012 0.2024 0.8130 1
O O9 9 0.0120 0.1802 0.4209 1
O O10 9 0.0170 0.8216 0.3094 1
O O11 9 0.0205 0.8306 0.9267 1
O O12 9 0.1468 0.6715 0.8556 1
O O13 9 0.1470 0.4764 0.3568 1
O O14 9 0.1675 0.4834 0.7418 1
O O15 9 0.1713 0.6901 0.2421 1
] | 1.996 | 0.018 | 0.4547 | 0.0243 |
MP | Al6B5O18 | data_[Al12B10O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.6546]
_cell_length_b [8.6546]
_cell_length_c [8.3095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Al6B5O18]
_chemical_formula_sum '[Al12 B10 O36]'
_cell_volume [539.0206]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 12 0.0139 0.6615 0.5759 1
B B1 6 0.0006 0.7673 0.2500 1
B B2 4 0.3333 0.6667 0.0576 1
O O3 12 0.0897 0.2864 0.6022 1
O O4 12 0.1500 0.5885 0.0583 1
O O5 6 0.1192 0.6173 0.7500 1
O O6 6 0.1198 0.3011 0.2500 1
] | 0.463 | 0.095 | 0.1949 | 0.0893 |
MP | Li7Mn2Fe6(PO4)8 | data_[Li7Mn2Fe6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7379]
_cell_length_b [7.7619]
_cell_length_c [10.4047]
_cell_angle_alpha [90.2517]
_cell_angle_beta [90.2860]
_cell_angle_gamma [103.7717]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn2Fe6(PO4)8]
_chemical_formula_sum '[Li7 Mn2 Fe6 P8 O32]'
_cell_volume [606.9312]
_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 0.0021 0.5008 0.4961 1
Li Li1 1 0.2398 0.7557 0.0009 1
Li Li2 1 0.2511 0.2523 0.4957 1
Li Li3 1 0.4954 1.0000 0.4968 1
Li Li4 1 0.4995 0.4965 0.0024 1
Li Li5 1 0.7500 0.7455 0.4970 1
Li Li6 1 0.7528 0.2469 0.0069 1
Mn Mn7 1 0.3845 0.1361 0.7836 1
Mn Mn8 1 0.8881 0.6384 0.7840 1
Fe Fe9 1 0.1103 0.3575 0.2177 1
Fe Fe10 1 0.1112 0.8646 0.2760 1
Fe Fe11 1 0.3909 0.6407 0.7185 1
Fe Fe12 1 0.6105 0.3606 0.2794 1
Fe Fe13 1 0.6123 0.8630 0.2184 1
Fe Fe14 1 0.8826 0.1300 0.7258 1
P P15 1 0.1607 0.9157 0.5915 1
P P16 1 0.1684 0.4208 0.9006 1
P P17 1 0.3331 0.0837 0.0951 1
P P18 1 0.3342 0.5855 0.4069 1
P P19 1 0.6661 0.4099 0.5923 1
P P20 1 0.6710 0.9196 0.9070 1
P P21 1 0.8345 0.5812 0.0967 1
P P22 1 0.8347 0.0852 0.4102 1
O O23 1 0.0022 0.7538 0.5925 1
O O24 1 0.0039 0.2649 0.8833 1
O O25 1 0.1176 0.0818 0.6635 1
O O26 1 0.1400 0.5936 0.8346 1
O O27 1 0.1663 0.6203 0.3358 1
O O28 1 0.1735 0.1213 0.1726 1
O O29 1 0.2208 0.4706 0.0421 1
O O30 1 0.2260 0.9813 0.4557 1
O O31 1 0.2719 0.5227 0.5449 1
O O32 1 0.2803 0.0217 0.9566 1
O O33 1 0.3277 0.8836 0.6650 1
O O34 1 0.3385 0.3876 0.8338 1
O O35 1 0.3701 0.9158 0.1662 1
O O36 1 0.3704 0.4183 0.3363 1
O O37 1 0.4955 0.7460 0.4074 1
O O38 1 0.4955 0.2453 0.0973 1
O O39 1 0.5033 0.2522 0.5929 1
O O40 1 0.5112 0.7589 0.8986 1
O O41 1 0.6337 0.5764 0.6657 1
O O42 1 0.6440 0.0907 0.8316 1
O O43 1 0.6645 0.1183 0.3422 1
O O44 1 0.6673 0.6192 0.1667 1
O O45 1 0.7221 0.9799 0.0449 1
O O46 1 0.7313 0.4756 0.4562 1
O O47 1 0.7706 0.5204 0.9579 1
O O48 1 0.7769 0.0273 0.5520 1
O O49 1 0.8324 0.3668 0.6638 1
O O50 1 0.8337 0.8911 0.8253 1
O O51 1 0.8642 0.4095 0.1662 1
O O52 1 0.8664 0.9154 0.3417 1
O O53 1 0.9955 0.2451 0.4068 1
O O54 1 0.9988 0.7347 0.1006 1
] | 1.437 | 0.01 | 0.3848 | 0.0152 |
MP | AlPS4 | data_[Al2P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-42c]
_cell_length_a [5.7586]
_cell_length_b [5.7586]
_cell_length_c [9.6713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [112]
_chemical_formula_structural [AlPS4]
_chemical_formula_sum '[Al2 P2 S8]'
_cell_volume [320.7166]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.5000 0.5000 0.2500 1
P P1 2 0.0000 0.5000 0.7500 1
S S2 8 0.2235 0.3032 0.6296 1
] | 2.834 | 0.0 | 0.5348 | 0.0 |
MP | Li7V3(SiO6)2 | data_[Li14V6Si4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9617]
_cell_length_b [8.5957]
_cell_length_c [9.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li7V3(SiO6)2]
_chemical_formula_sum '[Li14 V6 Si4 O24]'
_cell_volume [414.7309]
_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 0.2438 0.3372 0.7431 1
Li Li1 4 0.2457 0.5000 0.2574 1
Li Li2 2 0.0000 0.5000 0.5000 1
V V3 4 0.0000 0.3338 0.0000 1
V V4 2 0.0000 0.0000 0.0000 1
Si Si5 4 0.0000 0.1667 0.5000 1
O O6 8 0.1226 0.1665 0.8799 1
O O7 8 0.1541 0.3129 0.3975 1
O O8 4 0.0924 0.0000 0.3972 1
O O9 4 0.1203 0.5000 0.8765 1
] | 1.654 | 0.076 | 0.4141 | 0.0752 |
MP | FeH4C3O5 | data_[Fe4H16C12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [Pc]
_cell_length_a [9.8134]
_cell_length_b [6.2893]
_cell_length_c [9.6801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [FeH4C3O5]
_chemical_formula_sum '[Fe4 H16 C12 O20]'
_cell_volume [582.4841]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.3638 0.2229 0.1620 1
Fe Fe1 2 0.6340 0.2766 0.7232 1
H H2 2 0.0546 0.4087 0.9675 1
H H3 2 0.0662 0.4737 0.1495 1
H H4 2 0.0665 0.3174 0.5235 1
H H5 2 0.2860 0.4006 0.5185 1
H H6 2 0.7157 0.1063 0.1181 1
H H7 2 0.9219 0.1090 0.3455 1
H H8 2 0.9424 0.1194 0.1664 1
H H9 2 0.9468 0.1316 0.7553 1
C C10 2 0.0999 0.4807 0.5533 1
C C11 2 0.2888 0.0263 0.4030 1
C C12 2 0.4215 0.1006 0.8905 1
C C13 2 0.5759 0.3995 0.4258 1
C C14 2 0.7080 0.4725 0.9985 1
C C15 2 0.8995 0.0272 0.2428 1
O O16 2 0.2358 0.0234 0.0061 1
O O17 2 0.2450 0.1722 0.3135 1
O O18 2 0.2512 0.4909 0.5853 1
O O19 2 0.4693 0.0758 0.7792 1
O O20 2 0.4732 0.2197 0.9942 1
O O21 2 0.5238 0.2809 0.5061 1
O O22 2 0.5288 0.4234 0.2927 1
O O23 2 0.7500 0.0020 0.1922 1
O O24 2 0.7522 0.3270 0.9287 1
O O25 2 0.7603 0.4798 0.6260 1
] | 2.648 | 0.153 | 0.5189 | 0.128 |
MP | NaYSe2 | data_[Na3Y3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1429]
_cell_length_b [4.1429]
_cell_length_c [21.1530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaYSe2]
_chemical_formula_sum '[Na3 Y3 Se6]'
_cell_volume [314.4136]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1
Y Y1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2430 1
] | 1.843 | 0.0 | 0.4372 | 0.0 |
MP | Tm3Fe5O12 | data_[Tm24Fe40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4529]
_cell_length_b [12.4529]
_cell_length_c [12.4529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Tm3Fe5O12]
_chemical_formula_sum '[Tm24 Fe40 O96]'
_cell_volume [1931.1132]
_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
[
Tm Tm0 24 0.0000 0.2500 0.1250 1
Fe Fe1 24 0.0000 0.2500 0.3750 1
Fe Fe2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0247 0.0588 0.6518 1
] | 1.863 | 0.044 | 0.4396 | 0.0492 |
MP | RbIn(MoO4)2 | data_[Rb4In4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.6351]
_cell_length_b [5.9596]
_cell_length_c [9.1240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbIn(MoO4)2]
_chemical_formula_sum '[Rb4 In4 Mo8 O32]'
_cell_volume [850.1568]
_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 0.1242 0.2500 0.5500 1
In In1 4 0.1140 0.7500 0.1879 1
Mo Mo2 4 0.0310 0.7500 0.7884 1
Mo Mo3 4 0.2163 0.2500 0.9913 1
O O4 8 0.0288 0.0059 0.2770 1
O O5 8 0.2028 0.5021 0.1010 1
O O6 4 0.0433 0.7500 0.9838 1
O O7 4 0.1303 0.7500 0.7007 1
O O8 4 0.1357 0.2500 0.8600 1
O O9 4 0.1815 0.7500 0.3954 1
] | 3.756 | 0.007 | 0.6023 | 0.0115 |
MP | Ba5Eu5(Fe5O13)2 | data_[Ba5Eu5Fe10O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Eu 1.2000 1.8500 1.1985
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7981]
_cell_length_b [8.9527]
_cell_length_c [8.9570]
_cell_angle_alpha [89.9091]
_cell_angle_beta [78.1758]
_cell_angle_gamma [65.9532]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba5Eu5(Fe5O13)2]
_chemical_formula_sum '[Ba5 Eu5 Fe10 O26]'
_cell_volume [627.9665]
_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 2 0.0002 0.9009 0.6978 1
Ba Ba1 2 0.0031 0.2980 0.8976 1
Ba Ba2 1 0.0000 0.5000 0.5000 1
Eu Eu3 2 0.4997 0.9049 0.2117 1
Eu Eu4 2 0.4999 0.2883 0.4046 1
Eu Eu5 1 0.5000 0.5000 0.0000 1
Fe Fe6 2 0.2472 0.6978 0.3501 1
Fe Fe7 2 0.2499 0.5034 0.7509 1
Fe Fe8 2 0.2502 0.3001 0.1465 1
Fe Fe9 2 0.2502 0.8993 0.9531 1
Fe Fe10 2 0.2599 0.0963 0.5479 1
O O11 2 0.0001 0.3989 0.1961 1
O O12 2 0.0022 0.2017 0.6010 1
O O13 2 0.2827 0.8785 0.4387 1
O O14 2 0.2833 0.2953 0.6484 1
O O15 2 0.2835 0.1913 0.3348 1
O O16 2 0.2835 0.9821 0.7517 1
O O17 2 0.3004 0.4807 0.2390 1
O O18 2 0.3009 0.6789 0.8408 1
O O19 2 0.3009 0.7788 0.1392 1
O O20 2 0.3016 0.0793 0.0394 1
O O21 2 0.3017 0.5794 0.5397 1
O O22 2 0.3017 0.3801 0.9404 1
O O23 1 0.0000 0.0000 0.0000 1
O O24 1 0.5000 0.0000 0.5000 1
] | 0.038 | 0.066 | 0.0304 | 0.0675 |
MP | Ta2FeO6 | data_[Ta4Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8248]
_cell_length_b [4.8248]
_cell_length_c [9.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ta2FeO6]
_chemical_formula_sum '[Ta4 Fe2 O12]'
_cell_volume [215.9847]
_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
[
Ta Ta0 4 0.0000 0.0000 0.3306 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
O O2 8 0.2069 0.2069 0.1805 1
O O3 4 0.1873 0.1873 0.5000 1
] | 2.733 | 0.0 | 0.5263 | 0.0 |
MP | ThTe2WO9 | data_[Th16Te32W16O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
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 [I4_1/a]
_cell_length_a [19.7495]
_cell_length_b [19.7495]
_cell_length_c [7.7771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [ThTe2WO9]
_chemical_formula_sum '[Th16 Te32 W16 O144]'
_cell_volume [3033.4212]
_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
[
Th Th0 16 0.1178 0.2639 0.8518 1
Te Te1 16 0.0274 0.1239 0.6495 1
Te Te2 16 0.1360 0.2424 0.3070 1
W W3 16 0.0159 0.1254 0.1089 1
O O4 16 0.0215 0.1755 0.8644 1
O O5 16 0.0351 0.3177 0.7038 1
O O6 16 0.0358 0.0834 0.3102 1
O O7 16 0.0382 0.3068 0.0561 1
O O8 16 0.0587 0.4248 0.2210 1
O O9 16 0.1026 0.1826 0.1219 1
O O10 16 0.1122 0.1709 0.6107 1
O O11 16 0.1800 0.2905 0.1210 1
O O12 16 0.1829 0.2905 0.5955 1
] | 3.134 | 0.014 | 0.5586 | 0.0199 |
MP | Li3VPCO7 | data_[Li12V4P4C4O28]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7792]
_cell_length_b [6.5126]
_cell_length_c [9.6691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3VPCO7]
_chemical_formula_sum '[Li12 V4 P4 C4 O28]'
_cell_volume [545.2485]
_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 0.1110 0.7338 0.6880 1
Li Li1 4 0.2887 0.5220 0.0191 1
Li Li2 4 0.3741 0.2486 0.3214 1
V V3 4 0.2485 0.0219 0.9862 1
P P4 4 0.4080 0.7380 0.8131 1
C C5 4 0.0538 0.2437 0.6431 1
O O6 4 0.0736 0.1987 0.7824 1
O O7 4 0.0880 0.7245 0.4677 1
O O8 4 0.1669 0.2447 0.1111 1
O O9 4 0.3146 0.5567 0.8289 1
O O10 4 0.3175 0.5655 0.3131 1
O O11 4 0.4071 0.7229 0.6510 1
O O12 4 0.4219 0.2419 0.5567 1
] | 2.455 | 0.088 | 0.5014 | 0.0842 |
MP | Mn2ClO3 | data_[Mn8Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9359]
_cell_length_b [6.6854]
_cell_length_c [8.5024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn2ClO3]
_chemical_formula_sum '[Mn8 Cl4 O12]'
_cell_volume [337.4084]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.1944 0.2500 0.2511 1
Cl Cl2 4 0.1641 0.2500 0.5287 1
O O3 8 0.0518 0.5599 0.7743 1
O O4 4 0.1804 0.2500 0.0231 1
] | 0.281 | 0.036 | 0.1382 | 0.042 |
MP | Mg14MnCdO16 | data_[Mg14Mn1Cd1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6358]
_cell_length_b [8.6358]
_cell_length_c [4.3260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg14MnCdO16]
_chemical_formula_sum '[Mg14 Mn1 Cd1 O16]'
_cell_volume [322.6183]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2515 0.5000 1
Mg Mg1 4 0.2452 0.5000 0.5000 1
Mg Mg2 4 0.2486 0.2486 0.0000 1
Mg Mg3 2 0.0000 0.5000 0.0000 1
Mn Mn4 1 0.0000 0.0000 0.0000 1
Cd Cd5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2548 0.0000 1
O O7 4 0.2356 0.5000 0.0000 1
O O8 4 0.2504 0.2504 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 1.568 | 0.038 | 0.4028 | 0.0438 |
MP | KMg14BO16 | data_[K1Mg14B1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.4492]
_cell_length_b [8.2158]
_cell_length_c [8.8919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [KMg14BO16]
_chemical_formula_sum '[K1 Mg14 B1 O16]'
_cell_volume [325.0310]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2544 0.2654 1
Mg Mg2 2 0.5000 0.0000 0.2521 1
Mg Mg3 2 0.5000 0.2505 0.5000 1
Mg Mg4 2 0.5000 0.2589 0.0000 1
Mg Mg5 2 0.5000 0.5000 0.2470 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
B B8 1 0.0000 0.5000 0.0000 1
O O9 4 0.5000 0.2499 0.2450 1
O O10 2 0.0000 0.0000 0.2723 1
O O11 2 0.0000 0.2511 0.5000 1
O O12 2 0.0000 0.3331 0.0000 1
O O13 2 0.0000 0.5000 0.2679 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 2.534 | 0.218 | 0.5087 | 0.1661 |
MP | MnFe3Sn2(PO4)6 | data_[Mn3Fe9Sn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7531]
_cell_length_b [8.7531]
_cell_length_c [21.2079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MnFe3Sn2(PO4)6]
_chemical_formula_sum '[Mn3 Fe9 Sn6 P18 O72]'
_cell_volume [1407.2001]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.1532 1
Fe Fe1 3 0.0000 0.0000 0.3508 1
Fe Fe2 3 0.0000 0.0000 0.6488 1
Fe Fe3 3 0.0000 0.0000 0.8487 1
Sn Sn4 3 0.0000 0.0000 0.0011 1
Sn Sn5 3 0.0000 0.0000 0.5012 1
P P6 9 0.0346 0.3663 0.9185 1
P P7 9 0.0389 0.6672 0.4143 1
O O8 9 0.0028 0.1984 0.3099 1
O O9 9 0.0104 0.8055 0.8084 1
O O10 9 0.0111 0.1739 0.9277 1
O O11 9 0.0121 0.8307 0.4216 1
O O12 9 0.1222 0.4471 0.8566 1
O O13 9 0.1457 0.6826 0.3560 1
O O14 9 0.1598 0.4918 0.2481 1
O O15 9 0.1667 0.6829 0.7376 1
] | 0.073 | 0.087 | 0.0506 | 0.0835 |
MP | Li4CO4 | data_[Li16C4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.3354]
_cell_length_b [7.2649]
_cell_length_c [5.8699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li4CO4]
_chemical_formula_sum '[Li16 C4 O16]'
_cell_volume [312.8148]
_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 0.2282 0.3363 0.0399 1
Li Li1 4 0.0000 0.0447 0.2417 1
Li Li2 4 0.0000 0.4200 0.4009 1
C C3 4 0.0000 0.3054 0.7374 1
O O4 8 0.1583 0.4191 0.7184 1
O O5 4 0.0000 0.1799 0.5473 1
O O6 4 0.0000 0.2103 0.9416 1
] | 5.517 | 0.133 | 0.6979 | 0.1153 |
MP | Rb4Re6S13 | data_[Rb16Re24S52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9619]
_cell_length_b [16.9095]
_cell_length_c [14.1553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb4Re6S13]
_chemical_formula_sum '[Rb16 Re24 S52]'
_cell_volume [2350.7362]
_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 0.2267 0.4699 0.3366 1
Rb Rb1 8 0.2323 0.1392 0.3820 1
Re Re2 8 0.1246 0.2793 0.0771 1
Re Re3 8 0.1362 0.2917 0.8918 1
Re Re4 8 0.1644 0.1515 0.9786 1
S S5 8 0.0465 0.3096 0.3228 1
S S6 8 0.0485 0.2238 0.5479 1
S S7 8 0.0570 0.0178 0.9458 1
S S8 8 0.1067 0.4048 0.9931 1
S S9 8 0.1567 0.1496 0.1480 1
S S10 8 0.1824 0.1707 0.8119 1
S S11 4 0.0000 0.3585 0.7500 1
] | 1.437 | 0.0 | 0.3848 | 0.0 |
MP | SiO2 | data_[Si16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [9.0867]
_cell_length_b [10.3434]
_cell_length_c [9.0687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [852.3474]
_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
[
Si Si0 16 0.1732 0.3663 0.5905 1
O O1 8 0.0000 0.1670 0.1133 1
O O2 8 0.1931 0.0000 0.0000 1
O O3 8 0.2500 0.1173 0.2500 1
O O4 8 0.2500 0.2500 0.0000 1
] | 5.571 | 0.018 | 0.7003 | 0.0243 |
MP | Li6Cr3P8O29 | data_[Li12Cr6P16O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8335]
_cell_length_b [9.8340]
_cell_length_c [13.9590]
_cell_angle_alpha [89.8604]
_cell_angle_beta [89.8484]
_cell_angle_gamma [60.0616]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Cr3P8O29]
_chemical_formula_sum '[Li12 Cr6 P16 O58]'
_cell_volume [1169.7400]
_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 0.0864 0.2233 0.0617 1
Li Li1 1 0.0912 0.6821 0.5649 1
Li Li2 1 0.2253 0.6898 0.0599 1
Li Li3 1 0.2271 0.0883 0.5604 1
Li Li4 1 0.3136 0.7753 0.4382 1
Li Li5 1 0.3152 0.9079 0.9386 1
Li Li6 1 0.3300 0.3368 0.8851 1
Li Li7 1 0.6859 0.2257 0.5612 1
Li Li8 1 0.7006 0.0788 0.0618 1
Li Li9 1 0.7743 0.3141 0.9393 1
Li Li10 1 0.7775 0.9093 0.4399 1
Li Li11 1 0.9108 0.3146 0.4386 1
Cr Cr12 1 0.0018 0.4351 0.2478 1
Cr Cr13 1 0.4323 0.0011 0.7501 1
Cr Cr14 1 0.4335 0.5655 0.2497 1
Cr Cr15 1 0.5649 0.0011 0.2499 1
Cr Cr16 1 0.5668 0.4329 0.7475 1
Cr Cr17 1 0.9987 0.5697 0.7520 1
P P18 1 0.0892 0.6764 0.3450 1
P P19 1 0.0900 0.2318 0.8424 1
P P20 1 0.2310 0.6766 0.8410 1
P P21 1 0.2310 0.0906 0.3402 1
P P22 1 0.3221 0.7679 0.6582 1
P P23 1 0.3222 0.9103 0.1583 1
P P24 1 0.3323 0.3343 0.6303 1
P P25 1 0.3349 0.3328 0.1289 1
P P26 1 0.6648 0.6663 0.8674 1
P P27 1 0.6662 0.6663 0.3668 1
P P28 1 0.6764 0.0926 0.8433 1
P P29 1 0.6775 0.2327 0.3411 1
P P30 1 0.7672 0.9119 0.6603 1
P P31 1 0.7674 0.3230 0.1585 1
P P32 1 0.9131 0.7718 0.1620 1
P P33 1 0.9132 0.3220 0.6579 1
O O34 1 0.0008 0.2146 0.7506 1
O O35 1 0.0028 0.7502 0.4370 1
O O36 1 0.0034 0.2395 0.5685 1
O O37 1 0.0095 0.7665 0.0779 1
O O38 1 0.0809 0.2527 0.3401 1
O O39 1 0.0846 0.6604 0.8403 1
O O40 1 0.1045 0.5155 0.3259 1
O O41 1 0.1154 0.3736 0.8278 1
O O42 1 0.1882 0.3243 0.1666 1
O O43 1 0.1886 0.4890 0.6682 1
O O44 1 0.2114 0.0010 0.2492 1
O O45 1 0.2149 0.7851 0.7501 1
O O46 1 0.2420 0.7576 0.5685 1
O O47 1 0.2434 0.9998 0.4303 1
O O48 1 0.2438 0.0001 0.0680 1
O O49 1 0.2480 0.7531 0.9300 1
O O50 1 0.2504 0.6672 0.3413 1
O O51 1 0.2514 0.0802 0.8433 1
O O52 1 0.3223 0.1891 0.6679 1
O O53 1 0.3269 0.4867 0.1669 1
O O54 1 0.3333 0.9185 0.6585 1
O O55 1 0.3335 0.7484 0.1587 1
O O56 1 0.3337 0.3338 0.0208 1
O O57 1 0.3340 0.3322 0.5218 1
O O58 1 0.3761 0.5100 0.8259 1
O O59 1 0.3788 0.1046 0.3242 1
O O60 1 0.4830 0.6200 0.6725 1
O O61 1 0.4831 0.8967 0.1748 1
O O62 1 0.4885 0.1862 0.1666 1
O O63 1 0.4891 0.3232 0.6664 1
O O64 1 0.5085 0.1174 0.8265 1
O O65 1 0.5106 0.8143 0.8333 1
O O66 1 0.5108 0.6758 0.3294 1
O O67 1 0.5162 0.3804 0.3257 1
O O68 1 0.6194 0.8983 0.6747 1
O O69 1 0.6198 0.4837 0.1741 1
O O70 1 0.6655 0.2551 0.8405 1
O O71 1 0.6656 0.0822 0.3415 1
O O72 1 0.6666 0.6630 0.4749 1
O O73 1 0.6679 0.6588 0.9760 1
O O74 1 0.6706 0.5134 0.8303 1
O O75 1 0.6734 0.8143 0.3309 1
O O76 1 0.7478 0.9180 0.1607 1
O O77 1 0.7485 0.0063 0.9338 1
O O78 1 0.7504 0.3347 0.6575 1
O O79 1 0.7566 0.2439 0.4309 1
O O80 1 0.7570 0.2430 0.0689 1
O O81 1 0.7571 0.0019 0.5701 1
O O82 1 0.7834 0.0025 0.7518 1
O O83 1 0.7872 0.2128 0.2499 1
O O84 1 0.8084 0.6718 0.8261 1
O O85 1 0.8121 0.5137 0.3280 1
O O86 1 0.9034 0.6197 0.1718 1
O O87 1 0.9039 0.4808 0.6721 1
O O88 1 0.9179 0.7506 0.6605 1
O O89 1 0.9180 0.3345 0.1582 1
O O90 1 0.9883 0.7937 0.2596 1
O O91 1 0.9968 0.2456 0.9313 1
] | 0.251 | 0.044 | 0.1275 | 0.0492 |
MP | Li2MnO2F | data_[Li8Mn4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.2641]
_cell_length_b [8.7187]
_cell_length_c [5.2323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2MnO2F]
_chemical_formula_sum '[Li8 Mn4 O8 F4]'
_cell_volume [221.4121]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.2593 0.0000 1
Li Li1 2 0.0000 0.3973 0.5000 1
Li Li2 2 0.0000 0.5713 0.0000 1
Li Li3 2 0.0000 0.7479 0.5000 1
Mn Mn4 2 0.0000 0.0792 0.5000 1
Mn Mn5 2 0.0000 0.8883 0.0000 1
O O6 4 0.2056 0.9138 0.7669 1
O O7 4 0.2346 0.2395 0.7481 1
F F8 4 0.2284 0.5747 0.7407 1
] | 0.982 | 0.092 | 0.3116 | 0.0871 |
MP | Sr3CrN4 | data_[Sr24Cr8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.6262]
_cell_length_b [11.3624]
_cell_length_c [10.2369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sr3CrN4]
_chemical_formula_sum '[Sr24 Cr8 N32]'
_cell_volume [1119.6758]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0289 0.6064 0.1276 1
Sr Sr1 8 0.1258 0.1420 0.0276 1
Sr Sr2 8 0.2002 0.6152 0.7173 1
Cr Cr3 8 0.1965 0.6119 0.4018 1
N N4 8 0.0693 0.5117 0.3458 1
N N5 8 0.1207 0.7199 0.4993 1
N N6 8 0.1877 0.0331 0.5026 1
N N7 8 0.2132 0.1742 0.2694 1
] | 1.537 | 0.0 | 0.3987 | 0.0 |
MP | Co2Hg2H3(SO5)2 | data_[Co8Hg8H12S8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.4171]
_cell_length_b [11.2520]
_cell_length_c [13.3726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Co2Hg2H3(SO5)2]
_chemical_formula_sum '[Co8 Hg8 H12 S8 O40]'
_cell_volume [965.5696]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.4949 0.6569 0.1335 1
Hg Hg1 4 0.0133 0.1639 0.2500 1
Hg Hg2 4 0.2880 0.5883 0.7500 1
H H3 8 0.2645 0.6681 0.5153 1
H H4 4 0.2644 0.7500 0.0000 1
S S5 8 0.2518 0.0953 0.5797 1
O O6 8 0.0451 0.1377 0.6097 1
O O7 8 0.2802 0.0933 0.0303 1
O O8 8 0.2838 0.5274 0.1226 1
O O9 8 0.4194 0.1729 0.6264 1
O O10 4 0.2897 0.7251 0.2500 1
O O11 4 0.3199 0.0988 0.2500 1
] | 0.472 | 0.477 | 0.1974 | 0.2867 |
MP | Sn2H21C6ClO2 | data_[Sn8H84C24Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8372]
_cell_length_b [13.0614]
_cell_length_c [15.4488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.0118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn2H21C6ClO2]
_chemical_formula_sum '[Sn8 H84 C24 Cl4 O8]'
_cell_volume [1650.0776]
_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 0.0559 0.1364 0.2792 1
Sn Sn1 4 0.4436 0.1230 0.2524 1
H H2 4 0.0139 0.5654 0.8049 1
H H3 4 0.0153 0.0495 0.8225 1
H H4 4 0.0296 0.7439 0.8963 1
H H5 4 0.0379 0.1306 0.4490 1
H H6 4 0.0581 0.7455 0.1323 1
H H7 4 0.1548 0.0800 0.0496 1
H H8 4 0.1593 0.6466 0.4526 1
H H9 4 0.1610 0.2361 0.4708 1
H H10 4 0.1880 0.5529 0.8142 1
H H11 4 0.2009 0.7471 0.9016 1
H H12 4 0.2598 0.5334 0.0814 1
H H13 4 0.2611 0.5380 0.6123 1
H H14 4 0.3025 0.0402 0.0382 1
H H15 4 0.3352 0.5919 0.0190 1
H H16 4 0.3578 0.7125 0.6923 1
H H17 4 0.3714 0.0332 0.8728 1
H H18 4 0.4135 0.0296 0.5883 1
H H19 4 0.4311 0.1559 0.9487 1
H H20 4 0.4396 0.1712 0.7426 1
H H21 4 0.4800 0.2179 0.6545 1
H H22 4 0.4873 0.1183 0.9970 1
C C23 4 0.0464 0.1942 0.4066 1
C C24 4 0.0616 0.5284 0.7683 1
C C25 4 0.1043 0.7077 0.3884 1
C C26 4 0.2719 0.0406 0.0933 1
C C27 4 0.3679 0.5444 0.0899 1
C C28 4 0.4885 0.7262 0.7620 1
Cl Cl29 4 0.2976 0.5336 0.2903 1
O O30 4 0.2531 0.1463 0.2478 1
O O31 4 0.2872 0.1867 0.3532 1
] | 3.031 | 0.289 | 0.5507 | 0.2033 |
MP | Y2TeO6 | data_[Y6Te3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [9.2102]
_cell_length_b [9.2102]
_cell_length_c [5.2177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Y2TeO6]
_chemical_formula_sum '[Y6 Te3 O18]'
_cell_volume [383.3067]
_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
[
Y Y0 3 0.0000 0.2842 0.5000 1
Y Y1 3 0.0000 0.6218 0.0000 1
Te Te2 2 0.3333 0.6667 0.5055 1
Te Te3 1 0.0000 0.0000 0.0000 1
O O4 6 0.0799 0.8799 0.7897 1
O O5 6 0.1334 0.5429 0.7191 1
O O6 6 0.2224 0.7576 0.2928 1
] | 3.084 | 0.011 | 0.5548 | 0.0164 |
MP | H2C3N2O3 | data_[H8C12N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2115]
_cell_length_b [8.5994]
_cell_length_c [11.9258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C3N2O3]
_chemical_formula_sum '[H8 C12 N8 O12]'
_cell_volume [490.0818]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0899 0.1967 0.9882 1
H H1 4 0.3050 0.6393 0.8903 1
C C2 4 0.0329 0.6338 0.7007 1
C C3 4 0.3007 0.7099 0.1339 1
C C4 4 0.4474 0.7317 0.2742 1
N N5 4 0.0588 0.7057 0.6001 1
N N6 4 0.2719 0.6745 0.8033 1
O O7 4 0.1600 0.0532 0.8007 1
O O8 4 0.3272 0.1761 0.1586 1
O O9 4 0.3880 0.6336 0.0698 1
] | 2.733 | 0.088 | 0.5263 | 0.0842 |
MP | Mn2(SO4)3 | data_[Mn8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [13.1459]
_cell_length_b [8.3169]
_cell_length_c [9.1945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2(SO4)3]
_chemical_formula_sum '[Mn8 S12 O48]'
_cell_volume [874.9816]
_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 8 0.1189 0.2490 0.0312 1
S S1 8 0.1467 0.3908 0.6683 1
S S2 4 0.0000 0.0380 0.2500 1
O O3 8 0.0202 0.3719 0.6227 1
O O4 8 0.0581 0.1346 0.1800 1
O O5 8 0.0927 0.0657 0.8829 1
O O6 8 0.1719 0.4311 0.1867 1
O O7 8 0.1771 0.3099 0.5584 1
O O8 8 0.2142 0.3326 0.8494 1
] | 0.775 | 0.035 | 0.2707 | 0.0411 |
MP | B10H13CSN | data_[B40H52C4S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9514]
_cell_length_b [15.1390]
_cell_length_c [11.2630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B10H13CSN]
_chemical_formula_sum '[B40 H52 C4 S4 N4]'
_cell_volume [1130.7096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1943 0.1926 0.6103 1
B B1 4 0.2748 0.0982 0.5568 1
B B2 4 0.2797 0.2057 0.4983 1
B B3 4 0.3100 0.6775 0.7808 1
B B4 4 0.3224 0.1000 0.7259 1
B B5 4 0.3566 0.2071 0.1193 1
B B6 4 0.3765 0.7153 0.2527 1
B B7 4 0.4717 0.5770 0.7926 1
B B8 4 0.4749 0.7499 0.9248 1
B B9 4 0.4877 0.1341 0.5593 1
H H10 4 0.0233 0.2059 0.5701 1
H H11 4 0.1380 0.6618 0.7360 1
H H12 4 0.1540 0.2238 0.3777 1
H H13 4 0.1599 0.0436 0.4768 1
H H14 4 0.2636 0.6564 0.1864 1
H H15 4 0.2782 0.1361 0.0871 1
H H16 4 0.2992 0.1888 0.7499 1
H H17 4 0.3058 0.7127 0.6708 1
H H18 4 0.3869 0.5077 0.7581 1
H H19 4 0.4309 0.7137 0.4982 1
H H20 4 0.4621 0.5937 0.0071 1
H H21 4 0.4662 0.2059 0.2612 1
H H22 4 0.4701 0.6058 0.6821 1
C C23 4 0.1738 0.5029 0.3334 1
S S24 4 0.0775 0.5652 0.3917 1
N N25 4 0.2460 0.0448 0.7877 1
] | 2.582 | 0.164 | 0.513 | 0.1348 |
MP | K3GeH3S3O2 | data_[K6Ge2H6S6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8030]
_cell_length_b [7.5487]
_cell_length_c [10.1541]
_cell_angle_alpha [87.9325]
_cell_angle_beta [81.8138]
_cell_angle_gamma [69.6210]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3GeH3S3O2]
_chemical_formula_sum '[K6 Ge2 H6 S6 O4]'
_cell_volume [483.7825]
_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 0.2356 0.6400 0.9475 1
K K1 2 0.2510 0.7617 0.5577 1
K K2 2 0.3944 0.1224 0.7739 1
Ge Ge3 2 0.1947 0.3846 0.2761 1
H H4 2 0.0596 0.8709 0.2363 1
H H5 2 0.0645 0.0595 0.1721 1
H H6 2 0.1400 0.4163 0.6233 1
S S7 2 0.2646 0.2223 0.0881 1
S S8 2 0.2703 0.2019 0.4499 1
S S9 2 0.3398 0.6062 0.2563 1
O O10 2 0.0380 0.0038 0.7896 1
O O11 2 0.0982 0.4959 0.7059 1
] | 2.993 | 0.0 | 0.5477 | 0.0 |
MP | B5PH4Cl | data_[B80P16H64Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.6723]
_cell_length_b [13.9475]
_cell_length_c [13.6146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [B5PH4Cl]
_chemical_formula_sum '[B80 P16 H64 Cl16]'
_cell_volume [2406.3361]
_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
[
B B0 8 0.1009 0.5884 0.4030 1
B B1 8 0.1280 0.0708 0.3897 1
B B2 8 0.1663 0.5272 0.3060 1
B B3 8 0.1711 0.0190 0.9278 1
B B4 8 0.1716 0.6532 0.3067 1
B B5 8 0.1832 0.5765 0.5132 1
B B6 8 0.1882 0.1335 0.4936 1
B B7 8 0.2034 0.0087 0.4793 1
B B8 8 0.2105 0.0824 0.2795 1
B B9 8 0.2148 0.5224 0.8531 1
P P10 8 0.1721 0.7087 0.4527 1
P P11 8 0.1785 0.2039 0.3546 1
H H12 8 0.0073 0.5966 0.4075 1
H H13 8 0.0340 0.0669 0.3855 1
H H14 8 0.1163 0.0083 0.7411 1
H H15 8 0.1239 0.0897 0.9509 1
H H16 8 0.1453 0.5764 0.5936 1
H H17 8 0.1593 0.5416 0.0372 1
H H18 8 0.1738 0.0859 0.1988 1
H H19 8 0.1791 0.5954 0.8216 1
Cl Cl20 8 0.1070 0.7275 0.2185 1
Cl Cl21 8 0.1128 0.1893 0.5884 1
] | 4.271 | 0.027 | 0.6339 | 0.0335 |
MP | Li5VO4F | data_[Li10V2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.4547]
_cell_length_b [4.0207]
_cell_length_c [5.8147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li5VO4F]
_chemical_formula_sum '[Li10 V2 O8 F2]'
_cell_volume [210.4451]
_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 0.0138 0.0000 0.4785 1
Li Li1 2 0.1831 0.5000 0.8551 1
Li Li2 2 0.2100 0.5000 0.3037 1
Li Li3 2 0.3042 0.0000 0.6571 1
Li Li4 2 0.3300 0.0000 0.1109 1
V V5 2 0.0235 0.0000 0.0151 1
O O6 2 0.0094 0.5000 0.9848 1
O O7 2 0.1459 0.0000 0.8107 1
O O8 2 0.1745 0.0000 0.3140 1
O O9 2 0.3669 0.5000 0.1478 1
F F10 2 0.3401 0.5000 0.6488 1
] | 1.531 | 0.046 | 0.3979 | 0.0509 |
MP | Sr7PbN6 | data_[Sr28Pb4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.8497]
_cell_length_b [12.6418]
_cell_length_c [13.6061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Sr7PbN6]
_chemical_formula_sum '[Sr28 Pb4 N24]'
_cell_volume [1178.1751]
_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 16 0.1327 0.2184 0.1289 1
Sr Sr1 8 0.2181 0.4504 0.0000 1
Sr Sr2 4 0.0000 0.5000 0.2500 1
Pb Pb3 4 0.0000 0.0000 0.2500 1
N N4 16 0.2023 0.1159 0.3214 1
N N5 8 0.1167 0.3504 0.5000 1
] | 0.611 | 0.134 | 0.2334 | 0.1159 |
MP | RbMg14AlO16 | data_[Rb1Mg14Al1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.4650]
_cell_length_b [8.5418]
_cell_length_c [8.6658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [RbMg14AlO16]
_chemical_formula_sum '[Rb1 Mg14 Al1 O16]'
_cell_volume [330.5073]
_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
[
Rb Rb0 1 0.0000 0.5000 0.0000 1
Mg Mg1 4 0.0000 0.2504 0.2556 1
Mg Mg2 2 0.5000 0.0000 0.2499 1
Mg Mg3 2 0.5000 0.2498 0.0000 1
Mg Mg4 2 0.5000 0.2507 0.5000 1
Mg Mg5 2 0.5000 0.5000 0.2546 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Al Al8 1 0.0000 0.0000 0.0000 1
O O9 4 0.5000 0.2485 0.2493 1
O O10 2 0.0000 0.0000 0.2391 1
O O11 2 0.0000 0.2081 0.0000 1
O O12 2 0.0000 0.2395 0.5000 1
O O13 2 0.0000 0.5000 0.2802 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 0.69 | 0.197 | 0.252 | 0.1543 |
MP | Hf2ZnRh | data_[Hf4Zn2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1482]
_cell_length_b [11.2196]
_cell_length_c [15.8715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2ZnRh]
_chemical_formula_sum '[Hf4 Zn2 Rh2]'
_cell_volume [1807.1096]
_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
[
Hf Hf0 4 0.2229 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Rh Rh2 2 0.0000 0.5000 0.5000 1
] | 0.109 | 3.297 | 0.0688 | 0.8233 |
MP | NaBeAs | data_[Na2Be2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8366]
_cell_length_b [3.8366]
_cell_length_c [9.0167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaBeAs]
_chemical_formula_sum '[Na2 Be2 As2]'
_cell_volume [114.9410]
_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
Be Be1 2 0.3333 0.6667 0.7500 1
As As2 2 0.3333 0.6667 0.2500 1
] | 1.287 | 0.0 | 0.3627 | 0.0 |
MP | CeSe2 | data_[Ce3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [4.9052]
_cell_length_b [4.9052]
_cell_length_c [11.7887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce3 Se6]'
_cell_volume [245.6447]
_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
[
Ce Ce0 3 0.0000 0.6606 0.3333 1
Se Se1 6 0.0036 0.6696 0.0813 1
] | 0.724 | 0.034 | 0.2596 | 0.0402 |
MP | Cs2Mo(SO)2 | data_[Cs8Mo4S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
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 [12.1027]
_cell_length_b [7.8876]
_cell_length_c [10.3957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Mo(SO)2]
_chemical_formula_sum '[Cs8 Mo4 S8 O8]'
_cell_volume [860.0796]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2054 0.4439 0.3356 1
Mo Mo1 4 0.0000 0.0817 0.7500 1
S S2 8 0.0131 0.2479 0.9321 1
O O3 8 0.1394 0.0462 0.3202 1
] | 2.45 | 0.131 | 0.5009 | 0.114 |
MP | Y2AlN3 | data_[Y16Al8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.5310]
_cell_length_b [10.5541]
_cell_length_c [11.1756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Y2AlN3]
_chemical_formula_sum '[Y16 Al8 N24]'
_cell_volume [652.3744]
_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
[
Y Y0 8 0.0000 0.0287 0.1507 1
Y Y1 8 0.0000 0.1418 0.5767 1
Al Al2 8 0.0000 0.2495 0.8370 1
N N3 8 0.0000 0.0733 0.3619 1
N N4 8 0.0000 0.1518 0.9807 1
N N5 8 0.2500 0.1788 0.7500 1
] | 1.343 | 0.179 | 0.3712 | 0.1438 |
MP | CaDyMnSnO6 | data_[Ca2Dy2Mn2Sn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Dy 1.2200 1.7500 1.1310
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4611]
_cell_length_b [5.8285]
_cell_length_c [9.4202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaDyMnSnO6]
_chemical_formula_sum '[Ca2 Dy2 Mn2 Sn2 O12]'
_cell_volume [245.4813]
_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 0.2359 0.1914 0.2486 1
Dy Dy1 2 0.7735 0.3270 0.7525 1
Mn Mn2 2 0.5033 0.2461 0.9998 1
Sn Sn3 2 0.0013 0.2394 0.4996 1
O O4 2 0.1370 0.0704 0.9451 1
O O5 2 0.2332 0.4427 0.4414 1
O O6 2 0.3825 0.2078 0.7582 1
O O7 2 0.6369 0.2932 0.2408 1
O O8 2 0.7527 0.0722 0.5632 1
O O9 2 0.8438 0.4478 0.0509 1
] | 0.951 | 0.063 | 0.3058 | 0.0651 |
MP | VO2F | data_[V4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1010]
_cell_length_b [5.3230]
_cell_length_c [5.7450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VO2F]
_chemical_formula_sum '[V4 O8 F4]'
_cell_volume [214.3978]
_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 0.3231 0.6041 0.7538 1
O O1 4 0.2190 0.6369 0.4723 1
O O2 4 0.4982 0.6208 0.2424 1
F F3 4 0.1616 0.0904 0.3792 1
] | 1.762 | 0.079 | 0.4275 | 0.0775 |
MP | Mg(H3Cl)2 | data_[Mg2H12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3666]
_cell_length_b [11.0843]
_cell_length_c [3.7747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(H3Cl)2]
_chemical_formula_sum '[Mg2 H12 Cl4]'
_cell_volume [517.3553]
_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 2 0.0000 0.0000 0.0000 1
H H1 8 0.0088 0.2542 0.4050 1
H H2 4 0.2497 0.0000 0.3903 1
Cl Cl3 4 0.1819 0.5000 0.8654 1
] | 1.382 | 0.567 | 0.3769 | 0.321 |
MP | K3VH6C4O13 | data_[K6V2H12C8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
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 [P-1]
_cell_length_a [7.8932]
_cell_length_b [7.9384]
_cell_length_c [11.7127]
_cell_angle_alpha [91.1140]
_cell_angle_beta [94.4020]
_cell_angle_gamma [110.1903]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3VH6C4O13]
_chemical_formula_sum '[K6 V2 H12 C8 O26]'
_cell_volume [685.9529]
_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 0.1577 0.2689 0.2291 1
K K1 2 0.4118 0.9678 0.8267 1
K K2 2 0.4312 0.7252 0.5200 1
V V3 2 0.1557 0.8140 0.2935 1
H H4 2 0.0954 0.6667 0.6067 1
H H5 2 0.1257 0.5711 0.7175 1
H H6 2 0.3784 0.4995 0.7880 1
H H7 2 0.3909 0.6337 0.0088 1
H H8 2 0.4061 0.2833 0.0137 1
H H9 2 0.4777 0.5739 0.2576 1
C C10 2 0.0840 0.8304 0.0475 1
C C11 2 0.0872 0.3283 0.9247 1
C C12 2 0.1294 0.2669 0.5509 1
C C13 2 0.1733 0.1307 0.6304 1
O O14 2 0.0198 0.7047 0.4299 1
O O15 2 0.0504 0.0617 0.6989 1
O O16 2 0.0873 0.3691 0.8195 1
O O17 2 0.1107 0.8718 0.9471 1
O O18 2 0.1618 0.6885 0.6829 1
O O19 2 0.1918 0.9129 0.1365 1
O O20 2 0.2097 0.4013 0.0038 1
O O21 2 0.2290 0.3409 0.4758 1
O O22 2 0.2520 0.6562 0.2847 1
O O23 2 0.3167 0.0995 0.6239 1
O O24 2 0.3188 0.9961 0.3528 1
O O25 2 0.4749 0.5250 0.7362 1
O O26 2 0.4890 0.7498 0.0022 1
] | 2.935 | 0.094 | 0.543 | 0.0886 |
MP | K2HfF6 | data_[K12Hf6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [13.3002]
_cell_length_b [6.4770]
_cell_length_c [13.5481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K2HfF6]
_chemical_formula_sum '[K12 Hf6 F36]'
_cell_volume [1057.3621]
_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
[
K K0 1 0.0400 0.5000 0.7924 1
K K1 1 0.0963 0.0000 0.9767 1
K K2 1 0.2166 0.5000 0.2330 1
K K3 1 0.3609 0.0000 0.4801 1
K K4 1 0.4272 0.5000 0.7165 1
K K5 1 0.5658 0.0000 0.1052 1
K K6 1 0.5892 0.5000 0.2576 1
K K7 1 0.6720 0.0000 0.4970 1
K K8 1 0.7955 0.5000 0.7849 1
K K9 1 0.8177 0.0000 0.8863 1
K K10 1 0.9317 0.5000 0.2595 1
K K11 1 0.9602 0.0000 0.4676 1
Hf Hf12 1 0.0770 0.0000 0.2572 1
Hf Hf13 1 0.2554 0.0000 0.7562 1
Hf Hf14 1 0.3427 0.5000 0.9894 1
Hf Hf15 1 0.5004 0.5000 0.4909 1
Hf Hf16 1 0.6664 0.5000 0.9976 1
Hf Hf17 1 0.8390 0.5000 0.5027 1
F F18 2 0.0394 0.2296 0.1484 1
F F19 2 0.1228 0.2203 0.3732 1
F F20 2 0.2288 0.2135 0.6472 1
F F21 2 0.2875 0.2772 0.8671 1
F F22 2 0.4009 0.2814 0.0970 1
F F23 2 0.4645 0.2803 0.3798 1
F F24 2 0.5253 0.2874 0.6053 1
F F25 2 0.6032 0.2861 0.8836 1
F F26 2 0.7005 0.2966 0.1188 1
F F27 2 0.7902 0.2887 0.3839 1
F F28 2 0.8773 0.2763 0.6121 1
F F29 2 0.9566 0.2595 0.8775 1
F F30 1 0.1173 0.0000 0.7755 1
F F31 1 0.2012 0.5000 0.9998 1
F F32 1 0.2316 0.0000 0.2662 1
F F33 1 0.3441 0.5000 0.4665 1
F F34 1 0.4158 0.0000 0.8201 1
F F35 1 0.4947 0.5000 0.9872 1
F F36 1 0.5993 0.0000 0.2917 1
F F37 1 0.6683 0.5000 0.4976 1
F F38 1 0.7180 0.0000 0.6923 1
F F39 1 0.8124 0.5000 0.9984 1
F F40 1 0.9292 0.0000 0.2610 1
F F41 1 0.9866 0.5000 0.5051 1
] | 2.799 | 0.134 | 0.5319 | 0.1159 |
MP | ZrMn2H12(O3F4)2 | data_[Zr4Mn8H48O24F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3079]
_cell_length_b [8.2139]
_cell_length_c [12.5616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrMn2H12(O3F4)2]
_chemical_formula_sum '[Zr4 Mn8 H48 O24 F32]'
_cell_volume [1084.6623]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.2670 0.2500 1
Mn Mn1 8 0.1821 0.3894 0.7098 1
H H2 8 0.0453 0.1957 0.5320 1
H H3 8 0.0585 0.0976 0.6450 1
H H4 8 0.1033 0.2738 0.8751 1
H H5 8 0.1306 0.4766 0.4870 1
H H6 8 0.2236 0.0790 0.4466 1
H H7 8 0.2305 0.1829 0.8869 1
O O8 8 0.0354 0.2057 0.6075 1
O O9 8 0.1832 0.2860 0.8604 1
O O10 8 0.2030 0.4801 0.5621 1
F F11 8 0.0055 0.4700 0.3592 1
F F12 8 0.0909 0.1799 0.4213 1
F F13 8 0.1136 0.0683 0.2262 1
F F14 8 0.1902 0.3532 0.2871 1
] | 3.689 | 0.02 | 0.598 | 0.0264 |
MP | Li3Fe2(PO4)3 | data_[Li18Fe12P18O72]
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 [R-3]
_cell_length_a [8.4239]
_cell_length_b [8.4239]
_cell_length_c [22.8466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3Fe2(PO4)3]
_chemical_formula_sum '[Li18 Fe12 P18 O72]'
_cell_volume [1404.0452]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0211 0.3813 0.7156 1
Fe Fe1 6 0.0000 0.0000 0.1466 1
Fe Fe2 6 0.0000 0.0000 0.3484 1
P P3 18 0.0021 0.2922 0.2496 1
O O4 18 0.0096 0.2015 0.1930 1
O O5 18 0.0482 0.8344 0.0888 1
O O6 18 0.0908 0.8545 0.6996 1
O O7 18 0.0952 0.8654 0.3973 1
] | 2.477 | 0.01 | 0.5034 | 0.0152 |
MP | Li5Fe3(OF5)2 | data_[Li5Fe3O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1506]
_cell_length_b [5.5636]
_cell_length_c [8.9404]
_cell_angle_alpha [105.8672]
_cell_angle_beta [90.2123]
_cell_angle_gamma [117.4301]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Fe3(OF5)2]
_chemical_formula_sum '[Li5 Fe3 O2 F10]'
_cell_volume [216.1934]
_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 0.0094 0.0507 0.6728 1
Li Li1 1 0.5011 0.9467 0.8270 1
Li Li2 1 0.5882 0.0864 0.1669 1
Li Li3 1 0.7170 0.4372 0.5815 1
Li Li4 1 0.9282 0.8992 0.3081 1
Fe Fe5 1 0.2314 0.4645 0.0736 1
Fe Fe6 1 0.2640 0.5303 0.4364 1
Fe Fe7 1 0.7672 0.5432 0.9317 1
O O8 1 0.6480 0.7258 0.1084 1
O O9 1 0.8205 0.2878 0.0257 1
F F10 1 0.1968 0.7503 0.6198 1
F F11 1 0.2111 0.7690 0.9728 1
F F12 1 0.2220 0.7357 0.2947 1
F F13 1 0.2755 0.2623 0.2262 1
F F14 1 0.2773 0.2573 0.5271 1
F F15 1 0.3109 0.2502 0.8719 1
F F16 1 0.6929 0.7394 0.4702 1
F F17 1 0.7246 0.7352 0.7794 1
F F18 1 0.7764 0.2602 0.7243 1
F F19 1 0.8374 0.2686 0.3814 1
] | 1.794 | 0.083 | 0.4314 | 0.0805 |
MP | Na3GaN2 | data_[Na48Ga16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.8970]
_cell_length_b [10.8970]
_cell_length_c [10.8970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Na3GaN2]
_chemical_formula_sum '[Na48 Ga16 N32]'
_cell_volume [1293.9677]
_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 48 0.0932 0.1508 0.8862 1
Ga Ga1 16 0.1430 0.3570 0.6430 1
N N2 24 0.0000 0.2500 0.0591 1
N N3 8 0.2500 0.2500 0.2500 1
] | 0.562 | 0.176 | 0.2213 | 0.142 |
MP | LaMg2H7 | data_[La4Mg8H28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.3610]
_cell_length_b [6.3610]
_cell_length_c [9.5374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [LaMg2H7]
_chemical_formula_sum '[La4 Mg8 H28]'
_cell_volume [385.9025]
_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 0.2304 0.7696 0.2500 1
Mg Mg1 8 0.0254 0.2615 0.3519 1
H H2 8 0.0320 0.0328 0.8706 1
H H3 8 0.0662 0.5711 0.4304 1
H H4 8 0.1605 0.3049 0.7460 1
H H5 4 0.2418 0.2418 0.5000 1
] | 2.645 | 0.0 | 0.5186 | 0.0 |
MP | Ca4Tl2CO9 | data_[Ca8Tl4C2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.9072]
_cell_length_b [18.4993]
_cell_length_c [4.8308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ca4Tl2CO9]
_chemical_formula_sum '[Ca8 Tl4 C2 O18]'
_cell_volume [438.5424]
_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 4 0.0000 0.1110 0.5234 1
Ca Ca1 4 0.0000 0.3920 0.5064 1
Tl Tl2 4 0.0000 0.2537 0.0083 1
C C3 2 0.0000 0.0000 0.0256 1
O O4 4 0.0000 0.1381 0.0141 1
O O5 4 0.0000 0.2501 0.5089 1
O O6 4 0.0000 0.3710 0.0076 1
O O7 4 0.2279 0.0000 0.8908 1
O O8 2 0.0000 0.0000 0.2955 1
] | 1.397 | 0.02 | 0.3791 | 0.0264 |
MP | ErNiSb | data_[Er4Ni4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3102]
_cell_length_b [6.3102]
_cell_length_c [6.3102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErNiSb]
_chemical_formula_sum '[Er4 Ni4 Sb4]'
_cell_volume [251.2632]
_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
[
Er Er0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.274 | 0.0 | 0.1358 | 0.0 |
MP | Cu3NiP2O9 | data_[Cu12Ni4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3163]
_cell_length_b [10.0006]
_cell_length_c [9.8838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu3NiP2O9]
_chemical_formula_sum '[Cu12 Ni4 P8 O36]'
_cell_volume [661.8672]
_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
[
Cu Cu0 4 0.0783 0.0552 0.4020 1
Cu Cu1 4 0.2595 0.1884 0.2540 1
Cu Cu2 4 0.4178 0.6072 0.8755 1
Ni Ni3 4 0.2707 0.6391 0.5009 1
P P4 4 0.0332 0.1597 0.8661 1
P P5 4 0.3869 0.6000 0.2423 1
O O6 4 0.0063 0.7455 0.2799 1
O O7 4 0.1137 0.0251 0.8517 1
O O8 4 0.1629 0.6329 0.6509 1
O O9 4 0.1633 0.5625 0.1041 1
O O10 4 0.1787 0.2375 0.0317 1
O O11 4 0.3221 0.0614 0.4239 1
O O12 4 0.4116 0.6771 0.3900 1
O O13 4 0.4460 0.6946 0.1506 1
O O14 4 0.4846 0.5264 0.6993 1
] | 0.395 | 0.012 | 0.1751 | 0.0176 |
MP | Gd(ReO5)3 | data_[Gd4Re12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.8113]
_cell_length_b [8.8307]
_cell_length_c [11.5663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Gd(ReO5)3]
_chemical_formula_sum '[Gd4 Re12 O60]'
_cell_volume [1512.8098]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.1757 0.2295 0.3541 1
Re Re1 4 0.0813 0.6963 0.9892 1
Re Re2 4 0.1691 0.8973 0.5992 1
Re Re3 4 0.1836 0.3984 0.6812 1
O O4 4 0.0264 0.2420 0.4365 1
O O5 4 0.0703 0.2490 0.1883 1
O O6 4 0.0737 0.9608 0.6709 1
O O7 4 0.0749 0.4539 0.7165 1
O O8 4 0.0823 0.0015 0.3298 1
O O9 4 0.0831 0.5017 0.0062 1
O O10 4 0.1064 0.7793 0.1214 1
O O11 4 0.1262 0.4988 0.3438 1
O O12 4 0.1440 0.7244 0.5370 1
O O13 4 0.1668 0.7481 0.8900 1
O O14 4 0.1903 0.3689 0.5287 1
O O15 4 0.1987 0.0293 0.4881 1
O O16 4 0.2042 0.2278 0.7502 1
O O17 4 0.2388 0.0385 0.2299 1
O O18 4 0.2398 0.3714 0.1974 1
] | 0.588 | 0.212 | 0.2278 | 0.1628 |
MP | Cd(W3Br7)2 | data_[Cd4W24Br56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [13.7091]
_cell_length_b [13.7091]
_cell_length_c [13.7091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [Cd(W3Br7)2]
_chemical_formula_sum '[Cd4 W24 Br56]'
_cell_volume [2576.4702]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2500 0.2500 0.7500 1
W W1 24 0.1181 0.2212 0.2735 1
Br Br2 24 0.0661 0.1743 0.6879 1
Br Br3 24 0.0664 0.3760 0.1715 1
Br Br4 8 0.1130 0.1130 0.1130 1
] | 2.052 | 0.0 | 0.4608 | 0.0 |
MP | KRe4O8F13 | data_[K2Re8O16F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [28.2116]
_cell_length_b [5.4264]
_cell_length_c [5.5096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KRe4O8F13]
_chemical_formula_sum '[K2 Re8 O16 F26]'
_cell_volume [831.9680]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5096 0.5000 1
Re Re1 4 0.0763 0.9497 0.0842 1
Re Re2 4 0.2008 0.5368 0.6165 1
O O3 4 0.0812 0.7779 0.8270 1
O O4 4 0.1339 0.0490 0.1754 1
O O5 4 0.1579 0.3432 0.6931 1
O O6 4 0.1791 0.8158 0.6899 1
F F7 4 0.0483 0.0958 0.3540 1
F F8 4 0.0520 0.2357 0.9098 1
F F9 4 0.0785 0.6661 0.2888 1
F F10 4 0.1794 0.5468 0.2761 1
F F11 4 0.2395 0.2269 0.5029 1
F F12 4 0.2475 0.4965 0.8957 1
F F13 2 0.0000 0.8339 0.0000 1
] | 3.142 | 0.006 | 0.5592 | 0.0101 |
MP | CaNdGa3O7 | data_[Ca4Nd4Ga12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.2373]
_cell_length_b [11.3467]
_cell_length_c [5.2850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [CaNdGa3O7]
_chemical_formula_sum '[Ca4 Nd4 Ga12 O28]'
_cell_volume [673.8714]
_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 0.1603 0.5000 0.5177 1
Nd Nd1 4 0.0000 0.1629 0.4902 1
Ga Ga2 4 0.0000 0.3574 0.0382 1
Ga Ga3 4 0.1458 0.0000 0.9650 1
Ga Ga4 4 0.2500 0.2500 0.9951 1
O O5 8 0.1238 0.2802 0.2109 1
O O6 8 0.2120 0.1255 0.7838 1
O O7 4 0.0000 0.3555 0.6951 1
O O8 4 0.1340 0.0000 0.3084 1
O O9 2 0.0000 0.0000 0.7939 1
O O10 2 0.0000 0.5000 0.2076 1
] | 3.204 | 0.015 | 0.5639 | 0.021 |
MP | Cs2LiPrI6 | data_[Cs8Li4Pr4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.2875]
_cell_length_b [12.2875]
_cell_length_c [12.2875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LiPrI6]
_chemical_formula_sum '[Cs8 Li4 Pr4 I24]'
_cell_volume [1855.1967]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Pr Pr2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2550 1
] | 2.961 | 0.0 | 0.5451 | 0.0 |
MP | RbCeSe2 | data_[Rb3Ce3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4189]
_cell_length_b [4.4189]
_cell_length_c [23.9779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbCeSe2]
_chemical_formula_sum '[Rb3 Ce3 Se6]'
_cell_volume [405.4788]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Ce Ce1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2332 1
] | 0.048 | 0.0 | 0.0365 | 0.0 |
MP | Eu2C(NCl)2 | data_[Eu4C2N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6765]
_cell_length_b [4.2270]
_cell_length_c [7.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Eu2C(NCl)2]
_chemical_formula_sum '[Eu4 C2 N4 Cl4]'
_cell_volume [293.1791]
_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
[
Eu Eu0 4 0.1819 0.5000 0.2712 1
C C1 2 0.0000 0.0000 0.5000 1
N N2 4 0.1164 0.0000 0.4475 1
Cl Cl3 4 0.1296 0.5000 0.8505 1
] | 0.936 | 0.0 | 0.303 | 0.0 |
MP | V5Bi17Pb5O43 | data_[V10Bi34Pb10O86]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.4103]
_cell_length_b [17.2790]
_cell_length_c [11.9819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.1341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V5Bi17Pb5O43]
_chemical_formula_sum '[V10 Bi34 Pb10 O86]'
_cell_volume [2479.3363]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.3137 0.3449 0.2976 1
V V1 4 0.4960 0.1525 0.6545 1
V V2 2 0.4812 0.5000 0.9709 1
Bi Bi3 4 0.0010 0.3610 0.9947 1
Bi Bi4 4 0.1657 0.1573 0.9797 1
Bi Bi5 4 0.1832 0.1751 0.3488 1
Bi Bi6 4 0.1860 0.1696 0.7013 1
Bi Bi7 4 0.3267 0.3280 0.6432 1
Bi Bi8 4 0.3514 0.3202 0.9851 1
Bi Bi9 2 0.0344 0.0000 0.3538 1
Bi Bi10 2 0.1338 0.5000 0.5947 1
Bi Bi11 2 0.1582 0.5000 0.9923 1
Bi Bi12 2 0.3318 0.0000 0.3033 1
Bi Bi13 2 0.4977 0.5000 0.6502 1
Pb Pb14 4 0.0025 0.3349 0.3215 1
Pb Pb15 2 0.1585 0.5000 0.3162 1
Pb Pb16 2 0.3328 0.0000 0.6726 1
Pb Pb17 2 0.3378 0.0000 0.0034 1
O O18 4 0.0109 0.4076 0.1684 1
O O19 4 0.0136 0.2296 0.1498 1
O O20 4 0.0514 0.4012 0.8201 1
O O21 4 0.0977 0.2917 0.6915 1
O O22 4 0.1216 0.0929 0.7914 1
O O23 4 0.1626 0.0886 0.4662 1
O O24 4 0.1789 0.2614 0.4704 1
O O25 4 0.1841 0.4121 0.5264 1
O O26 4 0.1960 0.4078 0.1606 1
O O27 4 0.2580 0.2518 0.2491 1
O O28 4 0.2715 0.2052 0.9517 1
O O29 4 0.3016 0.0880 0.1446 1
O O30 4 0.3295 0.2594 0.8061 1
O O31 4 0.3297 0.0913 0.8187 1
O O32 4 0.3647 0.3765 0.4750 1
O O33 4 0.3821 0.2064 0.5986 1
O O34 4 0.3952 0.4163 0.8885 1
O O35 4 0.4049 0.3569 0.2743 1
O O36 4 0.4487 0.0893 0.5082 1
O O37 2 0.0183 0.5000 0.9696 1
O O38 2 0.0643 0.0000 0.9308 1
O O39 2 0.0650 0.0000 0.1664 1
O O40 2 0.0733 0.0000 0.5638 1
O O41 2 0.4876 0.0000 0.3571 1
] | 0.006 | 0.03 | 0.007 | 0.0364 |
MP | MgSiO3 | data_[Mg16Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.1299]
_cell_length_b [8.9526]
_cell_length_c [18.5341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [MgSiO3]
_chemical_formula_sum '[Mg16 Si16 O48]'
_cell_volume [851.1954]
_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
[
Mg Mg0 4 0.1010 0.5967 0.8755 1
Mg Mg1 4 0.1021 0.2308 0.8764 1
Mg Mg2 4 0.1938 0.0979 0.6257 1
Mg Mg3 4 0.1956 0.7349 0.6209 1
Si Si4 4 0.0279 0.5902 0.2286 1
Si Si5 4 0.0321 0.9088 0.7728 1
Si Si6 4 0.1474 0.9110 0.9746 1
Si Si7 4 0.2436 0.4115 0.5255 1
O O8 4 0.0128 0.2554 0.6867 1
O O9 4 0.0308 0.9083 0.6844 1
O O10 4 0.0466 0.5898 0.3166 1
O O11 4 0.0671 0.5567 0.0524 1
O O12 4 0.0747 0.2390 0.3127 1
O O13 4 0.1390 0.2677 0.0659 1
O O14 4 0.1430 0.9097 0.0629 1
O O15 4 0.1638 0.9503 0.3009 1
O O16 4 0.1645 0.0573 0.4479 1
O O17 4 0.1763 0.5399 0.6980 1
O O18 4 0.2338 0.7679 0.4343 1
O O19 4 0.2391 0.4087 0.4372 1
] | 4.801 | 0.018 | 0.663 | 0.0243 |
MP | AuCl2 | data_[Au4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1505]
_cell_length_b [7.3043]
_cell_length_c [7.3505]
_cell_angle_alpha [88.1772]
_cell_angle_beta [69.7403]
_cell_angle_gamma [86.6260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AuCl2]
_chemical_formula_sum '[Au4 Cl8]'
_cell_volume [359.5100]
_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
[
Au Au0 2 0.2728 0.4829 0.5381 1
Au Au1 2 0.3776 0.7526 0.9072 1
Cl Cl2 2 0.0964 0.7180 0.1782 1
Cl Cl3 2 0.1778 0.7556 0.7068 1
Cl Cl4 2 0.3320 0.2085 0.3740 1
Cl Cl5 2 0.4277 0.2499 0.8996 1
] | 0.898 | 0.0 | 0.2957 | 0.0 |
MP | NaW6CCl18 | data_[Na2W12C2Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.2719]
_cell_length_b [9.2719]
_cell_length_c [18.0603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [NaW6CCl18]
_chemical_formula_sum '[Na2 W12 C2 Cl36]'
_cell_volume [1344.5838]
_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
W W1 12 0.1815 0.6958 0.1668 1
C C2 2 0.3333 0.6667 0.2500 1
Cl Cl3 12 0.0299 0.2648 0.6026 1
Cl Cl4 12 0.1102 0.4791 0.0770 1
Cl Cl5 6 0.0507 0.4823 0.7500 1
Cl Cl6 6 0.0876 0.2850 0.2500 1
] | 0.105 | 0.0 | 0.0668 | 0.0 |
MP | Li2CaV12O32 | data_[Li4Ca2V24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.1797]
_cell_length_b [7.2613]
_cell_length_c [12.2750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2CaV12O32]
_chemical_formula_sum '[Li4 Ca2 V24 O64]'
_cell_volume [1204.7647]
_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 0.3814 0.2471 0.6961 1
Ca Ca1 2 0.3729 0.5000 0.3200 1
V V2 4 0.0520 0.2486 0.5438 1
V V3 4 0.1638 0.2496 0.8076 1
V V4 4 0.2234 0.2511 0.0763 1
V V5 2 0.0258 0.0000 0.9198 1
V V6 2 0.0267 0.5000 0.9182 1
V V7 2 0.0834 0.5000 0.1882 1
V V8 2 0.0940 0.0000 0.1935 1
V V9 2 0.1970 0.5000 0.4633 1
V V10 2 0.2014 0.0000 0.4627 1
O O11 4 0.0332 0.2494 0.6785 1
O O12 4 0.0677 0.2500 0.9267 1
O O13 4 0.1208 0.2508 0.1714 1
O O14 4 0.1570 0.2498 0.4626 1
O O15 4 0.2349 0.2505 0.7243 1
O O16 4 0.2604 0.2487 0.9499 1
O O17 4 0.3278 0.2657 0.1803 1
O O18 4 0.4413 0.2633 0.4508 1
O O19 2 0.0127 0.5000 0.2698 1
O O20 2 0.0198 0.0000 0.2737 1
O O21 2 0.0917 0.5000 0.5416 1
O O22 2 0.0966 0.0000 0.5451 1
O O23 2 0.1310 0.0000 0.8258 1
O O24 2 0.1313 0.5000 0.8257 1
O O25 2 0.1806 0.5000 0.0657 1
O O26 2 0.1850 0.0000 0.0727 1
O O27 2 0.2111 0.5000 0.3250 1
O O28 2 0.2147 0.0000 0.3252 1
O O29 2 0.3097 0.5000 0.5535 1
O O30 2 0.3117 0.0000 0.5573 1
O O31 2 0.4221 0.5000 0.8119 1
O O32 2 0.4237 0.0000 0.8092 1
O O33 2 0.4884 0.0000 0.0435 1
O O34 2 0.4928 0.5000 0.0469 1
] | 1.794 | 0.012 | 0.4314 | 0.0176 |
MP | Sb2AsAuXeF14 | data_[Sb8As4Au4Xe4F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [16.7016]
_cell_length_b [8.4352]
_cell_length_c [11.4157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sb2AsAuXeF14]
_chemical_formula_sum '[Sb8 As4 Au4 Xe4 F56]'
_cell_volume [1608.2533]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1113 0.7433 0.7917 1
Sb Sb1 4 0.1494 0.3530 0.5871 1
As As2 4 0.1444 0.3528 0.0949 1
Au Au3 4 0.1285 0.5860 0.2054 1
Xe Xe4 4 0.0943 0.8437 0.3313 1
F F5 4 0.0132 0.6272 0.7964 1
F F6 4 0.0360 0.3773 0.5941 1
F F7 4 0.0727 0.3139 0.9905 1
F F8 4 0.0740 0.9064 0.8919 1
F F9 4 0.0765 0.8426 0.6513 1
F F10 4 0.1388 0.1748 0.1688 1
F F11 4 0.1454 0.1663 0.4948 1
F F12 4 0.1479 0.2455 0.7331 1
F F13 4 0.1520 0.6175 0.9176 1
F F14 4 0.1531 0.4917 0.4552 1
F F15 4 0.1543 0.5621 0.6852 1
F F16 4 0.2151 0.8332 0.7701 1
F F17 4 0.2289 0.3160 0.0130 1
F F18 4 0.2367 0.8576 0.0958 1
] | 3.273 | 0.0 | 0.569 | 0.0 |
MP | S4(BrN)3 | data_[S16Br12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4538]
_cell_length_b [9.3331]
_cell_length_c [18.6373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S4(BrN)3]
_chemical_formula_sum '[S16 Br12 N12]'
_cell_volume [1121.2221]
_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
[
S S0 4 0.0128 0.1032 0.6000 1
S S1 4 0.2094 0.2404 0.7340 1
S S2 4 0.3611 0.2434 0.5316 1
S S3 4 0.4620 0.1589 0.1847 1
Br Br4 4 0.0643 0.0303 0.8930 1
Br Br5 4 0.2184 0.7107 0.6287 1
Br Br6 4 0.4815 0.0960 0.3471 1
N N7 4 0.0678 0.1567 0.6773 1
N N8 4 0.1580 0.1497 0.5379 1
N N9 4 0.4594 0.1904 0.1017 1
] | 1.73 | 0.178 | 0.4236 | 0.1432 |
MP | TaFeO4 | data_[Ta4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.6787]
_cell_length_b [9.3841]
_cell_length_c [5.1065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TaFeO4]
_chemical_formula_sum '[Ta4 Fe4 O16]'
_cell_volume [272.1207]
_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 0.0913 0.8731 0.7379 1
Fe Fe1 4 0.0801 0.3769 0.7498 1
O O2 4 0.1249 0.2599 0.4159 1
O O3 4 0.1299 0.9903 0.0786 1
O O4 4 0.1361 0.7605 0.4273 1
O O5 4 0.1381 0.4866 0.0877 1
] | 2.296 | 0.042 | 0.4861 | 0.0474 |
MP | UH12C4S3O8 | data_[U4H48C16S12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [P2_1/c]
_cell_length_a [13.1782]
_cell_length_b [8.0758]
_cell_length_c [12.3567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UH12C4S3O8]
_chemical_formula_sum '[U4 H48 C16 S12 O32]'
_cell_volume [1309.3509]
_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
[
U U0 4 0.2831 0.2423 0.6340 1
H H1 4 0.0151 0.1362 0.2180 1
H H2 4 0.0174 0.2328 0.9270 1
H H3 4 0.0807 0.7130 0.9886 1
H H4 4 0.0922 0.5113 0.3326 1
H H5 4 0.1111 0.7275 0.3005 1
H H6 4 0.1130 0.6637 0.6094 1
H H7 4 0.3103 0.5703 0.3357 1
H H8 4 0.3517 0.7199 0.8595 1
H H9 4 0.4252 0.6097 0.0446 1
H H10 4 0.4387 0.7308 0.1669 1
H H11 4 0.4442 0.6143 0.3717 1
H H12 4 0.4843 0.2211 0.9426 1
C C13 4 0.0640 0.7380 0.0722 1
C C14 4 0.0669 0.6148 0.2794 1
C C15 4 0.3654 0.6500 0.3825 1
C C16 4 0.4418 0.7333 0.0788 1
S S17 4 0.0865 0.5472 0.1445 1
S S18 4 0.2381 0.1034 0.3574 1
S S19 4 0.3414 0.6351 0.5222 1
O O20 4 0.1497 0.0032 0.3769 1
O O21 4 0.1636 0.1683 0.0765 1
O O22 4 0.2038 0.5201 0.1491 1
O O23 4 0.2088 0.2276 0.8123 1
O O24 4 0.2991 0.0297 0.2721 1
O O25 4 0.3075 0.1231 0.4609 1
O O26 4 0.3751 0.0427 0.0581 1
O O27 4 0.4029 0.1535 0.6888 1
] | 2.02 | 0.226 | 0.4573 | 0.1705 |
MP | CaZrAl9BO18 | data_[Ca2Zr2Al18B2O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.8023]
_cell_length_b [8.8023]
_cell_length_c [8.5522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [CaZrAl9BO18]
_chemical_formula_sum '[Ca2 Zr2 Al18 B2 O36]'
_cell_volume [573.8599]
_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 0.4936 1
Zr Zr1 2 0.3333 0.6667 0.7496 1
Al Al2 6 0.0043 0.6676 0.7496 1
Al Al3 6 0.0173 0.6567 0.4217 1
Al Al4 6 0.0179 0.6569 0.0780 1
B B5 2 0.3333 0.6667 0.2495 1
O O6 6 0.1067 0.2990 0.4172 1
O O7 6 0.1072 0.3001 0.0817 1
O O8 6 0.1098 0.3283 0.7496 1
O O9 6 0.1175 0.5947 0.9071 1
O O10 6 0.1177 0.5947 0.5920 1
O O11 6 0.1537 0.6010 0.2495 1
] | 4.892 | 0.003 | 0.6677 | 0.0058 |
MP | BaH2Cl2O7 | data_[Ba4H8Cl8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8790]
_cell_length_b [8.0319]
_cell_length_c [9.0581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.0028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaH2Cl2O7]
_chemical_formula_sum '[Ba4 H8 Cl8 O28]'
_cell_volume [696.2931]
_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 0.1448 0.2500 1
H H1 8 0.0420 0.2642 0.8657 1
Cl Cl2 8 0.1946 0.4815 0.6891 1
O O3 8 0.1143 0.3569 0.1114 1
O O4 8 0.1543 0.0237 0.6399 1
O O5 8 0.1904 0.4129 0.5293 1
O O6 4 0.0000 0.1926 0.7500 1
] | 5.184 | 0.023 | 0.6822 | 0.0295 |
MP | SnC4N3O7 | data_[Sn4C16N12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2981]
_cell_length_b [12.1458]
_cell_length_c [12.2341]
_cell_angle_alpha [83.1050]
_cell_angle_beta [88.8893]
_cell_angle_gamma [86.7174]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnC4N3O7]
_chemical_formula_sum '[Sn4 C16 N12 O28]'
_cell_volume [1222.0137]
_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 2 0.3065 0.9436 0.3111 1
Sn Sn1 2 0.3149 0.9412 0.8117 1
C C2 2 0.0101 0.7264 0.7080 1
C C3 2 0.0230 0.2000 0.5641 1
C C4 2 0.0434 0.6663 0.0097 1
C C5 2 0.3322 0.4242 0.5695 1
C C6 2 0.3556 0.4007 0.2065 1
C C7 2 0.4204 0.0074 0.0340 1
C C8 2 0.4621 0.9536 0.5403 1
C C9 2 0.4696 0.3472 0.9402 1
N N10 2 0.0107 0.2903 0.8982 1
N N11 2 0.0573 0.1970 0.8878 1
N N12 2 0.0957 0.6170 0.9391 1
N N13 2 0.2752 0.4372 0.4558 1
N N14 2 0.3455 0.3450 0.4892 1
N N15 2 0.3526 0.4559 0.6583 1
O O16 2 0.0396 0.7263 0.3938 1
O O17 2 0.0736 0.2128 0.2448 1
O O18 2 0.0842 0.1267 0.5206 1
O O19 2 0.0916 0.6669 0.6585 1
O O20 2 0.2659 0.4780 0.1826 1
O O21 2 0.2922 0.9781 0.9965 1
O O22 2 0.3363 0.1064 0.7462 1
O O23 2 0.3500 0.9024 0.5063 1
O O24 2 0.3749 0.4218 0.9173 1
O O25 2 0.4313 0.0498 0.1248 1
O O26 2 0.4364 0.7272 0.0345 1
O O27 2 0.4433 0.3223 0.2305 1
O O28 2 0.4792 0.0645 0.3620 1
O O29 2 0.4977 0.1521 0.7371 1
] | 0.268 | 0.676 | 0.1336 | 0.3589 |
MP | K2SO4 | data_[K8S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5963]
_cell_length_b [5.8676]
_cell_length_c [10.2586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2SO4]
_chemical_formula_sum '[K8 S4 O16]'
_cell_volume [457.2442]
_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 0.0075 0.7500 0.2974 1
K K1 4 0.1736 0.2500 0.0863 1
S S2 4 0.2309 0.2500 0.4193 1
O O3 8 0.2023 0.5416 0.8509 1
O O4 4 0.0352 0.2500 0.4194 1
O O5 4 0.1999 0.7500 0.0565 1
] | 5.217 | 0.0 | 0.6838 | 0.0 |
MP | Cs2NaYBr6 | data_[Cs8Na4Y4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5119]
_cell_length_b [11.5119]
_cell_length_c [11.5119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaYBr6]
_chemical_formula_sum '[Cs8 Na4 Y4 Br24]'
_cell_volume [1525.6171]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2434 1
] | 4.218 | 0.0 | 0.6308 | 0.0 |
MP | Na3NiF6 | data_[Na6Ni2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5124]
_cell_length_b [5.7827]
_cell_length_c [9.6366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3NiF6]
_chemical_formula_sum '[Na6 Ni2 F12]'
_cell_volume [253.9909]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2788 0.0592 0.7576 1
Na Na1 2 0.5000 0.0000 0.5000 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
F F3 4 0.1042 0.0595 0.2233 1
F F4 4 0.2469 0.7278 0.0762 1
F F5 4 0.3306 0.1790 0.0488 1
] | 0.636 | 0.0 | 0.2395 | 0.0 |
MP | ZnSiTc2 | data_[Zn2Si2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7979]
_cell_length_b [10.4700]
_cell_length_c [14.8073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZnSiTc2]
_chemical_formula_sum '[Zn2 Si2 Tc4]'
_cell_volume [1518.9854]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.5000 0.5000 1
Tc Tc1 4 0.2302 0.0000 0.0000 1
Si Si2 2 0.0000 0.0000 0.0000 1
] | 0.395 | 3.075 | 0.1751 | 0.7992 |
MP | RbIn(WO4)2 | data_[Rb1In1W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9788]
_cell_length_b [5.9788]
_cell_length_c [7.9066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [RbIn(WO4)2]
_chemical_formula_sum '[Rb1 In1 W2 O8]'
_cell_volume [244.7624]
_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
[
Rb Rb0 1 0.0000 0.0000 0.5000 1
In In1 1 0.0000 0.0000 0.0000 1
W W2 2 0.3333 0.6667 0.2356 1
O O3 6 0.1654 0.3308 0.1654 1
O O4 2 0.3333 0.6667 0.4602 1
] | 4.265 | 0.043 | 0.6336 | 0.0483 |
MP | Y2ReO5 | data_[Y8Re4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [8.5773]
_cell_length_b [8.5773]
_cell_length_c [5.6896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [Y2ReO5]
_chemical_formula_sum '[Y8 Re4 O20]'
_cell_volume [418.5920]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.1400 0.1498 0.7502 1
Re Re1 2 0.0000 0.5000 0.1489 1
Re Re2 2 0.0000 0.5000 0.5449 1
O O3 8 0.0938 0.7025 0.6023 1
O O4 8 0.0951 0.2977 0.0992 1
O O5 2 0.0000 0.0000 0.0000 1
O O6 2 0.0000 0.0000 0.5000 1
] | 0.965 | 0.015 | 0.3084 | 0.021 |
MP | Nd(PO3)3 | data_[Nd4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C222_1]
_cell_length_a [8.6297]
_cell_length_b [11.3240]
_cell_length_c [7.4016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Nd(PO3)3]
_chemical_formula_sum '[Nd4 P12 O36]'
_cell_volume [723.2967]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1259 0.0000 0.5000 1
P P1 8 0.0093 0.3241 0.9538 1
P P2 4 0.2491 0.5000 0.5000 1
O O3 8 0.0218 0.1949 0.5354 1
O O4 8 0.1391 0.3909 0.4582 1
O O5 8 0.1529 0.0181 0.1679 1
O O6 8 0.1540 0.3729 0.0356 1
O O7 4 0.0000 0.3725 0.7500 1
] | 5.487 | 0.0 | 0.6965 | 0.0 |
MP | Li2VPO6 | data_[Li8V4P4O24]
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 [Pna2_1]
_cell_length_a [10.5059]
_cell_length_b [4.7024]
_cell_length_c [8.6514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2VPO6]
_chemical_formula_sum '[Li8 V4 P4 O24]'
_cell_volume [427.4077]
_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 0.0873 0.0216 0.3256 1
Li Li1 4 0.1339 0.5340 0.6227 1
V V2 4 0.1109 0.4826 0.0049 1
P P3 4 0.2185 0.0848 0.8078 1
O O4 4 0.0114 0.2973 0.4746 1
O O5 4 0.0492 0.2551 0.1318 1
O O6 4 0.0837 0.2346 0.8143 1
O O7 4 0.2134 0.7386 0.4440 1
O O8 4 0.2152 0.7612 0.8171 1
O O9 4 0.2202 0.6882 0.1520 1
] | 3.155 | 0.014 | 0.5602 | 0.0199 |
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