Dataset Viewer
Material ID
string | dope_type
string | pf_at_300K
string | pf_at_500K
string | pf_at_700K
string | pf_at_1000K
string | CIF
string | gap
string | Database
string | Reduced Formula
string | norm_pf_at_300K
string | norm_pf_at_500K
string | norm_pf_at_700K
string | norm_pf_at_1000K
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-774922
|
1
|
672251570340894.1
|
717939243999250.1
|
683695253049429.5
|
619481324482760.0
|
data_[Ti3Te1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4992]
_cell_length_b [5.5008]
_cell_length_c [7.3427]
_cell_angle_alpha [85.6259]
_cell_angle_beta [85.9738]
_cell_angle_gamma [77.8837]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3TeO8]
_chemical_formula_sum '[Ti3 Te1 O8]'
_cell_volume [216.2022]
_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
[
Ti Ti0 1 0.4068 0.0171 0.6184 1
Ti Ti1 1 0.6065 0.5059 0.3681 1
Ti Ti2 1 0.8868 0.9927 0.8876 1
Te Te3 1 0.1688 0.4056 0.1166 1
O O4 1 0.0047 0.6528 0.9422 1
O O5 1 0.0743 0.0777 0.6875 1
O O6 1 0.4146 0.6341 0.1838 1
O O7 1 0.4960 0.2123 0.4189 1
O O8 1 0.5127 0.6934 0.5660 1
O O9 1 0.5617 0.0717 0.8187 1
O O10 1 0.9180 0.1755 0.0713 1
O O11 1 0.9492 0.5128 0.3208 1
]
|
3.11880554973004
|
Ricci_MP
|
Ti3TeO8
|
14.8275
|
14.8561
|
14.8349
|
14.792
|
mp-15336
|
1
|
84282535080596.36
|
89501892475021.5
|
75284844860807.77
|
50335148077807.56
|
data_[Sc8Cu8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.5546]
_cell_length_b [3.2488]
_cell_length_c [12.1258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sc2Cu2O5]
_chemical_formula_sum '[Sc8 Cu8 O20]'
_cell_volume [415.7907]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0396 0.2208 0.1696 1
Sc Sc1 4 0.2106 0.2199 0.4994 1
Cu Cu2 4 0.0096 0.3417 0.8905 1
Cu Cu3 4 0.2397 0.1500 0.7787 1
O O4 4 0.0672 0.2799 0.7349 1
O O5 4 0.0810 0.7287 0.5335 1
O O6 4 0.1246 0.2959 0.3347 1
O O7 4 0.1692 0.7179 0.1360 1
O O8 4 0.1823 0.2145 0.9348 1
]
|
0.0
|
Ricci_MP
|
Sc2Cu2O5
|
13.9257
|
13.9518
|
13.8767
|
13.7019
|
mp-772706
|
0
|
293603134207226.56
|
270084914212540.88
|
233469317954617.2
|
191317409391096.0
|
data_[Na2Li4Fe2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
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 [P-1]
_cell_length_a [5.1078]
_cell_length_b [6.6133]
_cell_length_c [8.6635]
_cell_angle_alpha [87.0560]
_cell_angle_beta [84.8774]
_cell_angle_gamma [89.2285]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaLi2FePCO7]
_chemical_formula_sum '[Na2 Li4 Fe2 P2 C2 O14]'
_cell_volume [291.0854]
_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 0.2650 0.4994 0.2604 1
Li Li1 2 0.2236 0.7991 0.9109 1
Li Li2 2 0.2624 0.0303 0.2841 1
Fe Fe3 2 0.2129 0.2323 0.6607 1
P P4 2 0.2764 0.7514 0.5884 1
C C5 2 0.3117 0.2293 0.9572 1
O O6 2 0.0663 0.2359 0.9284 1
O O7 2 0.1557 0.9163 0.6989 1
O O8 2 0.1651 0.7721 0.4283 1
O O9 2 0.2067 0.5453 0.6753 1
O O10 2 0.3836 0.2358 0.0965 1
O O11 2 0.4187 0.2237 0.4332 1
O O12 2 0.4904 0.2142 0.8402 1
]
|
3.95120178200744
|
Ricci_MP
|
NaLi2FePCO7
|
14.4678
|
14.4315
|
14.3682
|
14.2818
|
mp-766750
|
0
|
133058917266802.77
|
205181650049866.4
|
264931133680622.16
|
346144062669785.25
|
data_[Li4Mn2Cu2P4O16]
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
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7764]
_cell_length_b [6.1466]
_cell_length_c [10.2776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2MnCu(PO4)2]
_chemical_formula_sum '[Li4 Mn2 Cu2 P4 O16]'
_cell_volume [301.5563]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.5000 0.0000 0.5000 1
Mn Mn2 2 0.4794 0.2500 0.2189 1
Cu Cu3 2 0.0541 0.2500 0.7147 1
P P4 2 0.0748 0.7500 0.5882 1
P P5 2 0.4116 0.7500 0.0992 1
O O6 4 0.2164 0.5500 0.6602 1
O O7 4 0.2827 0.5456 0.1651 1
O O8 2 0.1898 0.7500 0.4474 1
O O9 2 0.2457 0.2500 0.4095 1
O O10 2 0.2624 0.2500 0.8925 1
O O11 2 0.2919 0.7500 0.9562 1
]
|
0.0
|
Ricci_MP
|
Li2MnCu(PO4)2
|
14.124
|
14.3121
|
14.4231
|
14.5393
|
mp-776035
|
1
|
37707831786396.07
|
29148674487440.09
|
2665825474937.7056
|
12940673609378.102
|
data_[Li18Cu6P16O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [9.8015]
_cell_length_b [9.8015]
_cell_length_c [13.7727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Li9Cu3P8O29]
_chemical_formula_sum '[Li18 Cu6 P16 O58]'
_cell_volume [1145.8818]
_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 12 0.0977 0.3329 0.0645 1
Li Li1 4 0.3333 0.6667 0.8788 1
Li Li2 2 0.0000 0.0000 0.0000 1
Cu Cu3 6 0.0000 0.4346 0.2500 1
P P4 12 0.0907 0.3189 0.8434 1
P P5 4 0.3333 0.6667 0.6245 1
O O6 12 0.0010 0.2278 0.5672 1
O O7 12 0.0777 0.3306 0.3447 1
O O8 12 0.1112 0.4842 0.8332 1
O O9 12 0.1901 0.5095 0.1601 1
O O10 6 0.0000 0.2140 0.7500 1
O O11 4 0.3333 0.6667 0.5140 1
]
|
0.46819907069516
|
Ricci_MP
|
Li9Cu3P8O29
|
13.5764
|
13.4646
|
12.4258
|
13.112
|
mp-28579
|
0
|
637213671563504.8
|
826412952369271.9
|
856839054165077.0
|
825729912406560.0
|
data_[Hg24Te16I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.7047]
_cell_length_b [10.2735]
_cell_length_c [14.7248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg3(TeI)2]
_chemical_formula_sum '[Hg24 Te16 I16]'
_cell_volume [2198.3638]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.0294 0.2742 0.4786 1
Hg Hg1 8 0.1161 0.0072 0.1713 1
Hg Hg2 4 0.0000 0.3298 0.7500 1
Hg Hg3 4 0.2500 0.2500 0.0000 1
Te Te4 8 0.1370 0.2566 0.6495 1
Te Te5 8 0.1412 0.2676 0.1338 1
I I6 8 0.1101 0.0245 0.3816 1
I I7 8 0.1241 0.4852 0.3823 1
]
|
1.3764062184065202
|
Ricci_MP
|
Hg3(TeI)2
|
14.8043
|
14.9172
|
14.9329
|
14.9168
|
mp-697806
|
0
|
629333028806320.1
|
1160628810853030.0
|
1439857686840896.8
|
1603564828993280.8
|
data_[Ni12P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.8330]
_cell_length_b [6.3714]
_cell_length_c [10.6503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ni3(PO4)4]
_chemical_formula_sum '[Ni12 P16 O64]'
_cell_volume [1277.5288]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 8 0.1536 0.4808 0.2516 1
Ni Ni1 4 0.2500 0.2500 0.0000 1
P P2 8 0.0838 0.3309 0.9937 1
P P3 8 0.2015 0.0177 0.7458 1
O O4 8 0.0146 0.2098 0.9642 1
O O5 8 0.0798 0.4456 0.1211 1
O O6 8 0.0874 0.4988 0.8875 1
O O7 8 0.1485 0.1828 0.9929 1
O O8 8 0.1532 0.1673 0.2752 1
O O9 8 0.1532 0.2062 0.7186 1
O O10 8 0.2405 0.4520 0.1439 1
O O11 8 0.2437 0.4821 0.8624 1
]
|
0.0
|
Ricci_MP
|
Ni3(PO4)4
|
14.7989
|
15.0647
|
15.1583
|
15.2051
|
mp-643259
|
0
|
322669533857859.44
|
335797138749781.25
|
331356284452196.94
|
319677606907228.6
|
data_[Li8H6Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5116]
_cell_length_b [7.5525]
_cell_length_c [6.3384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li4H3ClO3]
_chemical_formula_sum '[Li8 H6 Cl2 O6]'
_cell_volume [263.0757]
_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 0.3533 0.5155 0.1431 1
Li Li1 2 0.0719 0.2500 0.9178 1
Li Li2 2 0.3905 0.2500 0.6683 1
H H3 4 0.1917 0.5358 0.7716 1
H H4 2 0.1786 0.7500 0.3810 1
Cl Cl5 2 0.1782 0.2500 0.3176 1
O O6 4 0.2894 0.0549 0.8470 1
O O7 2 0.2517 0.7500 0.2459 1
]
|
4.4774971572437
|
Ricci_MP
|
Li4H3ClO3
|
14.5088
|
14.5261
|
14.5203
|
14.5047
|
mp-568987
|
1
|
730548724872030.1
|
1434946075606674.8
|
2055169998399812.8
|
2775939755291339.5
|
data_[Na4Be2H8]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0787]
_cell_length_b [4.9931]
_cell_length_c [6.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2BeH4]
_chemical_formula_sum '[Na4 Be2 H8]'
_cell_volume [171.8748]
_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 0.2649 0.2500 0.4753 1
Na Na1 2 0.2695 0.2500 0.9749 1
Be Be2 2 0.2773 0.7500 0.2219 1
H H3 4 0.4465 0.5208 0.2657 1
H H4 2 0.0617 0.7500 0.3376 1
H H5 2 0.1855 0.7500 0.0133 1
]
|
4.58989377827743
|
Ricci_MP
|
Na2BeH4
|
14.8636
|
15.1568
|
15.3128
|
15.4434
|
mp-29155
|
0
|
506724473526738.7
|
785972972562143.9
|
880507144386989.1
|
826690716785963.9
|
data_[Tl4B12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4261]
_cell_length_b [8.3941]
_cell_length_c [10.4078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [TlB3O5]
_chemical_formula_sum '[Tl4 B12 O20]'
_cell_volume [474.0490]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0402 0.2681 0.1369 1
B B1 4 0.0345 0.5645 0.8083 1
B B2 4 0.0895 0.3489 0.6446 1
B B3 4 0.2041 0.8815 0.0410 1
O O4 4 0.0626 0.9433 0.9455 1
O O5 4 0.0663 0.7246 0.7913 1
O O6 4 0.1468 0.0075 0.6081 1
O O7 4 0.1859 0.4608 0.7425 1
O O8 4 0.2001 0.7256 0.0791 1
]
|
4.23049942594648
|
Ricci_MP
|
TlB3O5
|
14.7048
|
14.8954
|
14.9447
|
14.9173
|
mp-764501
|
1
|
43312880755977.41
|
30543304056161.53
|
65935501104187.086
|
190120615043904.88
|
data_[Na32Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.8900]
_cell_length_b [6.3782]
_cell_length_c [12.7432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na8FeO6]
_chemical_formula_sum '[Na32 Fe4 O24]'
_cell_volume [884.8422]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0024 0.3913 0.3766 1
Na Na1 4 0.1453 0.1529 0.2280 1
Na Na2 4 0.1661 0.4978 0.5876 1
Na Na3 4 0.1958 0.1924 0.8767 1
Na Na4 4 0.3079 0.3062 0.3773 1
Na Na5 4 0.3316 0.0021 0.5877 1
Na Na6 4 0.3534 0.3497 0.7326 1
Na Na7 4 0.4981 0.2086 0.2284 1
Fe Fe8 4 0.0012 0.0018 0.5043 1
O O9 4 0.0040 0.0067 0.3523 1
O O10 4 0.1378 0.1512 0.0468 1
O O11 4 0.1671 0.4974 0.7786 1
O O12 4 0.3326 0.0041 0.2784 1
O O13 4 0.3638 0.3631 0.5525 1
O O14 4 0.4936 0.2205 0.0471 1
]
|
0.01880306624726
|
Ricci_MP
|
Na8FeO6
|
13.6366
|
13.4849
|
13.8191
|
14.279
|
mp-605503
|
1
|
98718209470038.58
|
82987156036089.81
|
70865708805738.83
|
57126920818820.5
|
data_[Cr4P12H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4354]
_cell_length_b [8.9538]
_cell_length_c [12.4977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrP3(HO5)2]
_chemical_formula_sum '[Cr4 P12 H8 O40]'
_cell_volume [769.2130]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.2577 0.5804 0.2945 1
P P1 4 0.1413 0.5986 0.8626 1
P P2 4 0.2908 0.1139 0.0173 1
P P3 4 0.3605 0.6029 0.7083 1
H H4 4 0.2413 0.1824 0.5974 1
H H5 4 0.2785 0.6454 0.0503 1
O O6 4 0.0316 0.5028 0.1616 1
O O7 4 0.0981 0.7385 0.3307 1
O O8 4 0.1700 0.2485 0.0342 1
O O9 4 0.1995 0.0723 0.8917 1
O O10 4 0.2445 0.5254 0.5870 1
O O11 4 0.2703 0.5306 0.7931 1
O O12 4 0.2847 0.5739 0.9912 1
O O13 4 0.3129 0.7322 0.1894 1
O O14 4 0.4251 0.0660 0.7480 1
O O15 4 0.4928 0.6462 0.4313 1
]
|
3.28389701560866
|
Ricci_MP
|
CrP3(HO5)2
|
13.9944
|
13.919
|
13.8504
|
13.7568
|
mp-570301
|
0
|
3341947802359232.5
|
4844883257181099.0
|
5765449896029171.0
|
6539892583768687.0
|
data_[Ag2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1122]
_cell_length_b [4.1547]
_cell_length_c [5.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AgBr]
_chemical_formula_sum '[Ag2 Br2]'
_cell_volume [99.8543]
_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
[
Ag Ag0 2 0.2085 0.7500 0.2399 1
Br Br1 2 0.2769 0.7500 0.7446 1
]
|
0.71319676527867
|
Ricci_MP
|
AgBr
|
15.524
|
15.6853
|
15.7608
|
15.8156
|
mp-774702
|
0
|
1124830448976263.4
|
1355433639971857.2
|
1351186657134373.8
|
1260522710145855.8
|
data_[Li6Bi2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.3224]
_cell_length_b [6.3117]
_cell_length_c [5.3963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3BiO4]
_chemical_formula_sum '[Li6 Bi2 O8]'
_cell_volume [171.3806]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.3867 0.7500 1
Li Li1 2 0.5000 0.1575 0.7500 1
Li Li2 2 0.5000 0.4214 0.2500 1
Bi Bi3 2 0.0000 0.1491 0.2500 1
O O4 4 0.2359 0.1083 0.9928 1
O O5 4 0.2516 0.3737 0.4862 1
]
|
1.37609328749213
|
Ricci_MP
|
Li3BiO4
|
15.0511
|
15.1321
|
15.1307
|
15.1006
|
mp-976784
|
0
|
1416339434320183.0
|
3197255042676132.0
|
4757479110241944.0
|
6365828829350985.0
|
data_[Ni1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0282]
_cell_length_b [4.0282]
_cell_length_c [4.0282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NiAu3]
_chemical_formula_sum '[Ni1 Au3]'
_cell_volume [65.3616]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
Au Au1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NiAu3
|
15.1512
|
15.5048
|
15.6774
|
15.8039
|
mp-23712
|
1
|
1303342858136866.2
|
2616104548918731.5
|
3933330561903077.0
|
5720582949774372.0
|
data_[Mg4H8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3008]
_cell_length_b [3.1133]
_cell_length_c [5.9968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgH2]
_chemical_formula_sum '[Mg4 H8]'
_cell_volume [98.9653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2485 0.2500 0.1033 1
H H1 4 0.0226 0.7500 0.3331 1
H H2 4 0.1391 0.7500 0.9253 1
]
|
1.99969657141175
|
Ricci_MP
|
MgH2
|
15.1151
|
15.4177
|
15.5948
|
15.7574
|
mp-753164
|
0
|
1686723645139254.0
|
1649387483720692.8
|
1528215470642483.8
|
1377132107947548.5
|
data_[Yb6Ti6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.2988]
_cell_length_b [5.2988]
_cell_length_c [14.9478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [YbTiO3]
_chemical_formula_sum '[Yb6 Ti6 O18]'
_cell_volume [363.4611]
_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
[
Yb Yb0 6 0.0000 0.0000 0.3611 1
Ti Ti1 6 0.0000 0.0000 0.1482 1
O O2 18 0.0109 0.6134 0.4237 1
]
|
3.5567999843406
|
Ricci_MP
|
YbTiO3
|
15.227
|
15.2173
|
15.1842
|
15.139
|
mp-5367
|
0
|
421311483215511.8
|
468052922238097.5
|
407211021920185.8
|
92454241996630.23
|
data_[K20Sn4Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9608]
_cell_length_b [8.8843]
_cell_length_c [19.0112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K5SnSb3]
_chemical_formula_sum '[K20 Sn4 Sb12]'
_cell_volume [1437.4082]
_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 0.1114 0.0062 0.9135 1
K K1 4 0.1574 0.1720 0.5795 1
K K2 4 0.1640 0.6594 0.2406 1
K K3 4 0.2611 0.5196 0.9225 1
K K4 4 0.4471 0.0074 0.2553 1
Sn Sn5 4 0.4865 0.1432 0.9133 1
Sb Sb6 4 0.1922 0.2338 0.7726 1
Sb Sb7 4 0.2380 0.7371 0.0804 1
Sb Sb8 4 0.4834 0.1880 0.0662 1
]
|
0.5165945168901701
|
Ricci_MP
|
K5SnSb3
|
14.6246
|
14.6703
|
14.6098
|
13.9659
|
mp-764059
|
0
|
411820586674358.3
|
444113224763526.8
|
423595599416908.5
|
376819374940128.56
|
data_[Li8Co1O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4033]
_cell_length_b [5.4622]
_cell_length_c [5.9208]
_cell_angle_alpha [91.4223]
_cell_angle_beta [114.8699]
_cell_angle_gamma [115.3840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li8Co(O2F)2]
_chemical_formula_sum '[Li8 Co1 O4 F2]'
_cell_volume [138.6789]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0914 0.2069 0.6399 1
Li Li1 2 0.2266 0.4620 0.3407 1
Li Li2 2 0.2937 0.6894 0.9861 1
Li Li3 2 0.4178 0.8983 0.6420 1
Co Co4 1 0.0000 0.0000 0.0000 1
O O5 2 0.1357 0.8993 0.7551 1
O O6 2 0.1778 0.7712 0.2430 1
F F7 2 0.4573 0.5601 0.7263 1
]
|
2.4757053092747303
|
Ricci_MP
|
Li8Co(O2F)2
|
14.6147
|
14.6475
|
14.627
|
14.5761
|
mp-23310
|
0
|
119029579627638.3
|
184921578174255.3
|
156436723064667.6
|
29650192532423.785
|
data_[Yb16Bi12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.6418]
_cell_length_b [9.6418]
_cell_length_c [9.6418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Yb4Bi3]
_chemical_formula_sum '[Yb16 Bi12]'
_cell_volume [896.3438]
_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
[
Yb Yb0 16 0.0746 0.4254 0.5746 1
Bi Bi1 12 0.0000 0.2500 0.8750 1
]
|
0.0
|
Ricci_MP
|
Yb4Bi3
|
14.0757
|
14.267
|
14.1943
|
13.472
|
mp-18720
|
1
|
750325074965998.5
|
1301054379511900.8
|
1556789436942563.0
|
1355465417526955.0
|
data_[Mn8Cd4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [I4_1/amd]
_cell_length_a [5.9296]
_cell_length_b [5.9296]
_cell_length_c [9.9737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Mn2CdO4]
_chemical_formula_sum '[Mn8 Cd4 O16]'
_cell_volume [350.6741]
_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 0.0000 0.2500 0.1250 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.2170 0.8914 1
]
|
0.3055022199634328
|
Ricci_MP
|
Mn2CdO4
|
14.8752
|
15.1143
|
15.1922
|
15.1321
|
mp-33816
|
0
|
288951402391586.25
|
250234478107651.47
|
223537908800143.1
|
200910471356259.12
|
data_[Rb12Fe4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.2995]
_cell_length_b [12.0649]
_cell_length_c [7.1045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Rb6Fe2O5]
_chemical_formula_sum '[Rb12 Fe4 O10]'
_cell_volume [623.9718]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.4991 0.2895 0.9963 1
Rb Rb1 4 0.4992 0.2564 0.5023 1
Rb Rb2 2 0.1480 0.5000 0.8196 1
Rb Rb3 2 0.3609 0.0000 0.1750 1
Fe Fe4 2 0.1881 0.0000 0.6940 1
Fe Fe5 2 0.2947 0.5000 0.3288 1
O O6 4 0.2045 0.3638 0.2212 1
O O7 4 0.3013 0.1364 0.7715 1
O O8 2 0.4417 0.5000 0.5691 1
]
|
1.22320612727472
|
Ricci_MP
|
Rb6Fe2O5
|
14.4608
|
14.3983
|
14.3494
|
14.303
|
mp-721415
|
1
|
117515030322082.98
|
75542451967957.12
|
37293038945476.84
|
48505243209358.59
|
data_[Cu2H24N4Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.6391]
_cell_length_b [7.6391]
_cell_length_c [7.9592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [CuH12N2(Cl2O)2]
_chemical_formula_sum '[Cu2 H24 N4 Cl8 O4]'
_cell_volume [464.4681]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
H H1 16 0.0703 0.4142 0.1754 1
H H2 8 0.0750 0.0750 0.3237 1
N N3 4 0.0000 0.5000 0.2500 1
Cl Cl4 4 0.2112 0.2112 0.0000 1
Cl Cl5 4 0.2166 0.2166 0.5000 1
O O6 4 0.0000 0.0000 0.2502 1
]
|
0.53289413582231
|
Ricci_MP
|
CuH12N2(Cl2O)2
|
14.0701
|
13.8782
|
13.5716
|
13.6858
|
mp-623027
|
1
|
146146639075262.4
|
150875060247984.44
|
106594506466230.38
|
64808592195790.336
|
data_[Pr8Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8314]
_cell_length_b [5.0556]
_cell_length_c [10.0437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pr2Ga]
_chemical_formula_sum '[Pr8 Ga4]'
_cell_volume [346.8756]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0573 0.7500 0.3042 1
Pr Pr1 4 0.1774 0.7500 0.9380 1
Ga Ga2 4 0.2150 0.7500 0.6209 1
]
|
0.0
|
Ricci_MP
|
Pr2Ga
|
14.1648
|
14.1786
|
14.0277
|
13.8116
|
mp-542832
|
0
|
502130294834216.8
|
844556735874352.6
|
931433291771977.2
|
899715026050046.0
|
data_[Ba9Lu12O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.0277]
_cell_length_b [6.0277]
_cell_length_c [25.0649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba3Lu4O9]
_chemical_formula_sum '[Ba9 Lu12 O27]'
_cell_volume [788.6844]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.1613 1
Ba Ba1 3 0.0000 0.0000 0.5815 1
Ba Ba2 3 0.0000 0.0000 0.9973 1
Lu Lu3 3 0.0000 0.0000 0.2978 1
Lu Lu4 3 0.0000 0.0000 0.4222 1
Lu Lu5 3 0.0000 0.0000 0.7365 1
Lu Lu6 3 0.0000 0.0000 0.8607 1
O O7 9 0.0113 0.5401 0.0227 1
O O8 9 0.1501 0.8043 0.4685 1
O O9 9 0.1618 0.8282 0.9125 1
]
|
3.1749970574009403
|
Ricci_MP
|
Ba3Lu4O9
|
14.7008
|
14.9266
|
14.9692
|
14.9541
|
mp-771667
|
0
|
87318875519187.88
|
127787138328110.44
|
148490702073080.38
|
156795246089929.0
|
data_[Li4V8Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2309]
_cell_length_b [9.0653]
_cell_length_c [5.7368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiV2NiO6]
_chemical_formula_sum '[Li4 V8 Ni4 O24]'
_cell_volume [497.3247]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2465 0.2500 1
V V1 8 0.2060 0.4021 0.7339 1
Ni Ni2 4 0.0000 0.0838 0.7500 1
O O3 8 0.1093 0.0922 0.1454 1
O O4 8 0.1324 0.2285 0.6783 1
O O5 8 0.1388 0.4919 0.4334 1
]
|
0.0
|
Ricci_MP
|
LiV2NiO6
|
13.9411
|
14.1065
|
14.1717
|
14.1953
|
mp-555355
|
0
|
439122293788767.0
|
494717567356763.25
|
488617975472407.25
|
436825324048045.3
|
data_[Si12O24]
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 [P622]
_cell_length_a [12.7469]
_cell_length_b [12.7469]
_cell_length_c [3.7751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [177]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si12 O24]'
_cell_volume [531.2082]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 12 0.1419 0.4553 0.3454 1
O O1 6 0.0000 0.3861 0.5000 1
O O2 6 0.1790 0.3579 0.5000 1
O O3 6 0.1831 0.5916 0.5000 1
O O4 6 0.2456 0.4912 0.0000 1
]
|
1.25470330409267
|
Ricci_MP
|
SiO2
|
14.6426
|
14.6944
|
14.689
|
14.6403
|
mp-773604
|
0
|
244027409337871.28
|
270418704682104.84
|
255321498083570.1
|
215913757655735.56
|
data_[Na12Co4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5407]
_cell_length_b [9.5304]
_cell_length_c [11.5067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Co(BO3)2]
_chemical_formula_sum '[Na12 Co4 B8 O24]'
_cell_volume [552.2951]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0759 0.0089 0.8876 1
Na Na1 4 0.4596 0.6640 0.6229 1
Na Na2 4 0.4953 0.5285 0.1554 1
Co Co3 4 0.0219 0.6731 0.8746 1
B B4 4 0.0263 0.1523 0.3697 1
B B5 4 0.4498 0.1873 0.1190 1
O O6 4 0.0975 0.0139 0.3509 1
O O7 4 0.1122 0.2384 0.8187 1
O O8 4 0.1295 0.6732 0.0640 1
O O9 4 0.3240 0.7012 0.4049 1
O O10 4 0.3310 0.0600 0.1131 1
O O11 4 0.3466 0.1926 0.6517 1
]
|
1.02090309396755
|
Ricci_MP
|
Na3Co(BO3)2
|
14.3874
|
14.432
|
14.4071
|
14.3343
|
mp-7289
|
1
|
2190237847935087.2
|
3682088635535441.0
|
4671206671012893.0
|
5286521818342607.0
|
data_[K8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0427]
_cell_length_b [10.4116]
_cell_length_c [4.6169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2Te3]
_chemical_formula_sum '[K8 Te12]'
_cell_volume [771.1699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1234 0.5281 0.7759 1
Te Te1 4 0.0172 0.7500 0.3040 1
Te Te2 4 0.1232 0.2500 0.3034 1
Te Te3 4 0.2385 0.7500 0.2052 1
]
|
0.5885005987402201
|
Ricci_MP
|
K2Te3
|
15.3405
|
15.5661
|
15.6694
|
15.7232
|
mp-674355
|
0
|
85363691026544.7
|
157233423975314.9
|
196295943708257.9
|
186157735233548.1
|
data_[Co4Ni8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.6081]
_cell_length_b [6.6448]
_cell_length_c [9.3704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Co(NiS2)2]
_chemical_formula_sum '[Co4 Ni8 S16]'
_cell_volume [411.4478]
_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 4 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.0000 0.2500 0.6256 1
S S3 8 0.0000 0.0215 0.2424 1
S S4 8 0.2344 0.2500 0.0107 1
]
|
0.0
|
Ricci_MP
|
Co(NiS2)2
|
13.9313
|
14.1965
|
14.2929
|
14.2699
|
mp-640053
|
1
|
186886483253013.0
|
450373091604984.94
|
741568814882547.5
|
1174379734403195.8
|
data_[Rb8Cu4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6887]
_cell_length_b [4.2665]
_cell_length_c [13.1238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2CuCl3]
_chemical_formula_sum '[Rb8 Cu4 Cl12]'
_cell_volume [710.4727]
_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 0.0130 0.2500 0.8266 1
Rb Rb1 4 0.1721 0.2500 0.4753 1
Cu Cu2 4 0.2433 0.7500 0.6901 1
Cl Cl3 4 0.0665 0.7500 0.6411 1
Cl Cl4 4 0.1396 0.2500 0.0532 1
Cl Cl5 4 0.2273 0.7500 0.2782 1
]
|
1.98539698919332
|
Ricci_MP
|
Rb2CuCl3
|
14.2716
|
14.6536
|
14.8702
|
15.0698
|
mp-15748
|
1
|
375668544326391.5
|
175607220949687.2
|
4914954693482.628
|
61022324269292.87
|
data_[Sr4Cu2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.2065]
_cell_length_b [8.2065]
_cell_length_c [5.1114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Sr2CuSi2O7]
_chemical_formula_sum '[Sr4 Cu2 Si4 O14]'
_cell_volume [344.2360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1665 0.3335 0.0088 1
Si Si1 4 0.1362 0.6362 0.5365 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0815 0.8067 0.6796 1
O O4 4 0.1350 0.6350 0.2205 1
O O5 2 0.0000 0.5000 0.6525 1
]
|
0.1588056431554818
|
Ricci_MP
|
Sr2CuSi2O7
|
14.5748
|
14.2445
|
12.6915
|
13.7855
|
mp-10164
|
0
|
1424140209073267.8
|
2441079359535340.5
|
2905811499073357.0
|
2257709571414252.0
|
data_[Na4Ga4Te8]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.2904]
_cell_length_b [8.2904]
_cell_length_c [6.8881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [NaGaTe2]
_chemical_formula_sum '[Na4 Ga4 Te8]'
_cell_volume [473.4279]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.2500 1
Ga Ga1 4 0.0000 0.5000 0.2500 1
Te Te2 8 0.1754 0.3246 0.0000 1
]
|
0.21460257881189
|
Ricci_MP
|
NaGaTe2
|
15.1536
|
15.3876
|
15.4633
|
15.3537
|
mp-715553
|
0
|
363786787787407.75
|
477226484869890.2
|
537474131993832.25
|
528560954503418.3
|
data_[V4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.9380]
_cell_length_b [4.9496]
_cell_length_c [9.3574]
_cell_angle_alpha [90.0350]
_cell_angle_beta [92.4162]
_cell_angle_gamma [90.3755]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VO2]
_chemical_formula_sum '[V4 O8]'
_cell_volume [135.9509]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.2391 0.5771 0.3619 1
V V1 1 0.2438 0.9187 0.8599 1
V V2 1 0.7519 0.4182 0.6364 1
V V3 1 0.7626 0.0714 0.1332 1
O O4 1 0.2347 0.8949 0.2393 1
O O5 1 0.2383 0.6151 0.7382 1
O O6 1 0.2568 0.2891 0.5263 1
O O7 1 0.2661 0.2053 0.0218 1
O O8 1 0.7351 0.1178 0.7664 1
O O9 1 0.7411 0.7047 0.4771 1
O O10 1 0.7565 0.7950 0.9777 1
O O11 1 0.7740 0.3928 0.2619 1
]
|
0.7774972653398501
|
Ricci_MP
|
VO2
|
14.5608
|
14.6787
|
14.7304
|
14.7231
|
mp-558667
|
1
|
440570563844681.8
|
345444556364697.7
|
262009845657804.62
|
186518512923990.4
|
data_[S24N24Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.1759]
_cell_length_b [7.0072]
_cell_length_c [12.5160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [S3N3ClO2]
_chemical_formula_sum '[S24 N24 Cl8 O16]'
_cell_volume [1452.7429]
_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
[
S S0 8 0.0977 0.1865 0.7023 1
S S1 8 0.1580 0.0681 0.0812 1
S S2 8 0.1685 0.3309 0.5557 1
N N3 8 0.1123 0.3557 0.6323 1
N N4 8 0.1203 0.0190 0.1795 1
N N5 8 0.2059 0.1255 0.5720 1
Cl Cl6 8 0.0707 0.3658 0.3863 1
O O7 8 0.0900 0.1059 0.9716 1
O O8 8 0.2180 0.2132 0.1327 1
]
|
2.30519877800797
|
Ricci_MP
|
S3N3ClO2
|
14.644
|
14.5384
|
14.4183
|
14.2707
|
mp-625406
|
0
|
498410288877139.25
|
865313354458751.1
|
1089652707627520.0
|
1210277843297730.2
|
data_[La2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6168]
_cell_length_b [3.8322]
_cell_length_c [6.6647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(HO)3]
_chemical_formula_sum '[La2 H6 O6]'
_cell_volume [147.3304]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1636 0.7500 0.8300 1
H H1 2 0.2161 0.7500 0.3561 1
H H2 2 0.3601 0.2500 0.1985 1
H H3 2 0.3645 0.2500 0.6486 1
O O4 2 0.1052 0.7500 0.4127 1
O O5 2 0.1933 0.2500 0.0985 1
O O6 2 0.4142 0.2500 0.8125 1
]
|
3.75729346062108
|
Ricci_MP
|
La(HO)3
|
14.6976
|
14.9372
|
15.0373
|
15.0829
|
mp-686747
|
1
|
1146059197182847.8
|
1511855429750040.2
|
1732461758695184.8
|
1939508084288256.0
|
data_[K4Nb12Ag2P6O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.5166]
_cell_length_b [13.5539]
_cell_length_c [8.6433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K2Nb6Ag(PO8)3]
_chemical_formula_sum '[K4 Nb12 Ag2 P6 O48]'
_cell_volume [1123.2472]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1766 0.3466 0.2202 1
Nb Nb1 4 0.0931 0.0586 0.3514 1
Nb Nb2 4 0.1943 0.8425 0.1544 1
Nb Nb3 4 0.2453 0.6000 0.9615 1
Ag Ag4 2 0.0000 0.5035 0.5000 1
P P5 4 0.1168 0.6146 0.2684 1
P P6 2 0.0000 0.2702 0.5000 1
O O7 4 0.0402 0.5998 0.7681 1
O O8 4 0.0773 0.0755 0.8462 1
O O9 4 0.0808 0.2088 0.4208 1
O O10 4 0.1017 0.3386 0.6418 1
O O11 4 0.1446 0.9318 0.3121 1
O O12 4 0.1471 0.5634 0.1278 1
O O13 4 0.1500 0.7248 0.2829 1
O O14 4 0.1899 0.1225 0.2076 1
O O15 4 0.2029 0.5612 0.4396 1
O O16 4 0.2369 0.4472 0.9317 1
O O17 4 0.2408 0.7383 0.0223 1
O O18 2 0.0000 0.0258 0.5000 1
O O19 2 0.0000 0.8466 0.0000 1
]
|
1.79800579424143
|
Ricci_MP
|
K2Nb6Ag(PO8)3
|
15.0592
|
15.1795
|
15.2387
|
15.2877
|
mp-2137
|
1
|
466606782308140.0
|
1044755395823788.6
|
1646361591191460.8
|
2274316161757609.0
|
data_[Mg12Ni6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [5.1947]
_cell_length_b [5.1947]
_cell_length_c [13.1408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [Mg2Ni]
_chemical_formula_sum '[Mg12 Ni6]'
_cell_volume [307.0922]
_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
[
Mg Mg0 6 0.0000 0.5000 0.5510 1
Mg Mg1 6 0.1648 0.3295 0.0000 1
Ni Ni2 3 0.0000 0.0000 0.1667 1
Ni Ni3 3 0.0000 0.5000 0.1667 1
]
|
0.0
|
Ricci_MP
|
Mg2Ni
|
14.669
|
15.019
|
15.2165
|
15.3569
|
mp-973071
|
0
|
77505493220579.97
|
285559655719518.25
|
550941492403251.8
|
974098904420135.4
|
data_[Hg6As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2139]
_cell_length_b [4.2139]
_cell_length_c [10.5231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Hg3As]
_chemical_formula_sum '[Hg6 As2]'
_cell_volume [186.8596]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.5000 0.2500 1
Hg Hg1 2 0.0000 0.0000 0.5000 1
As As2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Hg3As
|
13.8893
|
14.4557
|
14.7411
|
14.9886
|
mp-619126
|
0
|
116621523460318.92
|
218533493092881.3
|
234856341394599.47
|
158095868386485.78
|
data_[Ba4Tl2Cu2Hg2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.9105]
_cell_length_b [3.9105]
_cell_length_c [24.0548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Ba2TlCuHgO5]
_chemical_formula_sum '[Ba4 Tl2 Cu2 Hg2 O10]'
_cell_volume [367.8540]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.4191 1
Ba Ba1 2 0.0000 0.0000 0.5849 1
Tl Tl2 2 0.0000 0.0000 0.2008 1
Cu Cu3 2 0.0000 0.0000 0.0060 1
Hg Hg4 2 0.0000 0.0000 0.7954 1
O O5 4 0.0000 0.5000 0.4983 1
O O6 2 0.0000 0.0000 0.1086 1
O O7 2 0.0000 0.0000 0.7106 1
O O8 2 0.0000 0.0000 0.8789 1
]
|
0.0
|
Ricci_MP
|
Ba2TlCuHgO5
|
14.0668
|
14.3395
|
14.3708
|
14.1989
|
mp-773280
|
1
|
496828993505260.3
|
849935091182271.6
|
1107895232786824.0
|
1265243405608478.8
|
data_[Ti2Mn10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0768]
_cell_length_b [8.8071]
_cell_length_c [9.7149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiMn5O12]
_chemical_formula_sum '[Ti2 Mn10 O24]'
_cell_volume [434.3753]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.0000 0.1667 0.5000 1
Mn Mn2 4 0.0000 0.3333 0.0000 1
Mn Mn3 2 0.0000 0.5000 0.5000 1
O O4 8 0.1666 0.3334 0.4017 1
O O5 8 0.1696 0.8303 0.1001 1
O O6 4 0.1604 0.5000 0.1001 1
O O7 4 0.1664 0.0000 0.4015 1
]
|
1.41809405848004
|
Ricci_MP
|
TiMn5O12
|
14.6962
|
14.9294
|
15.0445
|
15.1022
|
mp-672241
|
0
|
37302836822856.87
|
70550611810843.11
|
130381488937961.42
|
236336451567073.9
|
data_[Cs8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [10.4518]
_cell_length_b [10.4518]
_cell_length_c [8.5896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Cs]
_chemical_formula_sum '[Cs8]'
_cell_volume [938.3319]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0617 0.7541 0.5000 1
]
|
0.0
|
Ricci_MP
|
Cs
|
13.5717
|
13.8485
|
14.1152
|
14.3735
|
mp-510752
|
1
|
247776353010000.8
|
145304705169024.7
|
58163136885548.26
|
146929748737144.22
|
data_[Cu8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4615]
_cell_length_b [2.8300]
_cell_length_c [12.3315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuO]
_chemical_formula_sum '[Cu8 O8]'
_cell_volume [225.4988]
_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
[
Cu Cu0 4 0.1076 0.2500 0.7458 1
Cu Cu1 4 0.1512 0.2500 0.4015 1
O O2 4 0.0439 0.2500 0.6017 1
O O3 4 0.1582 0.2500 0.8907 1
]
|
0.03209582726287
|
Ricci_MP
|
CuO
|
14.3941
|
14.1623
|
13.7646
|
14.1671
|
mp-8075
|
0
|
813191621921669.4
|
813345138997073.6
|
806096177098754.0
|
823897554415675.4
|
data_[Na2Be8Sb2O14]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.4877]
_cell_length_b [5.4877]
_cell_length_c [8.9444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [NaBe4SbO7]
_chemical_formula_sum '[Na2 Be8 Sb2 O14]'
_cell_volume [233.2686]
_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 0.3333 0.6667 0.6252 1
Be Be1 6 0.1656 0.3312 0.3134 1
Be Be2 2 0.0000 0.0000 0.0608 1
Sb Sb3 2 0.3333 0.6667 0.0004 1
O O4 6 0.0102 0.5051 0.3710 1
O O5 6 0.1607 0.8393 0.1290 1
O O6 2 0.0000 0.0000 0.3754 1
]
|
3.38589888800787
|
Ricci_MP
|
NaBe4SbO7
|
14.9102
|
14.9103
|
14.9064
|
14.9159
|
mp-1775
|
1
|
118839358633536.5
|
363574520739922.5
|
674587354805776.9
|
1153835937218383.8
|
data_[Sn2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4189]
_cell_length_b [4.4189]
_cell_length_c [5.6644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SnAu]
_chemical_formula_sum '[Sn2 Au2]'
_cell_volume [95.7880]
_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
[
Sn Sn0 2 0.3333 0.6667 0.2500 1
Au Au1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SnAu
|
14.075
|
14.5606
|
14.829
|
15.0621
|
mp-600663
|
1
|
301867517436109.7
|
450685609788254.3
|
538877875414394.7
|
831487131209919.6
|
data_[Ce4Ga4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4060]
_cell_length_b [4.4980]
_cell_length_c [6.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeGaNi]
_chemical_formula_sum '[Ce4 Ga4 Ni4]'
_cell_volume [223.4510]
_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
[
Ce Ce0 4 0.0283 0.7500 0.8206 1
Ga Ga1 4 0.1834 0.7500 0.3958 1
Ni Ni2 4 0.1572 0.2500 0.5765 1
]
|
0.0
|
Ricci_MP
|
CeGaNi
|
14.4798
|
14.6539
|
14.7315
|
14.9199
|
mp-752579
|
0
|
1267961021744848.2
|
1314364077092899.0
|
1196621967882433.8
|
992639729883973.4
|
data_[Tm8Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3647]
_cell_length_b [3.6520]
_cell_length_c [11.1899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tm2TiO5]
_chemical_formula_sum '[Tm8 Ti4 O20]'
_cell_volume [423.5590]
_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 0.1149 0.2500 0.7241 1
Tm Tm1 4 0.1347 0.2500 0.0570 1
Ti Ti2 4 0.1760 0.2500 0.3805 1
O O3 4 0.0078 0.7500 0.1044 1
O O4 4 0.0080 0.2500 0.3421 1
O O5 4 0.2253 0.2500 0.5448 1
O O6 4 0.2412 0.7500 0.7274 1
O O7 4 0.2441 0.7500 0.3837 1
]
|
3.27649551919874
|
Ricci_MP
|
Tm2TiO5
|
15.1031
|
15.1187
|
15.078
|
14.9968
|
mp-28150
|
0
|
976425494496246.6
|
1295585910647705.2
|
1463424528247360.8
|
1577630498928949.2
|
data_[Ba2Nb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.0104]
_cell_length_b [6.1409]
_cell_length_c [10.6762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaNb2O6]
_chemical_formula_sum '[Ba2 Nb4 O12]'
_cell_volume [262.9269]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.4670 0.0449 0.3498 1
O O2 4 0.0021 0.5852 0.1503 1
O O3 4 0.4965 0.6992 0.9628 1
O O4 4 0.4978 0.6169 0.6972 1
]
|
2.61449697265266
|
Ricci_MP
|
BaNb2O6
|
14.9896
|
15.1125
|
15.1654
|
15.198
|
mp-647900
|
1
|
116579426713292.31
|
183585512414001.6
|
199561746303334.72
|
196925889877201.6
|
data_[Tl16As48Pb16S96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [15.6933]
_cell_length_b [48.3568]
_cell_length_c [6.0212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [TlAs3PbS6]
_chemical_formula_sum '[Tl16 As48 Pb16 S96]'
_cell_volume [4569.3723]
_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
[
Tl Tl0 16 0.0459 0.2191 0.1912 1
As As1 16 0.0114 0.0339 0.3694 1
As As2 16 0.0530 0.1670 0.7627 1
As As3 16 0.0971 0.0762 0.8000 1
Pb Pb4 16 0.0243 0.1223 0.2558 1
S S5 16 0.0019 0.4594 0.2420 1
S S6 16 0.0294 0.3709 0.1998 1
S S7 16 0.0433 0.2973 0.1709 1
S S8 16 0.1055 0.4956 0.8631 1
S S9 16 0.1087 0.3309 0.6963 1
S S10 16 0.1152 0.4182 0.7043 1
]
|
0.0
|
Ricci_MP
|
TlAs3PbS6
|
14.0666
|
14.2638
|
14.3001
|
14.2943
|
mp-571336
|
1
|
330308344502949.06
|
60742243559700.65
|
10145821300105.922
|
29411404770056.074
|
data_[La16Pb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.9245]
_cell_length_b [9.9245]
_cell_length_c [9.9245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [La4Pb3]
_chemical_formula_sum '[La16 Pb12]'
_cell_volume [977.5348]
_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 16 0.0713 0.0713 0.0713 1
Pb Pb1 12 0.0000 0.2500 0.3750 1
]
|
0.0
|
Ricci_MP
|
La4Pb3
|
14.5189
|
13.7835
|
13.0063
|
13.4685
|
mp-622268
|
1
|
109200684558424.8
|
324141025848609.6
|
593171310133807.4
|
1029449902485304.0
|
data_[Ba8Zn4Ag8Se8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.0463]
_cell_length_b [6.1595]
_cell_length_c [6.1821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2ZnAg2(SeO)2]
_chemical_formula_sum '[Ba8 Zn4 Ag8 Se8 O8]'
_cell_volume [763.3303]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0885 0.0000 0.5000 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
Ag Ag2 8 0.2500 0.2480 0.2500 1
Se Se3 8 0.1634 0.0000 0.0000 1
O O4 8 0.0000 0.2133 0.2166 1
]
|
1.05400574243324
|
Ricci_MP
|
Ba2ZnAg2(SeO)2
|
14.0382
|
14.5107
|
14.7732
|
15.0126
|
mp-14782
|
0
|
243488583919084.6
|
508192769973051.0
|
654267131736096.6
|
703384701968782.5
|
data_[Na12Mn2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.0927]
_cell_length_b [10.0927]
_cell_length_c [7.7606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na6MnTe4]
_chemical_formula_sum '[Na12 Mn2 Te8]'
_cell_volume [684.6098]
_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 6 0.0554 0.5277 0.8719 1
Na Na1 6 0.1501 0.3003 0.5423 1
Mn Mn2 2 0.3333 0.6667 0.2519 1
Te Te3 6 0.1852 0.3704 0.1424 1
Te Te4 2 0.3333 0.6667 0.6051 1
]
|
1.34089536246922
|
Ricci_MP
|
Na6MnTe4
|
14.3865
|
14.706
|
14.8158
|
14.8472
|
mp-4697
|
0
|
873107948776682.5
|
322528127551144.4
|
41331316587011.45
|
166528954429287.3
|
data_[Zn8Cr16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.6045]
_cell_length_b [10.6045]
_cell_length_c [10.6045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn(CrSe2)2]
_chemical_formula_sum '[Zn8 Cr16 Se32]'
_cell_volume [1192.5247]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
Se Se2 32 0.1145 0.1145 0.3855 1
]
|
0.04729338514868
|
Ricci_MP
|
Zn(CrSe2)2
|
14.9411
|
14.5086
|
13.6163
|
14.2215
|
mp-9289
|
1
|
169217693071235.8
|
117687678661579.56
|
446276692490198.8
|
1050114705785457.2
|
data_[Zr2Sn2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1100]
_cell_length_b [4.1100]
_cell_length_c [8.8070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ZrSnTe]
_chemical_formula_sum '[Zr2 Sn2 Te2]'
_cell_volume [148.7666]
_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
[
Zr Zr0 2 0.0000 0.5000 0.7361 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.5000 0.3809 1
]
|
0.0
|
Ricci_MP
|
ZrSnTe
|
14.2284
|
14.0707
|
14.6496
|
15.0212
|
mp-770517
|
0
|
248035557241925.1
|
262734961173808.0
|
265659750036894.25
|
258125756077657.5
|
data_[Li36Al4Ni8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.8270]
_cell_length_b [6.3703]
_cell_length_c [7.5100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li9Al(NiO4)2]
_chemical_formula_sum '[Li36 Al4 Ni8 O32]'
_cell_volume [757.1807]
_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 0.0695 0.5193 0.9635 1
Li Li1 8 0.1194 0.5070 0.3985 1
Li Li2 8 0.2119 0.0079 0.9493 1
Li Li3 4 0.1388 0.2500 0.1606 1
Li Li4 4 0.1610 0.7500 0.1707 1
Li Li5 4 0.1937 0.2500 0.6953 1
Al Al6 4 0.0055 0.7500 0.6588 1
Ni Ni7 4 0.0314 0.2500 0.7333 1
Ni Ni8 4 0.2000 0.7500 0.7020 1
O O9 8 0.0223 0.0257 0.2108 1
O O10 8 0.2210 0.0059 0.2240 1
O O11 4 0.0827 0.2500 0.4968 1
O O12 4 0.1018 0.7500 0.5390 1
O O13 4 0.1290 0.2500 0.9075 1
O O14 4 0.1427 0.7500 0.9306 1
]
|
2.8290043116210404
|
Ricci_MP
|
Li9Al(NiO4)2
|
14.3945
|
14.4195
|
14.4243
|
14.4118
|
mp-554465
|
0
|
36161182082167.31
|
92129792720552.1
|
174633020508931.5
|
312694727684204.6
|
data_[Rb1Fe1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2207]
_cell_length_b [4.2207]
_cell_length_c [4.2207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbFeF3]
_chemical_formula_sum '[Rb1 Fe1 F3]'
_cell_volume [75.1886]
_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 0.0000 1
Fe Fe1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
RbFeF3
|
13.5582
|
13.9644
|
14.2421
|
14.4951
|
mp-17623
|
1
|
37314664787286.84
|
69418176570655.94
|
113356042103514.44
|
284735538876138.5
|
data_[Sm4Co36Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [9.6975]
_cell_length_b [9.6975]
_cell_length_c [6.2997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [SmCo9Si2]
_chemical_formula_sum '[Sm4 Co36 Si8]'
_cell_volume [592.4355]
_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
[
Sm Sm0 4 0.0000 0.0000 0.5000 1
Co Co1 32 0.1239 0.2059 0.8100 1
Co Co2 4 0.0000 0.0000 0.0000 1
Si Si3 8 0.0000 0.2500 0.1250 1
]
|
0.0
|
Ricci_MP
|
SmCo9Si2
|
13.5719
|
13.8415
|
14.0544
|
14.4544
|
mp-769709
|
1
|
145968715728968.2
|
324180081322838.6
|
534274823062980.94
|
815683791564173.6
|
data_[Mn8In4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9100]
_cell_length_b [10.0216]
_cell_length_c [10.2729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mn2InO5]
_chemical_formula_sum '[Mn8 In4 O20]'
_cell_volume [402.5391]
_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 0.0000 0.1379 0.0576 1
In In1 4 0.0000 0.1957 0.7500 1
O O2 8 0.0000 0.0471 0.6081 1
O O3 8 0.0000 0.3105 0.5536 1
O O4 4 0.0000 0.2112 0.2500 1
]
|
0.0
|
Ricci_MP
|
Mn2InO5
|
14.1643
|
14.5108
|
14.7278
|
14.9115
|
mp-33723
|
0
|
997266537841505.4
|
1749719579699219.0
|
2322252426782397.0
|
2850964807794542.0
|
data_[Bi1Te1Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3579]
_cell_length_b [4.3579]
_cell_length_c [6.9143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BiTeBr]
_chemical_formula_sum '[Bi1 Te1 Br1]'
_cell_volume [113.7196]
_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
[
Bi Bi0 1 0.0000 0.0000 0.0052 1
Te Te1 1 0.3333 0.6667 0.2570 1
Br Br2 1 0.6667 0.3333 0.7377 1
]
|
1.23459409142013
|
Ricci_MP
|
BiTeBr
|
14.9988
|
15.243
|
15.3659
|
15.455
|
mp-566228
|
0
|
2162822264245.407
|
2215433183531.67
|
1789961391010.9016
|
1159727576895.8445
|
data_[Rb6Mo3I18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.7598]
_cell_length_b [11.7598]
_cell_length_c [11.7754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Rb2Mo(IO3)6]
_chemical_formula_sum '[Rb6 Mo3 I18 O54]'
_cell_volume [1410.2717]
_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 6 0.0000 0.0000 0.1687 1
Mo Mo1 3 0.0000 0.0000 0.5000 1
I I2 18 0.0187 0.6090 0.2773 1
O O3 18 0.0441 0.4704 0.8599 1
O O4 18 0.0649 0.5286 0.6252 1
O O5 18 0.0715 0.9113 0.6065 1
]
|
0.0
|
Ricci_MP
|
Rb2Mo(IO3)6
|
12.335
|
12.3455
|
12.2528
|
12.0644
|
mp-557311
|
0
|
495626643392063.3
|
485351934749530.0
|
442241536677777.8
|
371924221690254.5
|
data_[Sr16Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.4768]
_cell_length_b [5.9523]
_cell_length_c [10.0493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sr2GeO4]
_chemical_formula_sum '[Sr16 Ge8 O32]'
_cell_volume [865.9469]
_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 4 0.0432 0.7782 0.0690 1
Sr Sr1 4 0.1205 0.7936 0.7025 1
Sr Sr2 4 0.1287 0.2716 0.2974 1
Sr Sr3 4 0.2037 0.2892 0.9282 1
Ge Ge4 4 0.0211 0.7283 0.4155 1
Ge Ge5 4 0.2360 0.2795 0.5842 1
O O6 4 0.0050 0.9543 0.3035 1
O O7 4 0.0290 0.5228 0.8477 1
O O8 4 0.0425 0.2121 0.0645 1
O O9 4 0.1235 0.1813 0.5502 1
O O10 4 0.1368 0.6714 0.4559 1
O O11 4 0.2015 0.8572 0.9359 1
O O12 4 0.2038 0.5314 0.1381 1
O O13 4 0.2472 0.4898 0.7090 1
]
|
3.565997588115076
|
Ricci_MP
|
Sr2GeO4
|
14.6952
|
14.6861
|
14.6457
|
14.5705
|
mp-31062
|
0
|
278592429154157.4
|
233782488898653.2
|
205223753479277.12
|
176547719333625.34
|
data_[Y4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0981]
_cell_length_b [9.8022]
_cell_length_c [11.1484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y(PO3)3]
_chemical_formula_sum '[Y4 P12 O36]'
_cell_volume [775.1596]
_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 2 0.1893 0.2500 0.0195 1
Y Y1 2 0.3255 0.2500 0.5373 1
P P2 4 0.1726 0.0337 0.2842 1
P P3 4 0.2327 0.0104 0.7681 1
P P4 2 0.1857 0.7500 0.3739 1
P P5 2 0.3206 0.7500 0.8961 1
O O6 4 0.0503 0.5500 0.6955 1
O O7 4 0.1739 0.0851 0.8784 1
O O8 4 0.2041 0.6281 0.2778 1
O O9 4 0.2190 0.0892 0.1638 1
O O10 4 0.2695 0.0919 0.3943 1
O O11 4 0.3465 0.6252 0.8035 1
O O12 4 0.3482 0.0854 0.6797 1
O O13 2 0.0073 0.2500 0.5756 1
O O14 2 0.1263 0.7500 0.9448 1
O O15 2 0.3543 0.7500 0.4595 1
O O16 2 0.4889 0.7500 0.9813 1
]
|
5.761098950995691
|
Ricci_MP
|
Y(PO3)3
|
14.445
|
14.3688
|
14.3122
|
14.2469
|
mp-753983
|
1
|
49762731937195.72
|
150766618067175.2
|
296490493461266.4
|
583041130001954.6
|
data_[In16Hg8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.4267]
_cell_length_b [9.4267]
_cell_length_c [9.4267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [In2HgO4]
_chemical_formula_sum '[In16 Hg8 O32]'
_cell_volume [837.6780]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 16 0.1250 0.1250 0.6250 1
Hg Hg1 8 0.0000 0.0000 0.0000 1
O O2 32 0.1094 0.1094 0.3906 1
]
|
0.14800271681454
|
Ricci_MP
|
In2HgO4
|
13.6969
|
14.1783
|
14.472
|
14.7657
|
mp-559252
|
0
|
764401067380355.0
|
807752739776180.6
|
764546546744292.5
|
685873332724686.5
|
data_[Na4I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5662]
_cell_length_b [7.4213]
_cell_length_c [8.6000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaIO3]
_chemical_formula_sum '[Na4 I4 O12]'
_cell_volume [355.2514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0029 0.5139 0.9961 1
I I1 4 0.0248 0.9957 0.7516 1
O O2 4 0.0990 0.8464 0.9136 1
O O3 4 0.1115 0.8590 0.5842 1
O O4 4 0.1970 0.4772 0.7464 1
]
|
3.34199332014976
|
Ricci_MP
|
NaIO3
|
14.8833
|
14.9073
|
14.8834
|
14.8362
|
mp-8695
|
0
|
200259509093082.0
|
195075020156233.72
|
271905176792888.6
|
339651170957049.7
|
data_[Mn6P6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.4123]
_cell_length_b [6.4123]
_cell_length_c [22.4946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MnPSe3]
_chemical_formula_sum '[Mn6 P6 Se18]'
_cell_volume [801.0197]
_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
[
Mn Mn0 6 0.0000 0.0000 0.1670 1
P P1 6 0.0000 0.0000 0.4502 1
Se Se2 18 0.0001 0.3324 0.9093 1
]
|
0.01919763131323
|
Ricci_MP
|
MnPSe3
|
14.3016
|
14.2902
|
14.4344
|
14.531
|
mp-764179
|
0
|
536374938974877.5
|
493698566651825.7
|
439735651032483.0
|
368302303817710.3
|
data_[Li6V2O6F4]
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 [P1]
_cell_length_a [5.0299]
_cell_length_b [5.1737]
_cell_length_c [7.7249]
_cell_angle_alpha [71.1892]
_cell_angle_beta [71.1726]
_cell_angle_gamma [78.3532]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3VO3F2]
_chemical_formula_sum '[Li6 V2 O6 F4]'
_cell_volume [179.0333]
_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 0.4708 0.2166 0.1001 1
Li Li1 1 0.4835 0.4291 0.7034 1
Li Li2 1 0.4953 0.5888 0.3049 1
Li Li3 1 0.5402 0.7894 0.9006 1
Li Li4 1 0.5453 0.9868 0.5106 1
Li Li5 1 0.9927 0.2884 0.3985 1
V V6 1 0.0239 0.1318 0.7739 1
V V7 1 0.9866 0.8386 0.1918 1
O O8 1 0.1938 0.1210 0.9579 1
O O9 1 0.2404 0.3253 0.5766 1
O O10 1 0.2440 0.5722 0.1547 1
O O11 1 0.7669 0.8636 0.0488 1
O O12 1 0.7669 0.6760 0.4131 1
O O13 1 0.7810 0.0648 0.6786 1
F F14 1 0.2281 0.9675 0.3169 1
F F15 1 0.2818 0.7908 0.7396 1
F F16 1 0.7248 0.2243 0.2698 1
F F17 1 0.7315 0.4237 0.8553 1
]
|
2.60010215059072
|
Ricci_MP
|
Li3VO3F2
|
14.7295
|
14.6935
|
14.6432
|
14.5662
|
mp-609092
|
1
|
666392424335498.2
|
872099695406055.0
|
881230780868969.9
|
596621336610680.8
|
data_[Mn4Ag4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6341]
_cell_length_b [8.4093]
_cell_length_c [8.9213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnAgO4]
_chemical_formula_sum '[Mn4 Ag4 O16]'
_cell_volume [339.2533]
_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
[
Mn Mn0 4 0.4032 0.1877 0.6605 1
Ag Ag1 4 0.0857 0.5330 0.3349 1
O O2 4 0.2063 0.1483 0.0932 1
O O3 4 0.2374 0.0576 0.4928 1
O O4 4 0.2692 0.7238 0.7840 1
O O5 4 0.4368 0.1174 0.8441 1
]
|
0.71220354976778
|
Ricci_MP
|
MnAgO4
|
14.8237
|
14.9406
|
14.9451
|
14.7757
|
mp-504891
|
1
|
439161808495262.8
|
523400870096999.2
|
561198931938718.9
|
500675896076859.75
|
data_[La6Mn2Ga2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.2650]
_cell_length_b [10.2650]
_cell_length_c [6.0747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3MnGaS7]
_chemical_formula_sum '[La6 Mn2 Ga2 S14]'
_cell_volume [554.3385]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.1393 0.3743 0.0006 1
Mn Mn1 2 0.0000 0.0000 0.2271 1
Ga Ga2 2 0.3333 0.6667 0.5812 1
S S3 6 0.0885 0.2347 0.4654 1
S S4 6 0.0987 0.5816 0.7314 1
S S5 2 0.3333 0.6667 0.2102 1
]
|
0.45040282565072
|
Ricci_MP
|
La3MnGaS7
|
14.6426
|
14.7188
|
14.7491
|
14.6996
|
mp-560265
|
0
|
163825216226275.9
|
136667374366433.6
|
122398066064393.38
|
112812357199614.58
|
data_[Ca18C18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_522]
_cell_length_a [7.2833]
_cell_length_b [7.2833]
_cell_length_c [25.5678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [179]
_chemical_formula_structural [CaCO3]
_chemical_formula_sum '[Ca18 C18 O54]'
_cell_volume [1174.5910]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0094 0.0188 0.7500 1
Ca Ca1 6 0.3064 0.6128 0.7500 1
Ca Ca2 6 0.3241 0.6620 0.9167 1
C C3 12 0.0498 0.3722 0.4949 1
C C4 6 0.0000 0.3091 0.1667 1
O O5 12 0.0088 0.4001 0.2112 1
O O6 12 0.0341 0.3262 0.8835 1
O O7 12 0.0390 0.3184 0.7948 1
O O8 12 0.2275 0.5502 0.4968 1
O O9 6 0.0000 0.1307 0.1667 1
]
|
4.94380503676059
|
Ricci_MP
|
CaCO3
|
14.2144
|
14.1357
|
14.0878
|
14.0524
|
mp-556841
|
0
|
344690482016064.9
|
518894106099979.8
|
645550477948022.2
|
752923823968821.6
|
data_[La12Tm12S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.4841]
_cell_length_b [3.9998]
_cell_length_c [21.4322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaTmS3]
_chemical_formula_sum '[La12 Tm12 S36]'
_cell_volume [1413.0835]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1591 0.2500 0.2454 1
La La1 4 0.1700 0.7500 0.5871 1
La La2 4 0.1939 0.2500 0.9208 1
Tm Tm3 4 0.0568 0.7500 0.0690 1
Tm Tm4 4 0.0659 0.2500 0.4203 1
Tm Tm5 4 0.0950 0.2500 0.7496 1
S S6 4 0.0364 0.7500 0.6822 1
S S7 4 0.0426 0.2500 0.5521 1
S S8 4 0.0512 0.7500 0.1931 1
S S9 4 0.0592 0.7500 0.9421 1
S S10 4 0.1458 0.7500 0.3515 1
S S11 4 0.1586 0.2500 0.0631 1
S S12 4 0.1761 0.7500 0.8151 1
S S13 4 0.2086 0.2500 0.4826 1
S S14 4 0.2301 0.2500 0.6785 1
]
|
0.8731044625319602
|
Ricci_MP
|
LaTmS3
|
14.5374
|
14.7151
|
14.8099
|
14.8768
|
mp-765915
|
1
|
99448555758258.2
|
77377324151820.58
|
63415991672598.78
|
50159869619025.5
|
data_[Li2Fe2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1147]
_cell_length_b [7.8583]
_cell_length_c [8.8889]
_cell_angle_alpha [65.2834]
_cell_angle_beta [89.5348]
_cell_angle_gamma [89.2404]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe(SiO3)2]
_chemical_formula_sum '[Li2 Fe2 Si4 O12]'
_cell_volume [324.5093]
_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 0.1361 0.0907 0.7140 1
Li Li1 1 0.6372 0.8701 0.3010 1
Fe Fe2 1 0.1272 0.0639 0.3777 1
Fe Fe3 1 0.6470 0.0912 0.8974 1
Si Si4 1 0.1467 0.8948 0.1056 1
Si Si5 1 0.1844 0.4972 0.0960 1
Si Si6 1 0.6277 0.9276 0.6203 1
Si Si7 1 0.6874 0.5109 0.8861 1
O O8 1 0.0857 0.3178 0.2575 1
O O9 1 0.2084 0.6767 0.1438 1
O O10 1 0.2742 0.9308 0.2592 1
O O11 1 0.2836 0.0338 0.9284 1
O O12 1 0.3371 0.0253 0.5657 1
O O13 1 0.4754 0.4560 0.0385 1
O O14 1 0.5884 0.7037 0.7329 1
O O15 1 0.7072 0.3434 0.8245 1
O O16 1 0.7772 0.0275 0.7249 1
O O17 1 0.7944 0.9525 0.4537 1
O O18 1 0.8300 0.9379 0.0969 1
O O19 1 0.9764 0.5491 0.9434 1
]
|
3.05809695233838
|
Ricci_MP
|
LiFe(SiO3)2
|
13.9976
|
13.8886
|
13.8022
|
13.7004
|
mp-631519
|
0
|
2870247430091728.5
|
3665014308484473.0
|
3910739952101757.5
|
3319062089263225.0
|
data_[Tl4B4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1580]
_cell_length_b [7.1580]
_cell_length_c [7.1580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TlBCl2]
_chemical_formula_sum '[Tl4 B4 Cl8]'
_cell_volume [366.7471]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2500 0.2500 0.2500 1
B B1 4 0.0000 0.0000 0.5000 1
Cl Cl2 4 0.0000 0.0000 0.0000 1
Cl Cl3 4 0.2500 0.2500 0.7500 1
]
|
0.83390646408163
|
Ricci_MP
|
TlBCl2
|
15.4579
|
15.5641
|
15.5923
|
15.521
|
mp-755757
|
1
|
367180395456255.9
|
781046790850870.6
|
1157311460145693.2
|
1574355897531540.2
|
data_[Li4Sn2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1330]
_cell_length_b [6.7242]
_cell_length_c [8.2176]
_cell_angle_alpha [71.5573]
_cell_angle_beta [89.8327]
_cell_angle_gamma [89.4096]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Sn(BO3)2]
_chemical_formula_sum '[Li4 Sn2 B4 O12]'
_cell_volume [269.0523]
_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 0.1821 0.0747 0.1019 1
Li Li1 2 0.3691 0.2149 0.4031 1
Sn Sn2 2 0.1210 0.4237 0.7486 1
B B3 2 0.1439 0.8136 0.4496 1
B B4 2 0.3285 0.6563 0.1135 1
O O5 2 0.1022 0.2674 0.5793 1
O O6 2 0.1244 0.7972 0.0528 1
O O7 2 0.2445 0.4625 0.2216 1
O O8 2 0.2553 0.9822 0.3420 1
O O9 2 0.2720 0.6980 0.6042 1
O O10 2 0.4112 0.2951 0.9181 1
]
|
2.36359440777153
|
Ricci_MP
|
Li2Sn(BO3)2
|
14.5649
|
14.8927
|
15.0635
|
15.1971
|
mp-568744
|
1
|
737463581221875.6
|
810724722853546.4
|
1081684562770313.6
|
1318707237002889.0
|
data_[Ba8Cd12Bi16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.1121]
_cell_length_b [17.7697]
_cell_length_c [9.4325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2Cd3Bi4]
_chemical_formula_sum '[Ba8 Cd12 Bi16]'
_cell_volume [1192.0831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.1164 0.5775 1
Cd Cd1 8 0.2500 0.2216 0.2500 1
Cd Cd2 4 0.0000 0.0000 0.0000 1
Bi Bi3 8 0.0000 0.1853 0.9487 1
Bi Bi4 8 0.2500 0.0526 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ba2Cd3Bi4
|
14.8677
|
14.9089
|
15.0341
|
15.1201
|
mp-642845
|
1
|
1288406964423940.8
|
1881442592428503.2
|
2127560739468219.2
|
2187175580634200.8
|
data_[Rb6H10Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.8528]
_cell_length_b [7.8528]
_cell_length_c [6.0362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Rb3H5Pt]
_chemical_formula_sum '[Rb6 H10 Pt2]'
_cell_volume [372.2303]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1837 0.6836 0.5000 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
H H2 8 0.1079 0.3921 0.1917 1
H H3 2 0.0000 0.0000 0.5000 1
Pt Pt4 2 0.0000 0.5000 0.0000 1
]
|
2.7538056523239303
|
Ricci_MP
|
Rb3H5Pt
|
15.1101
|
15.2745
|
15.3279
|
15.3399
|
mp-672945
|
1
|
330041607296065.2
|
553736856323477.94
|
564372370540899.9
|
481979637923624.0
|
data_[Bi4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2397]
_cell_length_b [8.6723]
_cell_length_c [13.4280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiP2O7]
_chemical_formula_sum '[Bi4 P8 O28]'
_cell_volume [564.2316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.4194 0.2002 0.7283 1
P P1 4 0.1055 0.5383 0.3352 1
P P2 4 0.2935 0.7128 0.9792 1
O O3 4 0.0358 0.6275 0.9036 1
O O4 4 0.1647 0.1340 0.8385 1
O O5 4 0.2122 0.0665 0.2051 1
O O6 4 0.2318 0.6027 0.4580 1
O O7 4 0.2431 0.6248 0.2707 1
O O8 4 0.3529 0.6880 0.0976 1
O O9 4 0.4607 0.1694 0.5511 1
]
|
0.0
|
Ricci_MP
|
BiP2O7
|
14.5186
|
14.7433
|
14.7516
|
14.683
|
mp-22043
|
0
|
28522302469885.48
|
214428576054520.1
|
366245759844768.9
|
421423045338179.1
|
data_[Tl1Cd1N3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [6.0101]
_cell_length_b [6.0101]
_cell_length_c [6.0101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [TlCd(NO2)3]
_chemical_formula_sum '[Tl1 Cd1 N3 O6]'
_cell_volume [217.0894]
_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
[
Tl Tl0 1 0.0000 0.0000 0.0000 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
N N2 3 0.0000 0.5000 0.5000 1
O O3 6 0.0000 0.2939 0.5000 1
]
|
0.0
|
Ricci_MP
|
TlCd(NO2)3
|
13.4552
|
14.3313
|
14.5638
|
14.6247
|
mp-5918
|
0
|
160108539406599.22
|
322793529569443.6
|
531790752693834.56
|
833994839001857.6
|
data_[Hf4Ni2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1776]
_cell_length_b [3.5929]
_cell_length_c [7.4269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Hf2NiP]
_chemical_formula_sum '[Hf4 Ni2 P2]'
_cell_volume [130.1456]
_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 2 0.2211 0.2500 0.4284 1
Hf Hf1 2 0.2841 0.7500 0.0744 1
Ni Ni2 2 0.3561 0.7500 0.7082 1
P P3 2 0.1396 0.2500 0.7903 1
]
|
0.0
|
Ricci_MP
|
Hf2NiP
|
14.2044
|
14.5089
|
14.7257
|
14.9212
|
mp-752856
|
1
|
73965559302064.73
|
62106053602599.49
|
50018321466493.84
|
12435897118486.64
|
data_[Li20Fe8S18]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [11.7487]
_cell_length_b [11.7487]
_cell_length_c [5.7195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li10Fe4S9]
_chemical_formula_sum '[Li20 Fe8 S18]'
_cell_volume [789.4765]
_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 16 0.1498 0.3165 0.2151 1
Li Li1 4 0.0000 0.5000 0.1751 1
Fe Fe2 8 0.0000 0.1532 0.7315 1
S S3 8 0.0000 0.3336 0.9276 1
S S4 8 0.1645 0.1645 0.5000 1
S S5 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Li10Fe4S9
|
13.869
|
13.7931
|
13.6991
|
13.0947
|
mp-761164
|
1
|
171338770544288.34
|
74862313213087.39
|
34662187532812.73
|
14440732634379.234
|
data_[Li8Nb8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8875]
_cell_length_b [15.4101]
_cell_length_c [5.2802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiNbF5]
_chemical_formula_sum '[Li8 Nb8 F40]'
_cell_volume [791.3135]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1702 0.3119 0.5713 1
Nb Nb1 4 0.0000 0.1923 0.0000 1
Nb Nb2 4 0.2480 0.5000 0.2467 1
F F3 8 0.1085 0.2852 0.8690 1
F F4 8 0.1192 0.0974 0.8760 1
F F5 8 0.1340 0.4070 0.3599 1
F F6 8 0.1349 0.2065 0.3470 1
F F7 4 0.1285 0.0000 0.4280 1
F F8 4 0.1545 0.5000 0.8971 1
]
|
0.06239570319098
|
Ricci_MP
|
LiNbF5
|
14.2339
|
13.8743
|
13.5399
|
13.1596
|
mp-29752
|
0
|
120074174136285.48
|
226669891997019.75
|
404962008091778.8
|
1159826565541245.0
|
data_[Ni8Ge8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.4215]
_cell_length_b [7.7727]
_cell_length_c [7.9121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [NiGePt2]
_chemical_formula_sum '[Ni8 Ge8 Pt16]'
_cell_volume [456.4095]
_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
[
Ni Ni0 8 0.0000 0.2014 0.0000 1
Ge Ge1 8 0.0000 0.0000 0.2326 1
Pt Pt2 8 0.1980 0.0000 0.5000 1
Pt Pt3 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiGePt2
|
14.0794
|
14.3554
|
14.6074
|
15.0644
|
mp-11918
|
0
|
1183024484195235.2
|
1938741699200883.2
|
2485104579291465.0
|
3082205057241297.0
|
data_[Ca4Be8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.5576]
_cell_length_b [5.5576]
_cell_length_c [6.9134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca(BeN)2]
_chemical_formula_sum '[Ca4 Be8 N8]'
_cell_volume [213.5332]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.2500 1
Be Be1 8 0.1263 0.6263 0.5000 1
N N2 8 0.1694 0.3306 0.5000 1
]
|
2.41209869950198
|
Ricci_MP
|
Ca(BeN)2
|
15.073
|
15.2875
|
15.3953
|
15.4889
|
mp-765791
|
1
|
125750864119596.69
|
144864201841004.53
|
149207578429877.16
|
139604613677624.95
|
data_[Li2V3O4F4]
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 [Pm]
_cell_length_a [5.0099]
_cell_length_b [3.0566]
_cell_length_c [9.7871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li2V3(OF)4]
_chemical_formula_sum '[Li2 V3 O4 F4]'
_cell_volume [149.7825]
_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 0.0643 0.0000 0.5408 1
Li Li1 1 0.9678 0.5000 0.1415 1
V V2 1 0.0302 0.0000 0.8573 1
V V3 1 0.4687 0.0000 0.3691 1
V V4 1 0.5293 0.5000 0.6457 1
O O5 1 0.2912 0.5000 0.4761 1
O O6 1 0.3093 0.0000 0.7128 1
O O7 1 0.6928 0.0000 0.5407 1
O O8 1 0.8143 0.5000 0.7682 1
F F9 1 0.1697 0.0000 0.2389 1
F F10 1 0.2288 0.5000 0.9487 1
F F11 1 0.6640 0.5000 0.2786 1
F F12 1 0.8324 0.0000 0.0234 1
]
|
1.22079791980311
|
Ricci_MP
|
Li2V3(OF)4
|
14.0995
|
14.161
|
14.1738
|
14.1449
|
mp-778022
|
1
|
289879038884110.75
|
671875793427849.6
|
1084121481815508.0
|
1656131147530115.2
|
data_[Na6V2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9003]
_cell_length_b [6.0212]
_cell_length_c [6.4806]
_cell_angle_alpha [63.8374]
_cell_angle_beta [89.2542]
_cell_angle_gamma [87.4427]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3VO3]
_chemical_formula_sum '[Na6 V2 O6]'
_cell_volume [206.4333]
_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 0.0654 0.7611 0.4492 1
Na Na1 2 0.1375 0.7770 0.9841 1
Na Na2 2 0.4295 0.2677 0.7474 1
V V3 2 0.3727 0.1890 0.3101 1
O O4 2 0.2387 0.1055 0.0956 1
O O5 2 0.2553 0.4724 0.3418 1
O O6 2 0.3056 0.9253 0.6300 1
]
|
0.40410265601293
|
Ricci_MP
|
Na3VO3
|
14.4622
|
14.8273
|
15.0351
|
15.2191
|
mp-775988
|
0
|
332332369452412.0
|
379579289805579.2
|
407898164480106.9
|
408830748529900.7
|
data_[Mn6Nb3Fe9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
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 [R3]
_cell_length_a [8.7006]
_cell_length_b [8.7006]
_cell_length_c [21.3309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn2NbFe3(PO4)6]
_chemical_formula_sum '[Mn6 Nb3 Fe9 P18 O72]'
_cell_volume [1398.4152]
_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 0.4994 1
Mn Mn1 3 0.0000 0.0000 0.9953 1
Nb Nb2 3 0.0000 0.0000 0.1440 1
Fe Fe3 3 0.0000 0.0000 0.3555 1
Fe Fe4 3 0.0000 0.0000 0.6450 1
Fe Fe5 3 0.0000 0.0000 0.8530 1
P P6 9 0.0004 0.2971 0.2525 1
P P7 9 0.0454 0.6716 0.4163 1
O O8 9 0.0020 0.8049 0.6896 1
O O9 9 0.0024 0.1967 0.3102 1
O O10 9 0.0036 0.8063 0.8096 1
O O11 9 0.0187 0.1843 0.9210 1
O O12 9 0.0188 0.8345 0.4215 1
O O13 9 0.1468 0.4753 0.8590 1
O O14 9 0.1654 0.6828 0.7461 1
O O15 9 0.1687 0.4802 0.2435 1
]
|
2.2994979930893003
|
Ricci_MP
|
Mn2NbFe3(PO4)6
|
14.5216
|
14.5793
|
14.6106
|
14.6115
|
mp-757747
|
1
|
816353249641391.6
|
1220535290915315.0
|
1382944553928525.2
|
1391867297996451.2
|
data_[Li4Sn16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Pnma]
_cell_length_a [7.3162]
_cell_length_b [15.9001]
_cell_length_c [10.6942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiSn4(PO4)3]
_chemical_formula_sum '[Li4 Sn16 P12 O48]'
_cell_volume [1244.0359]
_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 0.0163 0.7500 0.7355 1
Sn Sn1 8 0.1380 0.0995 0.4319 1
Sn Sn2 8 0.1611 0.1055 0.8456 1
P P3 8 0.1452 0.0887 0.1372 1
P P4 4 0.0265 0.7500 0.4026 1
O O5 8 0.0052 0.1175 0.0359 1
O O6 8 0.0478 0.1676 0.6569 1
O O7 8 0.0876 0.0070 0.2054 1
O O8 8 0.1619 0.1593 0.2403 1
O O9 8 0.1683 0.5784 0.5677 1
O O10 4 0.0407 0.2500 0.4565 1
O O11 4 0.2391 0.7500 0.3923 1
]
|
2.80450046045511
|
Ricci_MP
|
LiSn4(PO4)3
|
14.9119
|
15.0866
|
15.1408
|
15.1436
|
mp-20883
|
1
|
588734979489831.6
|
707535509388156.1
|
431451856346069.44
|
91388722331333.92
|
data_[Fe6Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.4866]
_cell_length_b [5.4866]
_cell_length_c [4.3104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Fe3Sn]
_chemical_formula_sum '[Fe6 Sn2]'
_cell_volume [112.3712]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 6 0.1508 0.3015 0.7500 1
Sn Sn1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Fe3Sn
|
14.7699
|
14.8497
|
14.6349
|
13.9609
|
mp-981387
|
1
|
12773732238646.578
|
54890025965646.914
|
144792826360720.25
|
243011842000502.75
|
data_[Hg3Bi1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7593]
_cell_length_b [4.7593]
_cell_length_c [4.7593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Hg3Bi]
_chemical_formula_sum '[Hg3 Bi1]'
_cell_volume [107.8008]
_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
[
Hg Hg0 3 0.0000 0.0000 0.5000 1
Bi Bi1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Hg3Bi
|
13.1063
|
13.7395
|
14.1607
|
14.3856
|
mp-567397
|
0
|
55604148586127.695
|
93554925178842.69
|
153500651728381.28
|
299481834133189.3
|
data_[W6C3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.2569]
_cell_length_b [5.2569]
_cell_length_c [4.7794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [W2C]
_chemical_formula_sum '[W6 C3]'
_cell_volume [114.3818]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 6 0.0000 0.3320 0.2479 1
C C1 2 0.3333 0.6667 0.5000 1
C C2 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
W2C
|
13.7451
|
13.9711
|
14.1861
|
14.4764
|
mp-559469
|
1
|
330352156193750.8
|
260714775893784.5
|
212431565082960.25
|
168100788826782.9
|
data_[Ca2H12C4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
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 [6.2302]
_cell_length_b [7.2185]
_cell_length_c [8.4811]
_cell_angle_alpha [75.0479]
_cell_angle_beta [69.9018]
_cell_angle_gamma [69.2311]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaH6C2O7]
_chemical_formula_sum '[Ca2 H12 C4 O14]'
_cell_volume [330.8627]
_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 0.0998 0.2718 0.6941 1
H H1 2 0.1460 0.2176 0.3390 1
H H2 2 0.2028 0.0043 0.0818 1
H H3 2 0.2397 0.9874 0.4250 1
H H4 2 0.3076 0.8550 0.8728 1
H H5 2 0.3575 0.8120 0.1804 1
H H6 2 0.4776 0.8772 0.6863 1
C C7 2 0.0564 0.3993 0.0520 1
C C8 2 0.4203 0.5729 0.4428 1
O O9 2 0.0613 0.4091 0.1978 1
O O10 2 0.1336 0.2440 0.9827 1
O O11 2 0.2117 0.1269 0.4346 1
O O12 2 0.2345 0.5341 0.4497 1
O O13 2 0.2360 0.8555 0.1168 1
O O14 2 0.3076 0.9082 0.7536 1
O O15 2 0.4908 0.7217 0.3505 1
]
|
3.696095058319941
|
Ricci_MP
|
CaH6C2O7
|
14.519
|
14.4162
|
14.3272
|
14.2256
|
mp-850983
|
0
|
217041343898803.9
|
205038802349031.28
|
197762614647562.6
|
183686828580139.84
|
data_[Li8V8P8H48O60]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.3955]
_cell_length_b [5.0617]
_cell_length_c [10.5188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2V2P2(H4O5)3]
_chemical_formula_sum '[Li8 V8 P8 H48 O60]'
_cell_volume [1168.9058]
_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 0.2388 0.1608 0.8643 1
V V1 8 0.1249 0.1431 0.9715 1
P P2 8 0.1578 0.3341 0.2741 1
H H3 8 0.0012 0.2078 0.5658 1
H H4 8 0.0223 0.4366 0.8528 1
H H5 8 0.0384 0.2175 0.2679 1
H H6 8 0.0929 0.0552 0.6751 1
H H7 8 0.1029 0.3154 0.5948 1
H H8 8 0.2216 0.1002 0.5839 1
O O9 8 0.0358 0.2759 0.9078 1
O O10 8 0.0842 0.1305 0.5846 1
O O11 8 0.1117 0.1237 0.3140 1
O O12 8 0.1314 0.3981 0.1263 1
O O13 8 0.1568 0.4070 0.8495 1
O O14 8 0.2072 0.0424 0.0245 1
O O15 8 0.2217 0.2172 0.2893 1
O O16 4 0.0000 0.3290 0.2500 1
]
|
2.32740326723773
|
Ricci_MP
|
Li2V2P2(H4O5)3
|
14.3365
|
14.3118
|
14.2961
|
14.2641
|
mp-7289
|
0
|
1022010095151270.0
|
1399423731387865.0
|
1572838057070538.0
|
1300057077773242.0
|
data_[K8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0427]
_cell_length_b [10.4116]
_cell_length_c [4.6169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2Te3]
_chemical_formula_sum '[K8 Te12]'
_cell_volume [771.1699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1234 0.5281 0.7759 1
Te Te1 4 0.0172 0.7500 0.3040 1
Te Te2 4 0.1232 0.2500 0.3034 1
Te Te3 4 0.2385 0.7500 0.2052 1
]
|
0.5885005987402201
|
Ricci_MP
|
K2Te3
|
15.0095
|
15.1459
|
15.1967
|
15.114
|
mp-769647
|
1
|
930487686253661.2
|
1020916337144366.6
|
1071470487719706.4
|
1111393311782070.0
|
data_[V6O6F6]
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 [R-3m]
_cell_length_a [3.4408]
_cell_length_b [3.4408]
_cell_length_c [18.0609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [VOF]
_chemical_formula_sum '[V6 O6 F6]'
_cell_volume [185.1765]
_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
[
V V0 6 0.0000 0.0000 0.2395 1
O O1 6 0.0000 0.0000 0.1249 1
F F2 6 0.0000 0.0000 0.3733 1
]
|
2.71459404818167
|
Ricci_MP
|
VOF
|
14.9687
|
15.009
|
15.03
|
15.0459
|
mp-3525
|
0
|
1866024630256230.5
|
3531512867132688.5
|
4873976837865580.0
|
5478606574063111.0
|
data_[Sb6Te6Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2409]
_cell_length_b [4.2409]
_cell_length_c [31.1984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sb2Te2Se]
_chemical_formula_sum '[Sb6 Te6 Se3]'
_cell_volume [485.9321]
_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
[
Sb Sb0 6 0.0000 0.0000 0.1091 1
Te Te1 6 0.0000 0.0000 0.2802 1
Se Se2 3 -0.0000 -0.0000 0.5000 1
]
|
0.12669620325216
|
Ricci_MP
|
Sb2Te2Se
|
15.2709
|
15.548
|
15.6879
|
15.7387
|
mp-769349
|
0
|
602838643096753.4
|
783953726669927.0
|
931993661087863.2
|
1114350707638119.0
|
data_[Ba2Ta12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9180]
_cell_length_b [10.4031]
_cell_length_c [15.2565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaTa6O16]
_chemical_formula_sum '[Ba2 Ta12 O32]'
_cell_volume [621.8501]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.5000 0.0000 0.5998 1
Ta Ta1 4 0.0000 0.1843 0.1851 1
Ta Ta2 4 0.0000 0.1860 0.4338 1
Ta Ta3 2 0.0000 0.0000 0.0079 1
Ta Ta4 2 0.0000 0.0000 0.7947 1
O O5 4 0.0000 0.1225 0.8950 1
O O6 4 0.0000 0.1280 0.6961 1
O O7 4 0.0000 0.1494 0.3123 1
O O8 4 0.0000 0.1978 0.0488 1
O O9 4 0.5000 0.1780 0.4529 1
O O10 4 0.5000 0.1874 0.1845 1
O O11 2 0.0000 0.0000 0.1432 1
O O12 2 0.0000 0.0000 0.4772 1
O O13 2 0.5000 0.0000 0.0035 1
O O14 2 0.5000 0.0000 0.7867 1
]
|
2.1885979981678703
|
Ricci_MP
|
BaTa6O16
|
14.7802
|
14.8943
|
14.9694
|
15.047
|
mp-24670
|
0
|
244369732351535.3
|
514400821151854.0
|
654730928537545.1
|
752987003540682.6
|
data_[Zr12Al4Co2H20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [8.1333]
_cell_length_b [8.1333]
_cell_length_c [7.1306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Zr6Al2CoH10]
_chemical_formula_sum '[Zr12 Al4 Co2 H20]'
_cell_volume [408.4997]
_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
[
Zr Zr0 6 0.0000 0.7378 0.0000 1
Zr Zr1 6 0.0487 0.4229 0.7500 1
Al Al2 4 0.3333 0.6667 0.0525 1
Co Co3 2 0.0000 0.0000 0.2500 1
H H4 6 0.0000 0.2787 0.0000 1
H H5 6 0.1153 0.7052 0.7500 1
H H6 6 0.1155 0.2347 0.2500 1
H H7 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Zr6Al2CoH10
|
14.388
|
14.7113
|
14.8161
|
14.8768
|
mp-770643
|
0
|
715520342426558.4
|
768069091158294.4
|
736542368616900.0
|
671333701329068.1
|
data_[Ge4W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.4071]
_cell_length_b [7.4071]
_cell_length_c [7.4071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [GeWO4]
_chemical_formula_sum '[Ge4 W4 O16]'
_cell_volume [406.3950]
_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
[
Ge Ge0 4 0.1813 0.3187 0.6813 1
W W1 4 0.1643 0.1643 0.1643 1
O O2 12 0.0560 0.6386 0.2266 1
O O3 4 0.1976 0.6976 0.8024 1
]
|
3.9398002121701
|
Ricci_MP
|
GeWO4
|
14.8546
|
14.8854
|
14.8672
|
14.8269
|
mp-4618
|
1
|
306193892546805.3
|
699470124625729.4
|
1100303284902764.0
|
1627061288160113.2
|
data_[Rb8Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1574]
_cell_length_b [6.3222]
_cell_length_c [11.0561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2SeO4]
_chemical_formula_sum '[Rb8 Se4 O16]'
_cell_volume [570.1945]
_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 0.0007 0.2500 0.7045 1
Rb Rb1 4 0.1725 0.7500 0.9187 1
Se Se2 4 0.2249 0.7500 0.5827 1
O O3 8 0.2109 0.0328 0.1565 1
O O4 4 0.0205 0.7500 0.5739 1
O O5 4 0.1910 0.2500 0.9434 1
]
|
3.63609395690864
|
Ricci_MP
|
Rb2SeO4
|
14.486
|
14.8448
|
15.0415
|
15.2114
|
mp-22858
|
1
|
863132356547396.6
|
1916260747123436.0
|
3036345886737180.0
|
4668310172291945.0
|
data_[Tl4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.7404]
_cell_length_b [13.3583]
_cell_length_c [5.3078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlI]
_chemical_formula_sum '[Tl4 I4]'
_cell_volume [336.1113]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.3860 0.2500 1
I I1 4 0.0000 0.1326 0.2500 1
]
|
2.13820251525915
|
Ricci_MP
|
TlI
|
14.9361
|
15.2825
|
15.4824
|
15.6692
|
mp-569961
|
0
|
438580819137603.5
|
519529502305201.6
|
519299686104573.94
|
561919719116817.8
|
data_[Sr16Mn4Fe2N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8701]
_cell_length_b [5.3375]
_cell_length_c [7.5648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr8Mn2FeN8]
_chemical_formula_sum '[Sr16 Mn4 Fe2 N16]'
_cell_volume [731.7542]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0291 0.0000 0.2586 1
Sr Sr1 4 0.0962 0.5000 0.9657 1
Sr Sr2 4 0.1671 0.5000 0.4666 1
Sr Sr3 4 0.1993 0.0000 0.8065 1
Mn Mn4 4 0.1878 0.0000 0.2063 1
Fe Fe5 2 0.0000 0.5000 0.5000 1
N N6 4 0.0254 0.5000 0.2825 1
N N7 4 0.1078 0.0000 0.0150 1
N N8 4 0.1778 0.0000 0.4264 1
N N9 4 0.2243 0.5000 0.8280 1
]
|
0.0
|
Ricci_MP
|
Sr8Mn2FeN8
|
14.642
|
14.7156
|
14.7154
|
14.7497
|
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