positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
0,
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0,
3.5752131345554585,
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3.94922348,
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3.5891348714928926,
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2.34399432... | [
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53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003736352> | RbPdI4 | P2_1/c | I-Pd-Rb | 12 | # generated using pymatgen
data_RbPdI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15298160
_cell_length_b 7.89844696
_cell_length_c 8.70048397
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.53154788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.067981 | null | null | -0 | 5,433.454985 | 4.950112 |
[
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2.186617600235669,
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0.089510232... | [
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] | [
37,
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46,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003471097> | Rb2PdI5 | I4mm | I-Pd-Rb | 8 | # generated using pymatgen
data_Rb2PdI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82723289
_cell_length_b 7.82723289
_cell_length_c 7.82723289
_cell_angle_alpha 98.19871536
_cell_angle_beta 115.38487336
_cell_angle_gamma 115.38487336
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.039287 | null | null | 0.002432 | 5,398.398854 | 9.31988 |
[
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1.... | [
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37,
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46,
46,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003317225> | Rb2Pd2I5 | C2/m | I-Pd-Rb | 9 | # generated using pymatgen
data_Rb2Pd2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32285318
_cell_length_b 8.01239830
_cell_length_c 9.09498452
_cell_angle_alpha 92.71485162
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.40014635
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.083841 | null | null | -0.000004 | 5,670.286265 | 6.53664 |
[
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1.5413459566740582,
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0,
0
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0,
6.12787697
] | [
39,
39,
1,
6
] | [
1,
1,
1
] | alex<agm003615694> | Y2HC | R-3m | C-H-Y | 4 | # generated using pymatgen
data_Y2HC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61759778
_cell_length_b 3.61759778
_cell_length_c 6.12787697
_cell_angle_alpha 72.83194111
_cell_angle_beta 72.83194111
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2... | 0.060214 | null | null | 0.005182 | 2,467.125956 | 70.387039 |
[
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2.3705609577613282,
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0.7115350738227642,
2.552691338512709,
1.904529409686686,
2.2086902202950953,
8.036813299233819,... | [
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39,
39,
39,
39,
39,
39,
1,
1,
6,
6,
6
] | [
1,
1,
1
] | alex<agm003354174> | Y8H2C3 | C2/m | C-H-Y | 13 | # generated using pymatgen
data_Y8H2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24315972
_cell_length_b 7.22320117
_cell_length_c 7.22320117
_cell_angle_alpha 60.23583454
_cell_angle_beta 73.93192364
_cell_angle_gamma 73.93192364
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.09433 | null | null | -0.000263 | 2,498.742745 | 59.606853 |
[
2.0856685306587166,
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5.402987252027717,
1.1933473357777546,
3.43911942872154,
1.3545836865508032... | [
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5.0882022,
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8.66747285
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1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-625830 | Zn(HO)2 | P2_12_12_1 | H-O-Zn | 20 | # generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87248457
_cell_length_b 5.08820220
_cell_length_c 8.66747285
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.9697 | null | null | 1,440.095146 | 34.226147 |
[
0,
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3.6631302048487555,
1.6224171799999998,
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1.0380394051512454
] | [
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0,
0,
4.70116961
] | [
30,
1,
1,
8,
8
] | [
1,
1,
1
] | mp-625487 | Zn(HO)2 | P-3m1 | H-O-Zn | 5 | # generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24483436
_cell_length_b 3.24483436
_cell_length_c 4.70116961
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080061 | 2.4257 | 45.859461 | null | 1,440.095146 | 39.986748 |
[
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2.12038462,
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2.12038462,
2.12038462,
5.578011055,
0,
0,
5.5780... | [
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4.24076924,
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0,
0,
11.15602211
] | [
39,
39,
12,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003450716> | Y2MgSb4 | P-4m2 | Mg-Sb-Y | 7 | # generated using pymatgen
data_Y2MgSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24076924
_cell_length_b 4.24076924
_cell_length_c 11.15602211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.041137 | null | null | 0 | 3,091.312789 | 52.560932 |
[
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3.349690916448,
2.68698584,
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1.8193089403919998,
2.38884956856,
1.7728959570840002,
3.6183950596079995,
5.36776956... | [
5.437704,
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3.3296333991553798e-16,
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5.95784,
3.6481248429160335e-16,
0,
0,
6.338268
] | [
30,
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1,
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1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-625826 | Zn(HO)2 | P2_12_12_1 | H-O-Zn | 20 | # generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43770400
_cell_length_b 5.95784000
_cell_length_c 6.33826800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080471 | 2.6221 | null | -0.000002 | 1,440.095146 | 56.778522 |
[
4.614954068081202,
0.777064769908458,
7.190285645370663,
2.8015370469187975,
4.472310930091542,
3.0774706553706626,
2.1427903630812017,
1.8476230800915419,
1.0353443346293385,
0.32937334191879786,
3.401752619908458,
5.148159324629339,
3.1764327124149174,
4.481980332624699,
5.875539527572... | [
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3.0275273682965114e-16,
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5.2493757,
3.2143155742634484e-16,
0,
0,
8.22562998
] | [
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1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-697146 | Zn(HO)2 | P2_12_12_1 | H-O-Zn | 20 | # generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94432741
_cell_length_b 5.24937570
_cell_length_c 8.22562998
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.002351 | 2.8829 | null | null | 1,440.095146 | 33.775089 |
[
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3.5678978503566285,
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0.5447942803566284,
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3.5728067358724966,
2.4783092896433723,
1.035585217815345,
1.7143482439599589,
2.5415369566512793... | [
5.2564605,
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3.218653763084748e-16,
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5.8440029,
3.5784197228464245e-16,
0,
0,
6.04620714
] | [
30,
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1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003224777> | Zn(HO)2 | P2_12_12_1 | H-O-Zn | 20 | # generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25646050
_cell_length_b 5.84400290
_cell_length_c 6.04620714
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.04828 | null | null | -0 | 1,440.095146 | 42.477474 |
[
1.8434059938491143,
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1.1999622719468912,
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0.7214096700527118,
1.23854836463259,
1.1800312462335394,
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1.3207346256444024,
3.2082240810249365,
-2.2046716473660344,
-0.1250466387529671,
2.956353987847904,
0.02365352... | [
3.0465908420342016,
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4.701903202789453,
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0,
0,
5.73778262
] | [
30,
30,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002153131> | Zn(HO)2 | Cm | H-O-Zn | 10 | # generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15655929
_cell_length_b 5.38094648
_cell_length_c 5.73778262
_cell_angle_alpha 117.45394556
_cell_angle_beta 105.16818670
_cell_angle_gamma 91.63935710
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.065814 | null | null | -0.000002 | 1,440.095146 | 72.205704 |
[
0,
0,
0,
3.2581620314840016,
2.242118418547182,
5.452966328162311,
2.9527566446463487,
3.4743249085970977,
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1.1225315669812044,
1.516649569726013,
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2.602728452755915,
3.9776260549257376,
4.158288590236102,
5.393792495986799,
2.9675872673683505,
... | [
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4.484236837094364,
2.5652309131623108,
0,
0,
5.77547083
] | [
22,
48,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-623024 | TiCdF6 | R-3 | Cd-F-Ti | 8 | # generated using pymatgen
data_TiCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44342104
_cell_length_b 5.44342104
_cell_length_c 5.77547083
_cell_angle_alpha 61.88430889
_cell_angle_beta 61.88430889
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.003922 | 4.3774 | 9.680693 | null | 1,435.481088 | 7.965967 |
[
0,
0,
0,
2.958290082453578,
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3.983079785046782,
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3.6549346768567603,
0.7524500193465626,
3.430174278967347,
1.5348123703506742,
3.4013349602065395,
3.... | [
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0,
0,
5.36320873
] | [
22,
48,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003762281> | TiCdF6 | C2/m | Cd-F-Ti | 8 | # generated using pymatgen
data_TiCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31836245
_cell_length_b 5.31836245
_cell_length_c 5.36320873
_cell_angle_alpha 65.86376661
_cell_angle_beta 65.86376661
_cell_angle_gamma 69.53502991
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.016244 | null | null | 0 | 1,435.481088 | 9.69256 |
[
0,
0,
0,
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4.299171819933861,
1.09085800938131,
7.446384022593801,
2.4615280676381963,
3.6896787266880207,
4.2... | [
5.0705249156790435,
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4.7805367360693305,
2.927468925,
0,
0,
5.854937849999999
] | [
22,
48,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003269449> | TiCdF6 | Fm-3m | Cd-F-Ti | 8 | # generated using pymatgen
data_TiCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85493785
_cell_length_b 5.85493785
_cell_length_c 5.85493785
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 1,435.481088 | 56.082188 |
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3.276577223646041,
4.001079605349469,
4.00107... | [
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6.14283753,
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0,
0,
9.38240631
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003503410> | TiCd2F6 | P4_2/mnm | Cd-F-Ti | 18 | # generated using pymatgen
data_TiCd2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14283753
_cell_length_b 6.14283753
_cell_length_c 9.38240631
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.070986 | null | null | -0.000054 | 1,396.095582 | 26.711531 |
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0,
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9,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003758187> | TiCdF5 | C2/c | Cd-F-Ti | 14 | # generated using pymatgen
data_TiCdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65106710
_cell_length_b 5.65106710
_cell_length_c 7.71683048
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.070811 | null | null | 0.009823 | 1,430.679285 | 54.796349 |
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31,
31,
31,
31,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002338439> | Sm3(GaRu)4 | I-43m | Ga-Ru-Sm | 11 | # generated using pymatgen
data_Sm3(GaRu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64191472
_cell_length_b 6.64191472
_cell_length_c 6.64191472
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.057317 | null | null | -0 | 4,551.442537 | 117.755836 |
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1.73... | [
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] | [
40,
40,
23,
23,
32,
32
] | [
1,
1,
1
] | mp-10311 | ZrVGe | I4/mmm | Ge-V-Zr | 6 | # generated using pymatgen
data_ZrVGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75320200
_cell_length_b 3.75320200
_cell_length_c 7.75956624
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_chemical_formula_structural ... | 0 | 0 | 145.782719 | -0 | 2,553.004928 | 143.388443 |
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62,
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31,
31,
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31,
44,
44
] | [
1,
1,
1
] | alex<agm003338365> | Sm3(Ga2Ru)2 | C2/m | Ga-Ru-Sm | 9 | # generated using pymatgen
data_Sm3(Ga2Ru)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45595989
_cell_length_b 5.71678565
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_chemical_formula_struct... | 0.031666 | null | null | 0 | 3,803.580256 | 81.438431 |
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31,
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44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002338320> | SmGa3Ru2 | Cmcm | Ga-Ru-Sm | 12 | # generated using pymatgen
data_SmGa3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83235667
_cell_length_b 6.16027401
_cell_length_c 6.16027401
_cell_angle_alpha 100.14616254
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_chemical_formula_structural... | 0.028702 | null | null | 0.000072 | 4,416.58183 | 115.095734 |
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62,
31,
31,
31,
44,
44
] | [
1,
1,
1
] | alex<agm002275193> | SmGa3Ru2 | P6/mmm | Ga-Ru-Sm | 6 | # generated using pymatgen
data_SmGa3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08026137
_cell_length_b 5.49984428
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_cell_angle_alpha 120.00000000
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_chemical_formula_structural... | 0.075937 | null | null | -0.000022 | 4,416.58183 | 119.227631 |
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62,
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31,
31,
31,
31,
31,
31,
44,
44
] | [
1,
1,
1
] | alex<agm002276415> | Sm2Ga3Ru | P6_3/mmc | Ga-Ru-Sm | 12 | # generated using pymatgen
data_Sm2Ga3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57667851
_cell_length_b 5.57667851
_cell_length_c 8.74124501
_cell_angle_alpha 90.00000000
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_chemical_formula_structural... | 0.003697 | null | null | 0.000001 | 3,499.765287 | 103.730125 |
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62,
62,
62,
62,
31,
31,
31,
44
] | [
1,
1,
1
] | alex<agm003553382> | Sm4Ga3Ru | Pmm2 | Ga-Ru-Sm | 8 | # generated using pymatgen
data_Sm4Ga3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25096388
_cell_length_b 4.31314129
_cell_length_c 10.80335571
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.036383 | null | null | 0.000001 | 3,367.901531 | 75.25943 |
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62,
31,
31,
31,
31,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002338583> | SmGaRu | Pnma | Ga-Ru-Sm | 12 | # generated using pymatgen
data_SmGaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59189350
_cell_length_b 7.16070488
_cell_length_c 7.32590882
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 4,381.55552 | 111.419586 |
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2.03662029999... | [
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62,
62,
62,
31,
31,
31,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002275906> | SmGaRu | P-62m | Ga-Ru-Sm | 9 | # generated using pymatgen
data_SmGaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07324060
_cell_length_b 7.10260039
_cell_length_c 7.10260039
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.055303 | null | null | 0.000001 | 4,381.55552 | 114.786232 |
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] | [
62,
62,
31,
44,
44
] | [
1,
1,
1
] | alex<agm002337903> | Sm2GaRu2 | Immm | Ga-Ru-Sm | 5 | # generated using pymatgen
data_Sm2GaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15316541
_cell_length_b 5.62271266
_cell_length_c 5.62271266
_cell_angle_alpha 63.07061404
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_cell_angle_gamma 68.32628692
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008892 | null | null | -0.00003 | 4,683.732664 | 118.709511 |
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4.916549466... | [
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62,
62,
31,
31,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003390709> | Sm2GaRu2 | C2/c | Ga-Ru-Sm | 10 | # generated using pymatgen
data_Sm2GaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58115851
_cell_length_b 5.74722044
_cell_length_c 7.88914954
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_cell_angle_gamma 119.04869985
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.003645 | null | null | -0.000212 | 4,683.732664 | 106.414635 |
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62,
31,
31,
31,
31,
31,
44
] | [
1,
1,
1
] | alex<agm002275295> | SmGa5Ru | P4/mmm | Ga-Ru-Sm | 7 | # generated using pymatgen
data_SmGa5Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36792106
_cell_length_b 4.36792106
_cell_length_c 7.00601966
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.032347 | null | null | -0.000059 | 3,228.165388 | 75.972786 |
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46,
46,
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46,
46,
46,
46
] | [
1,
1,
1
] | mp-1106138 | CeAlPd2 | Pnma | Al-Ce-Pd | 16 | # generated using pymatgen
data_CeAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93788700
_cell_length_b 7.02920900
_cell_length_c 7.57181100
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004873 | 0 | null | 0.008072 | 5,695.833969 | 100.745094 |
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62,
31,
31,
31,
31,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003396550> | Sm(GaRu)2 | I4/mmm | Ga-Ru-Sm | 10 | # generated using pymatgen
data_Sm(GaRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05446524
_cell_length_b 4.05446524
_cell_length_c 11.56179907
_cell_angle_alpha 100.09837802
_cell_angle_beta 100.09837802
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.058021 | null | null | 0.000419 | 4,773.254382 | 119.639847 |
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2.081649235,
5.327431925,
2.081649235,
0,
6.723084305322297,... | [
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0,
2.5492850725902864e-16,
-2.5492850725902864e-16,
4.16329847,
2.5492850725902864e-16,
0,
0,
10.65486385
] | [
62,
62,
31,
31,
31,
31,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002338118> | Sm(GaRu)2 | P4/nmm | Ga-Ru-Sm | 10 | # generated using pymatgen
data_Sm(GaRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16329847
_cell_length_b 4.16329847
_cell_length_c 10.65486385
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.086431 | null | null | 0.000166 | 4,773.254382 | 110.580612 |
[
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6.843376371424121,
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2.798766324481619,
2.1045022699197813,
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31,
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31,
31,
31,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003345859> | Sm2Ga5Ru3 | Ibam | Ga-Ru-Sm | 20 | # generated using pymatgen
data_Sm2Ga5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77129326
_cell_length_b 8.65116927
_cell_length_c 8.65116927
_cell_angle_alpha 69.40608314
_cell_angle_beta 70.51526662
_cell_angle_gamma 70.51526662
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.01849 | null | null | -0.000193 | 4,220.567532 | 111.259438 |
[
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1.1231055608090699,
... | [
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0,
8.63874468
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62,
62,
62,
62,
31,
31,
44,
44
] | [
1,
1,
1
] | alex<agm003629100> | Sm2GaRu | P2_1/m | Ga-Ru-Sm | 8 | # generated using pymatgen
data_Sm2GaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87106962
_cell_length_b 6.11711668
_cell_length_c 8.63874468
_cell_angle_alpha 109.51962245
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019621 | null | null | 0.000099 | 3,972.882402 | 77.950981 |
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6.2624079002... | [
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62,
62,
31,
31,
31,
31,
44,
44
] | [
1,
1,
1
] | alex<agm002275004> | SmGa2Ru | P2_1/m | Ga-Ru-Sm | 8 | # generated using pymatgen
data_SmGa2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44702565
_cell_length_b 5.41001806
_cell_length_c 6.62505745
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 107.60111381
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.032575 | null | null | -0.000175 | 3,938.904921 | 101.731979 |
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1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-625447 | Pr(HO)3 | P6_3/m | H-O-Pr | 14 | # generated using pymatgen
data_Pr(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77951084
_cell_length_b 6.55043036
_cell_length_c 6.55043036
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.7453 | null | null | 2,439.378214 | 64.697937 |
[
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4.112464995809864... | [
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59,
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1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-625452 | Pr(HO)3 | Pm | H-O-Pr | 14 | # generated using pymatgen
data_Pr(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77059100
_cell_length_b 6.56126700
_cell_length_c 6.59709241
_cell_angle_alpha 119.21083286
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.003389 | 4.112 | null | 0 | 2,439.378214 | 62.189888 |
[
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59,
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1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-626361 | Pr(HO)3 | P2_1/m | H-O-Pr | 14 | # generated using pymatgen
data_Pr(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73877500
_cell_length_b 6.55565800
_cell_length_c 6.57667335
_cell_angle_alpha 118.97684847
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00291 | 4.131 | null | 0.000001 | 2,439.378214 | 63.467377 |
[
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3.82552918... | [
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7.46839896
] | [
59,
59,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002154013> | PrHO2 | Cmc2_1 | H-O-Pr | 8 | # generated using pymatgen
data_PrHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83693083
_cell_length_b 4.40264431
_cell_length_c 7.46839896
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.88487834
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035928 | null | null | 0 | 2,618.832987 | 51.081192 |
[
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0,
6.36504199
] | [
59,
59,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002154010> | PrHO2 | P2_1/m | H-O-Pr | 8 | # generated using pymatgen
data_PrHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89630084
_cell_length_b 4.48088192
_cell_length_c 6.36504199
_cell_angle_alpha 108.35395818
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000011 | 2,618.832987 | 61.317543 |
[
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] | [
58,
13,
46,
46
] | [
1,
1,
1
] | alex<agm002250236> | CeAlPd2 | R-3m | Al-Ce-Pd | 4 | # generated using pymatgen
data_CeAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41037412
_cell_length_b 4.41037412
_cell_length_c 5.37467380
_cell_angle_alpha 65.77680459
_cell_angle_beta 65.77680459
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.02476 | null | null | 0.008661 | 5,695.833969 | 101.580246 |
[
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5.7464058
] | [
59,
59,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002154012> | PrHO2 | Pmn2_1 | H-O-Pr | 8 | # generated using pymatgen
data_PrHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74947838
_cell_length_b 5.09588669
_cell_length_c 5.74640580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | 0.054608 | null | null | 0.000018 | 2,618.832987 | 63.64312 |
[
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2.0687624999999... | [
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] | [
20,
67,
67,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-675701 | Ca(HoSe2)2 | P2/m | Ca-Ho-Se | 7 | # generated using pymatgen
data_Ca(HoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13752500
_cell_length_b 7.02311500
_cell_length_c 7.24501479
_cell_angle_alpha 107.94888759
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.011355 | 1.1428 | null | -0.000003 | 2,453.82531 | 38.619904 |
[
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0.989903750970... | [
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67,
67,
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34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003453409> | Ca(HoSe2)2 | Cmcm | Ca-Ho-Se | 14 | # generated using pymatgen
data_Ca(HoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05088991
_cell_length_b 6.98044666
_cell_length_c 13.97002406
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.86752283
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.026041 | null | null | 0 | 2,453.82531 | 35.600853 |
[
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3.0569671476... | [
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] | [
20,
20,
67,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003429404> | Ca2HoSe3 | Immm | Ca-Ho-Se | 6 | # generated using pymatgen
data_Ca2HoSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13490917
_cell_length_b 5.86303073
_cell_length_c 7.19198289
_cell_angle_alpha 114.05471029
_cell_angle_beta 106.70634332
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.018365 | null | null | -0.000041 | 2,244.119448 | 40.890469 |
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] | [
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67,
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67,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003384317> | Ca3(HoSe2)4 | C2/m | Ca-Ho-Se | 15 | # generated using pymatgen
data_Ca3(HoSe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17864059
_cell_length_b 8.20448496
_cell_length_c 8.20448496
_cell_angle_alpha 90.18636522
_cell_angle_beta 119.67893588
_cell_angle_gamma 119.67893588
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.021487 | null | null | -0 | 2,426.745078 | 48.537441 |
[
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3.78497942,
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2... | [
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] | [
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8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-675733 | Y5(ReO6)2 | C2/m | O-Re-Y | 19 | # generated using pymatgen
data_Y5(ReO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68993400
_cell_length_b 6.86129013
_cell_length_c 7.56995884
_cell_angle_alpha 106.24047281
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.49666285
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | 0.003962 | 2,458.766985 | 158.843155 |
[
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8
] | [
1,
1,
1
] | alex<agm003687674> | Y6ReO12 | R-3 | O-Re-Y | 19 | # generated using pymatgen
data_Y6ReO12
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_cell_length_a 6.50023896
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_chemical_formula_structural ... | 0 | null | null | 0.003789 | 2,300.713542 | 145.794586 |
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1,
1,
1
] | alex<agm003758309> | YReO5 | C2/c | O-Re-Y | 14 | # generated using pymatgen
data_YReO5
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_cell_length_a 5.51457952
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1,
1,
1
] | mp-636519 | Ni(RhO2)2 | I4_1/amd | Ni-O-Rh | 14 | # generated using pymatgen
data_Ni(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96789329
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1,
1,
1
] | alex<agm003215134> | Ni(RhO2)2 | I4_1md | Ni-O-Rh | 14 | # generated using pymatgen
data_Ni(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07044532
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] | [
1,
1,
1
] | alex<agm001148773> | CeAlPd2 | P4/mmm | Al-Ce-Pd | 4 | # generated using pymatgen
data_CeAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09215149
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_chemical_formula_structural ... | 0.084905 | null | null | 0.004014 | 5,695.833969 | 118.575867 |
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1,
1,
1
] | alex<agm003579362> | Ni3RhO6 | P2_1/c | Ni-O-Rh | 20 | # generated using pymatgen
data_Ni3RhO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11041752
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34,
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34,
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] | [
1,
1,
1
] | mp-676072 | Ce2PbSe4 | I-42d | Ce-Pb-Se | 14 | # generated using pymatgen
data_Ce2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86554565
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34
] | [
1,
1,
1
] | alex<agm003453363> | Ce2PbSe4 | Cmcm | Ce-Pb-Se | 14 | # generated using pymatgen
data_Ce2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22197800
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_chemical_formula_structura... | 0.065469 | null | null | 0.009388 | 2,292.841279 | 37.803276 |
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34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003453364> | Ce(PbSe2)2 | Cmcm | Ce-Pb-Se | 14 | # generated using pymatgen
data_Ce(PbSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10857174
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.085896 | null | null | 0 | 2,045.571697 | 35.074211 |
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1,
1,
1
] | alex<agm003575321> | Ce3PbSe6 | Cmc2_1 | Ce-Pb-Se | 20 | # generated using pymatgen
data_Ce3PbSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41170197
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_chemical_formula_structural... | 0.006062 | null | null | 0.006927 | 2,339.202839 | 50.047749 |
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79
] | [
1,
1,
1
] | mp-621348 | TiInAu2 | Fm-3m | Au-In-Ti | 4 | # generated using pymatgen
data_TiInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70908815
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_chemical_formula_structural... | 0.064266 | 0 | 122.2597 | null | 1,257.875535 | 124.209976 |
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] | [
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] | [
1,
1,
1
] | alex<agm001115907> | TiInAu2 | P4/mmm | Au-In-Ti | 4 | # generated using pymatgen
data_TiInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13903328
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069471 | null | null | 0.010107 | 1,257.875535 | 104.213005 |
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] | [
1,
1,
1
] | alex<agm003416030> | Ti3In2Au | P4/mmm | Au-In-Ti | 6 | # generated using pymatgen
data_Ti3In2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99301905
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.022507 | null | null | 0.001281 | 1,553.831328 | 112.631485 |
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] | [
1,
1,
1
] | alex<agm003638566> | Ti5In4Au | P4/mmm | Au-In-Ti | 10 | # generated using pymatgen
data_Ti5In4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00238859
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_chemical_formula_structural... | 0.015164 | null | null | -0.000174 | 1,673.16971 | 104.259872 |
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] | [
1,
1,
1
] | alex<agm001228879> | TiIn2Au | P4/mmm | Au-In-Ti | 4 | # generated using pymatgen
data_TiIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12035851
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_chemical_formula_structural ... | 0.036477 | null | null | 0.000068 | 1,544.515849 | 91.09481 |
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] | [
1,
1,
1
] | alex<agm002197387> | CeAlPd2 | P6_3/mmc | Al-Ce-Pd | 8 | # generated using pymatgen
data_CeAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43209859
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_chemical_formula_structural ... | 0.010174 | null | null | 0.005412 | 5,695.833969 | 100.092323 |
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2.545938112888217e-16,
-2.545938112888217e-16,
4.15783247,
2.545938112888217e-16,
0,
0,
4.21038265
] | [
22,
22,
49,
79
] | [
1,
1,
1
] | alex<agm001228224> | Ti2InAu | P4/mmm | Au-In-Ti | 4 | # generated using pymatgen
data_Ti2InAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15783247
_cell_length_b 4.15783247
_cell_length_c 4.21038265
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018004 | null | null | 0.022272 | 1,422.700738 | 115.877708 |
[
0,
0,
6.340850773633852,
0,
0,
1.974912106366147,
1.476752755,
1.476752755,
4.15788144,
1.476752755,
1.476752755,
1.8085005345427854e-16
] | [
2.95350551,
0,
1.8085005345427854e-16,
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2.95350551,
1.8085005345427854e-16,
0,
0,
8.31576288
] | [
22,
22,
49,
79
] | [
1,
1,
1
] | alex<agm001115908> | Ti2InAu | P4/mmm | Au-In-Ti | 4 | # generated using pymatgen
data_Ti2InAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95350551
_cell_length_b 2.95350551
_cell_length_c 8.31576288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.042572 | null | null | 0.003252 | 1,422.700738 | 122.339684 |
[
1.6163576749999997,
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6.336564145505373,
1.6163576749999995,
6.336564145505373,
2.5311765005053735,
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1.2742111444946274,
1.616357675,
1.2742111444946271,
5.079598789494628,
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3.805387645,
3.8053876450000006,
... | [
3.23271535,
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7.61077529,
4.660255798964135e-16,
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0,
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] | [
22,
22,
22,
22,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002358562> | Ti2InAu2 | P4/mbm | Au-In-Ti | 10 | # generated using pymatgen
data_Ti2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23271535
_cell_length_b 7.61077529
_cell_length_c 7.61077529
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.057373 | null | null | 0.010879 | 1,284.967138 | 113.61731 |
[
3.4049128520549856,
2.9520696152443184,
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3.404912852054985,
2.5545994125095944e-17,
2.4035683305661593,
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5.17942261249461,
3.604666531228273,
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2.227352997250292,
-1.1929540415113498,
6.376541043979117,
0.7247166179940273,
0.000685... | [
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5.904139230488638,
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70,
70,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-676154 | Yb(DyS2)2 | I-42d | Dy-S-Yb | 14 | # generated using pymatgen
data_Yb(DyS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22699331
_cell_length_b 7.22699331
_cell_length_c 7.22699331
_cell_angle_alpha 109.56255806
_cell_angle_beta 109.42557123
_cell_angle_gamma 109.42557123
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.009018 | 2.1483 | null | null | 2,669.940923 | 56.477104 |
[
0.7717216815990325,
1.502402175534381,
5.6049216634377625,
1.997029490752192,
5.769481644936605,
0.4120085088837834,
1.8897619348963501,
4.459554671834817,
4.932934865620505,
3.493808534170626,
1.5662059750505462,
1.9147780403033468,
0.8789892374548738,
2.8123291486361697,
1.083995306701... | [
4.601509146088425,
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7.271883820470986,
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3,
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15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004975667> | LiP2HO6 | C2/c | H-Li-O-P | 20 | # generated using pymatgen
data_LiP2HO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72234706
_cell_length_b 7.51180070
_cell_length_c 7.51180070
_cell_angle_alpha 93.30772717
_cell_angle_beta 102.98944945
_cell_angle_gamma 102.98944945
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | -0 | 2,383.982494 | 33.373749 |
[
-0.6330284784557427,
4.14121369924454,
3.9891535001917626,
4.100378421533338,
0.8586458860149547,
0.4239094601917621,
1.733674971538798,
2.499929792629747,
5.771775520191762,
1.733674971538798,
2.499929792629747,
2.2065314801917624,
-0.5715728899764199,
4.0985948961397884,
0.423909460191... | [
5.338531170466711,
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4.999859585259494,
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20,
20,
22,
22,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6440 | CaTiSiO5 | C2/c | Ca-O-Si-Ti | 16 | # generated using pymatgen
data_CaTiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50872171
_cell_length_b 5.50872171
_cell_length_c 7.13048808
_cell_angle_alpha 104.27921809
_cell_angle_beta 104.27921809
_cell_angle_gamma 105.56592234
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 2.902 | null | 0.000001 | 1,044.691179 | 133.269455 |
[
0,
0,
0,
1.9686684899999998,
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7.37912107455638,
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2.4284985254436204,
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4.9038098,
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8.401663297899988,
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1.96866849,
1.4059563021000123,
1.96866849,
0,
1.4059563021000123,
-1.2054617824303766e... | [
3.93733698,
0,
2.410923564860753e-16,
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3.93733698,
2.410923564860753e-16,
0,
0,
9.8076196
] | [
70,
83,
83,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-628599 | YbBi2IO4 | P4/mmm | Bi-I-O-Yb | 8 | # generated using pymatgen
data_YbBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93733698
_cell_length_b 3.93733698
_cell_length_c 9.80761960
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047909 | 0 | null | null | 4,713.282426 | 65.644409 |
[
3.0291597321906947,
0,
1.735488879688775,
4.543739597423208,
3.04671452172528,
6.11455813483879,
1.5145798652325135,
3.04671452172528,
4.379069255150014,
0,
0,
0,
4.623706385469592,
2.0711504384398016,
9.67169812222457,
7.652866117107724,
4.022278605010759,
4.384537369011593,
0.4... | [
6.058319464381389,
0,
3.47097775937755,
3.029159730465027,
6.09342904345056,
1.7354888779538147,
0,
0,
7.022649632346214
] | [
25,
81,
81,
32,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-638590 | MnTl2GeTe4 | I-42m | Ge-Mn-Te-Tl | 8 | # generated using pymatgen
data_MnTl2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98218600
_cell_length_b 7.02264963
_cell_length_c 7.02264963
_cell_angle_alpha 75.69241086
_cell_angle_beta 60.19041898
_cell_angle_gamma 60.19041898
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.037599 | 0.1924 | null | 0.019284 | 5,153.928808 | 21.995535 |
[
1.2944329120838756,
3.63321612989649,
2.0610642670071693,
5.0225575554465625,
3.63321612989649,
4.148339693777542,
3.7281246433626873,
0,
6.460352366770373,
0,
0,
4.37307694,
0,
0,
0,
1.2944329120838756,
3.63321612989649,
6.434141207007169,
5.0225575554465625,
3.63321612989649,... | [
7.456249286725375,
0,
4.1745508535407465,
2.588865824167751,
7.26643225979298,
4.1221285340143385,
0,
0,
8.74615388
] | [
25,
25,
81,
81,
81,
81,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm004767391> | MnTl2GeTe4 | Imma | Ge-Mn-Te-Tl | 16 | # generated using pymatgen
data_MnTl2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54532201
_cell_length_b 8.74615388
_cell_length_c 8.74615388
_cell_angle_alpha 61.88079273
_cell_angle_beta 60.75672392
_cell_angle_gamma 60.75672392
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.075997 | null | null | 0.014684 | 5,153.928808 | 33.782257 |
[
0,
0,
0,
1.9710926349999998,
1.971092635,
6.860022981514358,
1.9710926349999998,
1.971092635,
2.542149918485642,
0,
0,
4.70108645,
1.971092635,
0,
1.447664126085667,
-1.206946143137836e-16,
1.971092635,
7.954508773914333,
-1.206946143137836e-16,
1.971092635,
1.447664126085667... | [
3.94218527,
0,
2.413892286275672e-16,
-2.413892286275672e-16,
3.94218527,
2.413892286275672e-16,
0,
0,
9.4021729
] | [
63,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-669431 | EuBi2BrO4 | P4/mmm | Bi-Br-Eu-O | 8 | # generated using pymatgen
data_EuBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94218527
_cell_length_b 3.94218527
_cell_length_c 9.40217290
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | null | 4,990.274386 | 63.614269 |
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