All that structure matches does not glitter
Paper • 2509.12178 • Published
positions listlengths 1 60 | cell listlengths 3 3 | atomic_numbers listlengths 1 60 | 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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data_PdO2
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] | alex<agm002170202> | PdO2 | R-3m | O-Pd | 3 | # generated using pymatgen
data_PdO2
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51
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data_InSb
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data_MgSn3
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data_MgCd2
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data_CeAl6Pd
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data_EuBiBrO2
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data_K2VAgS4
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data_K2VAgS4
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] | alex<agm004974127> | NaGe2SbO6 | C2/c | Ge-Na-O-Sb | 20 | # generated using pymatgen
data_NaGe2SbO6
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] | alex<agm004623875> | La6C2OF3 | C2/m | C-F-La-O | 12 | # generated using pymatgen
data_La6C2OF3
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82,
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] | mp-643727 | HPbBrO | Pnma | Br-H-O-Pb | 16 | # generated using pymatgen
data_HPbBrO
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] | mp-6745 | LiGa(SiO3)2 | C2/c | Ga-Li-O-Si | 20 | # generated using pymatgen
data_LiGa(SiO3)2
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] | mp-6884 | Cs2LiCo(CN)6 | Fm-3m | C-Co-Cs-Li-N | 16 | # generated using pymatgen
data_Cs2LiCo(CN)6
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] | mp-6841 | Ba4NaCu(CO5)2 | I-42m | Ba-C-Cu-Na-O | 18 | # generated using pymatgen
data_Ba4NaCu(CO5)2
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8
] | mp-677191 | BaLaZnRuO6 | I-4 | Ba-La-O-Ru-Zn | 10 | # generated using pymatgen
data_BaLaZnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65763200
_cell_length_b 5.65763200
_cell_length_c 5.74025396
_cell_angle_alpha 119.52500038
_cell_angle_beta 119.52500038
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.043951 | 0.4756 | null | null | 3,206.365552 | 128.372955 |
[
[
0,
0,
16.877182743806
],
[
0,
0,
8.487198520680002
],
[
2.1313895,
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],
[
2.1313895,
0,
14.094248159386
],
[
-1.3050996644556387e-16,
2.1313895,
5.718914517866
],
[
-1.3050996644556387e-16,
2.1313895,
14.09... | [
[
4.262779,
0,
2.6101993289112775e-16
],
[
-2.6101993289112775e-16,
4.262779,
2.6101993289112775e-16
],
[
0,
0,
16.898018
]
] | [
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
46,
46,
46
] | mp-1226920 | Ce2Al11Pd3 | P4mm | Al-Ce-Pd | 16 | # generated using pymatgen
data_Ce2Al11Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26277900
_cell_length_b 4.26277900
_cell_length_c 16.89801800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.028413 | 0 | null | 0.003184 | 4,149.996751 | 88.160316 |
[
[
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],
[
2.6197626928296778,
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],
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7.561051169628749,
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11.16468212220618
],
[
2.853848479100595,
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3.6158888093018144
],
[
... | [
[
7.790341108177246,
0,
2.021925578027406
],
[
2.6245585405520995,
7.043405300171119,
3.373534783480589
],
[
0,
0,
9.38511057
]
] | [
81,
81,
47,
47,
33,
33,
33,
33,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | mp-677611 | TlAgAs2PbS5 | P-1 | Ag-As-Pb-S-Tl | 20 | # generated using pymatgen
data_TlAgAs2PbS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04845312
_cell_length_b 8.23884717
_cell_length_c 9.38511057
_cell_angle_alpha 65.82865256
_cell_angle_beta 75.45033288
_cell_angle_gamma 65.71921026
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 1.588 | null | null | 3,148.629101 | 22.016397 |
[
[
0,
0,
0
]
] | [
[
2.835114174052417,
0,
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],
[
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3.4236716387350166,
-1.474026237651621
],
[
0,
0,
4.792109299943443
]
] | [
53
] | mp-639751 | I | Immm | I | 1 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98332600
_cell_length_b 3.75864200
_cell_length_c 4.79210930
_cell_angle_alpha 113.08958414
_cell_angle_beta 108.13607437
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_... | 0.082241 | 0 | null | 0.000001 | 4,800 | 5.849873 |
[
[
5.1412421152476036,
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],
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2.237276455008904,
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],
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4.3642464611836465,
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],
[
3.0142721090728615,
1.5670473518474466,
2.548970898536357
],
[
... | [
[
6.779202634053715,
0,
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[
0.5993159362027924,
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1.9627805392495612
],
[
0,
0,
9.6796472
]
] | [
53,
53,
53,
53,
53,
53,
53,
53
] | alex<agm002216822> | I | P-1 | I | 8 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80946127
_cell_length_b 7.35294001
_cell_length_c 9.67964720
_cell_angle_alpha 74.51784743
_cell_angle_beta 84.59660300
_cell_angle_gamma 83.89898685
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | 0.014046 | null | null | 0.000009 | 4,800 | 2.811414 |
[
[
2.1258852741813095,
0,
11.399792802733936
],
[
4.310847265818691,
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[
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],
[
2.1258852741813095,
0,
2.1278142672660647
],
[
6.290290437982461,
4.42286581,
6.559... | [
[
6.43673254,
0,
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],
[
-5.416448457274766e-16,
8.84573162,
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],
[
0,
0,
13.52760707
]
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | alex<agm004466630> | I | Pmmn | I | 12 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43673254
_cell_length_b 8.84573162
_cell_length_c 13.52760707
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_c... | 0.02022 | null | null | -0 | 4,800 | 3.515662 |
[
[
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],
[
2.9268372799999995,
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],
[
2.92683728,
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6.078558346650266
],
[
2.9268372799999995,
3.9880738724787785,
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]
] | [
[
5.85367456,
0,
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],
[
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5.84241932223797,
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],
[
0,
0,
7.05198168
]
] | [
53,
53,
53,
53
] | alex<agm002088480> | I | Pm | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85367456
_cell_length_b 5.85589807
_cell_length_c 7.05198168
_cell_angle_alpha 93.88820350
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | 0.070303 | null | null | 0 | 4,800 | 2.547276 |
[
[
1.6210490133985236,
4.9554617326194546,
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],
[
3.9561250854534302,
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],
[
2.4393176011819606,
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3.1505508086362357
],
[
0.10424152912705457,
2.6841130805399387,
3.150550808636235
]
... | [
[
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0,
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],
[
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6.080210133856028,
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],
[
0,
0,
7.686518203909139
]
] | [
53,
53,
53,
53
] | alex<agm003812197> | I | Fmmm | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09868135
_cell_length_b 7.09868135
_cell_length_c 7.68651820
_cell_angle_alpha 111.98240096
_cell_angle_beta 111.98240096
_cell_angle_gamma 100.91554115
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
... | 0.088469 | null | null | 0.000026 | 4,800 | 2.772775 |
[
[
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3.5044954719698995
],
[
3.7542341333415954,
1.6232696185513527,
0.8612840961872715
]
] | [
[
4.998602982684009,
0,
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],
[
-2.5053121524622997,
4.152331590875035,
-1.3422797026149642
],
[
0,
0,
5.73185881
]
] | [
53,
53
] | alex<agm002088476> | I | C2/m | I | 2 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99865964
_cell_length_b 5.03191429
_cell_length_c 5.73185881
_cell_angle_alpha 105.47115977
_cell_angle_beta 90.27279679
_cell_angle_gamma 119.77589246
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_... | 0.065666 | null | null | 0.00002 | 4,800 | 3.828087 |
[
[
1.5909201410617633,
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],
[
4.083304913431142,
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],
[
2.8371125272464526,
2.6726047578756704,
0.48773722991954016
],
[
0.39042062573461234,
2.6726047578756704,
4.460956426554843
]
] | [
[
4.8933838030236805,
0,
0.5040796667293931
],
[
0.7808412514692247,
5.345209515751341,
0.4713947931096873
],
[
0,
0,
8.45051806
]
] | [
53,
53,
53,
53
] | alex<agm002088479> | I | P-1 | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91927854
_cell_length_b 5.42247092
_cell_length_c 8.45051806
_cell_angle_alpha 85.01277766
_cell_angle_beta 84.11856411
_cell_angle_gamma 81.24839361
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | 0.000874 | null | null | -0.000045 | 4,800 | 2.931985 |
[
[
1.2645884626605797,
3.2289795620145236,
0.36471339202003905
],
[
0,
0,
3.48690534
],
[
3.9574020151908327,
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3.2657149000598573
],
[
3.5470810005174656,
4.850112516413492,
6.452682036856062
]
] | [
[
4.9753060903871384,
0,
2.015159472875841
],
[
2.5291769253211593,
6.457959124029047,
0.7294267840400781
],
[
0,
0,
6.97381068
]
] | [
53,
53,
53,
53
] | alex<agm002088490> | I | Imma | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36791751
_cell_length_b 6.97381068
_cell_length_c 6.97381068
_cell_angle_alpha 83.99615799
_cell_angle_beta 67.95046462
_cell_angle_gamma 67.95046462
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | 0.002173 | null | null | -0 | 4,800 | 2.41451 |
[
[
0.4428990664215679,
0.061361162542488884,
1.3145825642097904
],
[
2.896752187531263,
4.446955299883939,
1.4443915483038037
]
] | [
[
4.704336891125325,
0,
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],
[
-1.3646856371724938,
4.508316462426428,
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],
[
0,
0,
5.72487137
]
] | [
53,
53
] | alex<agm002088473> | I | P-1 | I | 2 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90147913
_cell_length_b 4.97138504
_cell_length_c 5.72487137
_cell_angle_alpha 108.64993255
_cell_angle_beta 106.30536005
_cell_angle_gamma 100.00216510
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
... | 0.06298 | null | null | -0 | 4,800 | 3.176054 |
[
[
0,
0,
0
],
[
2.1223138231871768,
2.4082536913322654,
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],
[
1.3271278353997635,
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],
[
2.835107082517192,
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],
[
0.614334576069748,
2.9356393420361684,... | [
[
3.9454933357409154,
0,
-1.3989884150013616
],
[
-0.4960516771539746,
3.914185789381558,
-1.3989884157776995
],
[
0,
0,
6.26312771961183
]
] | [
58,
13,
13,
13,
46
] | mp-1226634 | CeAl3Pd | I-4m2 | Al-Ce-Pd | 5 | # generated using pymatgen
data_CeAl3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18617800
_cell_length_b 4.18617800
_cell_length_c 6.26312772
_cell_angle_alpha 109.52342906
_cell_angle_beta 109.52342906
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.074289 | 0 | null | 0.003774 | 4,173.267515 | 97.339287 |
[
[
1.5784003553570076,
2.29825091828347,
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],
[
1.5784003553570076,
2.29825091828347,
4.655315235
],
[
0.5668126907627554,
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6.9829728525
],
[
2.5899880199512597,
3.7711866479210387,
2.3276576175000003
]
] | [
[
4.924799299999999,
0,
3.015569849594062e-16
],
[
-1.7679985892859842,
4.596501836566941,
3.0155698495940627e-16
],
[
0,
0,
9.31063047
]
] | [
53,
53,
53,
53
] | alex<agm002154442> | I | Cmcm | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92479930
_cell_length_b 4.92479930
_cell_length_c 9.31063047
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.03874096
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_c... | 0 | null | null | -0.000047 | 4,800 | 3.454624 |
[
[
2.0185184702556502,
0.27577367701540645,
1.4473412850000003
],
[
-1.908637947084741e-8,
4.300273144085841,
4.342023855000001
]
] | [
[
4.0370369,
0,
2.471972158812377e-16
],
[
-2.0185184488307297,
4.576046821101247,
3.0625121595694535e-16
],
[
0,
0,
5.78936514
]
] | [
53,
53
] | alex<agm004466628> | I | Cmcm | I | 2 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03703690
_cell_length_b 5.00146191
_cell_length_c 5.78936514
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.80252943
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_c... | 0.099596 | null | null | -0.000007 | 4,800 | 3.141159 |
[
[
3.6596035949999997,
3.6673873598061286,
3.7741494263449815
],
[
1.2198678649999999,
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],
[
3.659603595,
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9.14742869771746
],
[
1.2198678649999997,
8.639313432025206,
3.3311275886550127
],
[
3... | [
[
4.87947146,
0,
2.9878145525099314e-16
],
[
-7.53568086639022e-16,
12.306700791831334,
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],
[
0,
0,
14.21055403
]
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | alex<agm004466626> | I | P6_3/m | I | 12 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87947146
_cell_length_b 14.21055403
_cell_length_c 14.21055403
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
... | 0.08462 | null | null | -0 | 4,800 | 3.391479 |
[
[
4.067071384999999,
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9.10594949947058
],
[
4.067071385,
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],
[
4.067071384999999,
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],
[
4.067071385,
3.531879200529421,
9.40028958502506
],
[
-2.89355574063237... | [
[
8.13414277,
0,
4.980725953544043e-16
],
[
-7.738438232813778e-16,
12.6378287,
7.738438232813778e-16
],
[
0,
0,
12.6378287
]
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | alex<agm004466624> | I | P4/m | I | 16 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13414277
_cell_length_b 12.63782870
_cell_length_c 12.63782870
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_... | 0.036866 | null | null | -0.000007 | 4,800 | 2.457052 |
[
[
2.2190912185597385,
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1.414295293285907
],
[
0.45727131288052475,
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4.242885795
],
[
-0.22863565644026243,
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7.071476296714095
]
] | [
[
4.895453750000001,
0,
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],
[
-2.4477268749999994,
4.239587310551794,
2.9976008826557033e-16
],
[
0,
0,
8.48577159
]
] | [
53,
53,
53
] | alex<agm003158405> | I | P3_121 | I | 3 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89545375
_cell_length_b 4.89545375
_cell_length_c 8.48577159
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_c... | 0.082901 | null | null | -0.000024 | 4,800 | 3.785877 |
[
[
1.8638168517191538,
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4.509825356384377
],
[
4.6700873219751236,
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],
[
1.1315402881411136,
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1.5838895213627815
],
[
5.4023638855531635,
3.7435117116406564,
6.814223519141241
]
] | [
[
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0,
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],
[
1.6956506861365206,
6.32857734100952,
0.6653094049318308
],
[
0,
0,
7.06360995
]
] | [
53,
53,
53,
53
] | alex<agm002088481> | I | P-1 | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88431336
_cell_length_b 6.58549611
_cell_length_c 7.06360995
_cell_angle_alpha 84.20171794
_cell_angle_beta 82.12520754
_cell_angle_gamma 74.40141635
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | 0.010125 | null | null | 0.000009 | 4,800 | 3.551687 |
[
[
1.3774936298178022,
4.10497352426916,
2.3586775800000006
],
[
1.204883125424469,
0.59521257941924,
7.0760327400000005
],
[
1.2911883776211355,
2.3500930518442,
3.163535316129656e-16
],
[
1.2911883776211355,
2.3500930518442,
4.71735516
]
] | [
[
5.03245394,
0,
3.081489304738743e-16
],
[
-2.450077184757729,
4.7001861036884,
3.2455813275205697e-16
],
[
0,
0,
9.43471032
]
] | [
53,
53,
53,
53
] | alex<agm002088496> | I | P2_1/m | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03245394
_cell_length_b 5.30043655
_cell_length_c 9.43471032
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.53178670
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_c... | 0.001295 | null | null | -0.000046 | 4,800 | 2.499923 |
[
[
1.138374747772861,
3.2195899942171784,
0.2592268075778683
],
[
0,
0,
3.46041243
],
[
3.375280391365742,
4.86704788386172,
6.210204605691821
],
[
3.956299377110358,
1.5721321045726369,
3.024065887596388
]
] | [
[
5.054830272930379,
0,
1.7949920181324734
],
[
2.276749495545722,
6.439179988434357,
0.5184536151557366
],
[
0,
0,
6.92082486
]
] | [
53,
53,
53,
53
] | alex<agm002088489> | I | C2/m | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36407545
_cell_length_b 6.84948329
_cell_length_c 6.92082486
_cell_angle_alpha 85.65899480
_cell_angle_beta 70.44983020
_cell_angle_gamma 70.21063492
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | 0.002136 | null | null | 0.000027 | 4,800 | 2.693571 |
[
[
2.3264339085155625,
1.6450371926936789,
4.029501730000001
],
[
0,
0,
0
]
] | [
[
3.489650862773344,
0,
2.0147508649999994
],
[
1.1632169542577804,
3.2900743853873564,
2.014750865
],
[
0,
0,
4.029501729999999
]
] | [
65,
15
] | mp-645 | TbP | Fm-3m | P-Tb | 2 | # generated using pymatgen
data_TbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02950173
_cell_length_b 4.02950173
_cell_length_c 4.02950173
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbP... | 0 | 0 | null | 0.000033 | 3,426.212816 | 85.128883 |
[
[
-1.3952605497858353e-16,
2.278633399862344,
2.21233901991587
],
[
1.52412371,
0,
9.332566114780445e-17
],
[
-5.626750934754326e-17,
0.9189181629628866,
3.6127991325882323
],
[
-2.227846006096238e-16,
3.638348636761801,
0.811878907243508
],
[
1.52... | [
[
3.04824742,
0,
1.866513222956089e-16
],
[
-2.7905210995716705e-16,
4.557266799724688,
-0.13457532016825946
],
[
0,
0,
4.55925336
]
] | [
13,
51,
8,
8,
8,
8
] | mp-676861 | AlSbO4 | Cmmm | Al-O-Sb | 6 | # generated using pymatgen
data_AlSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04824742
_cell_length_b 4.55925336
_cell_length_c 4.55925336
_cell_angle_alpha 91.69144317
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.006032 | 1.6178 | 197.658359 | null | 2,223.212624 | 208.788879 |
[
[
3.200951355,
2.684081776052349,
5.623465114286677
],
[
1.066983785,
1.522483393947651,
0.12967734428667738
],
[
3.2009513549999995,
6.890646946052349,
10.857898195713323
],
[
1.0669837849999995,
5.729048563947652,
5.364110425713323
],
[
1.0669837... | [
[
4.26793514,
0,
2.613356554084755e-16
],
[
-5.151556570845242e-16,
8.41313034,
5.151556570845242e-16
],
[
0,
0,
10.98757554
]
] | [
58,
58,
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
46,
46,
46,
46
] | alex<agm003712936> | CeAl3Pd | Pnma | Al-Ce-Pd | 20 | # generated using pymatgen
data_CeAl3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26793514
_cell_length_b 8.41313034
_cell_length_c 10.98757554
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026817 | null | null | 0.004901 | 4,173.267515 | 79.666237 |
[
[
2.4015935082560738,
4.3818674085783735,
2.213732765465869
],
[
-0.8202340108297899,
3.278772811729816,
1.1182655622751656
],
[
1.2285617041136683,
2.2415927059164824,
3.8129849942970777
],
[
3.241231311393464,
1.1384981090679247,
1.069013054218677
],
... | [
[
5.234497126365658,
0,
-1.648504736887698
],
[
-2.8161813027535216,
4.41237838739423,
-1.6485047365740961
],
[
0,
0,
5.487943880000001
]
] | [
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | alex<agm002172872> | AlSbO4 | I4_1md | Al-O-Sb | 12 | # generated using pymatgen
data_AlSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48794388
_cell_length_b 5.48794388
_cell_length_c 5.48794388
_cell_angle_alpha 107.48082396
_cell_angle_beta 107.48082396
_cell_angle_gamma 113.52985242
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | -0 | 2,223.212624 | 174.314285 |
[
[
-1.5112751375584315e-16,
2.4680996,
4.682809054716912
],
[
2.272050685,
2.4680996,
1.893411224716912
],
[
0,
0,
0.900764341674269
],
[
2.272050685,
0,
3.690162171674269
],
[
1.0224574797434527,
4.040440261465872,
4.950816295013836
],
... | [
[
4.54410137,
0,
2.7824595988858013e-16
],
[
-3.022550275116863e-16,
4.9361992,
3.022550275116863e-16
],
[
0,
0,
5.57879566
]
] | [
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | alex<agm003747804> | AlSbO4 | Pnc2 | Al-O-Sb | 12 | # generated using pymatgen
data_AlSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54410137
_cell_length_b 4.93619920
_cell_length_c 5.57879566
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.034411 | null | null | -0.000019 | 2,223.212624 | 151.544632 |
[
[
0,
0,
2.9768025894780887
],
[
2.269341565,
2.269341565,
7.4186867594780885
],
[
2.269341565,
2.269341565,
1.4650815805219115
],
[
0,
0,
5.906965750521911
],
[
0,
0,
0
],
[
2.269341565,
2.269341565,
4.44188417
],
[
... | [
[
4.53868313,
0,
2.779141883749295e-16
],
[
-2.779141883749295e-16,
4.53868313,
2.779141883749295e-16
],
[
0,
0,
8.88376834
]
] | [
13,
13,
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | alex<agm003503517> | Al2SbO6 | P4_2/mnm | Al-O-Sb | 18 | # generated using pymatgen
data_Al2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53868313
_cell_length_b 4.53868313
_cell_length_c 8.88376834
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040749 | null | null | 0.006311 | 1,898.81595 | 214.870438 |
[
[
0,
0,
0
],
[
2.3176201819205584,
2.094801615,
0.4411152075494882
],
[
1.6472305351551095,
2.094801615,
5.233852960795622
],
[
3.2725490849312577,
2.094801615,
3.4752731312525516
],
[
2.659939405908289,
0,
1.5287883934018462
],
[
0... | [
[
3.964850717075668,
0,
-1.2478423116548896
],
[
-2.5653920926584563e-16,
4.18960323,
2.5653920926584563e-16
],
[
0,
0,
6.92281048
]
] | [
20,
15,
15,
46,
46,
46,
46
] | alex<agm003462061> | Ca(PPd2)2 | Cmmm | Ca-P-Pd | 7 | # generated using pymatgen
data_Ca(PPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15657932
_cell_length_b 4.18960323
_cell_length_c 6.92281048
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.47015355
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | -0.000279 | 7,165.908258 | 120.373032 |
[
[
0,
0,
4.199278745
],
[
0,
0,
0
],
[
2.0458879549999995,
1.181193961551063,
2.099639372500001
],
[
-9.655896789547333e-16,
2.362387923102126,
6.2989181175
],
[
-9.655896789547333e-16,
2.362387923102126,
2.0996393725000004
],
[
2.04... | [
[
4.09177591,
0,
1.159105778928198e-15
],
[
-2.0458879550000013,
3.543581884653188,
2.505490135504874e-16
],
[
0,
0,
8.39855749
]
] | [
20,
20,
15,
15,
46,
46
] | alex<agm002178240> | CaPPd | P6_3/mmc | Ca-P-Pd | 6 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09177591
_cell_length_b 4.09177591
_cell_length_c 8.39855749
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.011017 | null | null | 0.000873 | 6,025.990694 | 63.580803 |
[
[
2.7438197381357563,
2.9573421727737395,
2.279625227661928
],
[
1.978772611298814,
0.006450962946411568,
-0.5176650739424407
],
[
0.6215653308168987,
0.6699351263107594,
2.2726686384253862
],
[
3.506964309534303,
1.6535655295865352,
5.069958939155994
],... | [
[
3.945574904657636,
0,
-1.0790981351431534
],
[
-0.29512879910328915,
3.934521613103104,
-1.0790981333956313
],
[
0,
0,
7.752776870873761
]
] | [
20,
20,
15,
15,
46,
46
] | alex<agm002305303> | CaPPd | I4_1md | Ca-P-Pd | 6 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09047847
_cell_length_b 4.09047847
_cell_length_c 7.75277687
_cell_angle_alpha 105.29609518
_cell_angle_beta 105.29609518
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000115 | null | null | 0 | 6,025.990694 | 67.671806 |
[
[
3.7033069513959385,
2.585807638604061,
5.730364933604061
],
[
2.5858076386040607,
5.7303649336040605,
3.703306951395939
],
[
0.5587496563959387,
0.5587496563959387,
0.5587496563959388
],
[
5.7303649336040605,
3.7033069513959385,
2.5858076386040616
],
... | [
[
6.28911459,
0,
3.850972026057209e-16
],
[
-3.850972026057209e-16,
6.28911459,
3.850972026057209e-16
],
[
0,
0,
6.28911459
]
] | [
20,
20,
20,
20,
15,
15,
15,
15,
46,
46,
46,
46
] | alex<agm002232745> | CaPPd | P2_13 | Ca-P-Pd | 12 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28911459
_cell_length_b 6.28911459
_cell_length_c 6.28911459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.035836 | null | null | -0.00012 | 6,025.990694 | 67.230042 |
[
[
-3.540197956340988e-16,
5.781582018269776,
7.372170323347879
],
[
-3.810312157555829e-16,
6.22271198554345,
3.503365621665575
],
[
-1.7662186550337213e-16,
2.8844539605434507,
4.921280588334426
],
[
-1.4961044538188806e-16,
2.4433239932697766,
1.05247588... | [
[
4.31071443,
0,
2.6395513143689036e-16
],
[
-4.088187005044215e-16,
6.67651605,
4.088187005044215e-16
],
[
0,
0,
8.42464621
]
] | [
20,
20,
20,
20,
15,
15,
15,
15,
46,
46,
46,
46
] | alex<agm002178241> | CaPPd | Pmc2_1 | Ca-P-Pd | 12 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31071443
_cell_length_b 6.67651605
_cell_length_c 8.42464621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0 | null | null | 0.000002 | 6,025.990694 | 68.931038 |
[
[
-1.5176650417873351e-16,
2.3676981137500026,
4.175116760000001
],
[
0,
0,
2.08755838
],
[
2.050486715,
1.183849056875001,
2.087558380000001
]
] | [
[
4.100973430000001,
0,
1.1617112242942928e-15
],
[
-2.0504867150000012,
3.5515471706250037,
2.511121992218921e-16
],
[
0,
0,
4.17511676
]
] | [
20,
15,
46
] | alex<agm003601848> | CaPPd | P-6m2 | Ca-P-Pd | 3 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10097343
_cell_length_b 4.10097343
_cell_length_c 4.17511676
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008972 | null | null | 0.000063 | 6,025.990694 | 63.594662 |
[
[
3.1617678525,
0.0498805992106352,
5.20956144208512
],
[
1.0539226174999996,
6.987221640789365,
2.2838222379148805
],
[
3.1617678525,
3.5684317192106354,
6.03051407791488
],
[
1.0539226174999998,
3.4686705207893653,
1.4628696020851202
],
[
3.16176... | [
[
4.21569047,
0,
2.5813659201407506e-16
],
[
-4.308982366744335e-16,
7.03710224,
4.308982366744335e-16
],
[
0,
0,
7.49338368
]
] | [
20,
20,
20,
20,
15,
15,
15,
15,
46,
46,
46,
46
] | alex<agm002232746> | CaPPd | Pnma | Ca-P-Pd | 12 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21569047
_cell_length_b 7.03710224
_cell_length_c 7.49338368
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.060078 | null | null | -0.00029 | 6,025.990694 | 82.918236 |
[
[
2.089749,
2.626983718204332,
5.666255933137963
],
[
2.089749,
3.5936297233396126,
2.0747830881379636
],
[
2.0897489999999994,
6.220613441543943,
-0.5580933312759335
],
[
4.179498,
4.769002191892457,
4.429560990744973
],
[
-8.888555352459916e-17,
... | [
[
4.179498,
0,
2.559204423871382e-16
],
[
-3.809027169959896e-16,
6.220613441543944,
-3.591472845000003
],
[
0,
0,
7.1829456899999995
]
] | [
58,
58,
58,
13,
13,
13,
46,
46,
46
] | mp-21158 | CeAlPd | P-62m | Al-Ce-Pd | 9 | # generated using pymatgen
data_CeAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17949800
_cell_length_b 7.18294569
_cell_length_c 7.18294569
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 92.863361 | 0.000002 | 4,799.330768 | 91.021072 |
[
[
2.0733999799999996,
5.870606104951485,
0.5435902482789734
],
[
2.07339998,
2.4645400882166597,
1.4229028833605117
],
[
2.07339998,
3.406066016734825,
4.8122988983605115
],
[
-2.3964729918279153e-16,
3.91373740330099,
-1.3096707427810255e-15
],
[
... | [
[
4.14679996,
0,
2.5391826488591864e-16
],
[
-3.5947094877418734e-16,
5.870606104951485,
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],
[
0,
0,
6.77879203
]
] | [
20,
20,
20,
15,
15,
15,
46,
46,
46
] | alex<agm002305304> | CaPPd | P-62m | Ca-P-Pd | 9 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14679996
_cell_length_b 6.77879203
_cell_length_c 6.77879203
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071797 | null | null | -0.00025 | 6,025.990694 | 77.687912 |
[
[
0,
0,
0
],
[
0,
0,
4.393422275
],
[
2.09459678,
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],
[
2.09459678,
2.09459678,
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],
[
2.09459678,
0,
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],
[
2.09459678,
0,
6.497418495020002
],
[
2.09459... | [
[
4.18919356,
0,
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],
[
-2.5651412421313526e-16,
4.18919356,
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],
[
0,
0,
8.78684455
]
] | [
20,
20,
15,
15,
46,
46,
46,
46,
46
] | alex<agm003317482> | Ca2P2Pd5 | P4/mmm | Ca-P-Pd | 9 | # generated using pymatgen
data_Ca2P2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18919356
_cell_length_b 4.18919356
_cell_length_c 8.78684455
_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 | 6,960.756219 | 105.871101 |
[
[
1.2334849977446316,
2.454771199312116,
2.80257411058442
],
[
4.002384528877783,
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],
[
1.8933880430099534,
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],
[
3.342481483612461,
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2.6511737599505407
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[
... | [
[
3.7948906525647392,
0,
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],
[
1.4409788740576754,
4.846073279955194,
2.102490094491282
],
[
0,
0,
6.96435104
]
] | [
20,
20,
15,
15,
46,
46,
46
] | alex<agm003311510> | Ca2P2Pd3 | C2/m | Ca-P-Pd | 7 | # generated using pymatgen
data_Ca2P2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95806114
_cell_length_b 5.47551924
_cell_length_c 6.96435104
_cell_angle_alpha 67.41956554
_cell_angle_beta 73.49100752
_cell_angle_gamma 68.81180361
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091645 | null | null | 0 | 6,481.323765 | 89.74807 |
[
[
1.0683820639576225,
1.6757735496650996,
2.9025249299999993
],
[
4.424888176042378,
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],
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0,
0,
0
],
[
3.908664422499154,
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2.9025249009747496
],
[
3.9086644224991542,
0.857926043609... | [
[
5.49327024,
0,
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],
[
-3.0783460705397437e-16,
5.027320648995299,
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],
[
0,
0,
5.805049859999999
]
] | [
20,
20,
15,
46,
46,
46,
46,
46,
46
] | alex<agm003507029> | Ca2PPd6 | P-3m1 | Ca-P-Pd | 9 | # generated using pymatgen
data_Ca2PPd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49327024
_cell_length_b 5.80504986
_cell_length_c 5.80504986
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000306 | 7,185.168941 | 98.18924 |
[
[
3.2654636025,
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3.026327439666115
],
[
1.0884878674999998,
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[
1.0884878675,
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0.024966468762815972
],
[
3.2654636024999997,
3.798010961158452,
6.256718901103664
],
[
3.2654... | [
[
4.35395147,
0,
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],
[
-3.26796586997676e-16,
5.336993282066381,
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],
[
0,
0,
8.02900071
]
] | [
20,
20,
20,
20,
15,
15,
46,
46
] | alex<agm003629658> | Ca2PPd | P2_1/m | Ca-P-Pd | 8 | # generated using pymatgen
data_Ca2PPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35395147
_cell_length_b 5.61574645
_cell_length_c 8.02900071
_cell_angle_alpha 108.12828904
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081101 | null | null | 0.00138 | 5,192.192241 | 51.061607 |
[
[
2.079904123113369,
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6.002126156756823
],
[
1.2573912712565486e-9,
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],
[
2.079904123113369,
3.7796577354408605,
1.4421859982431782
],
[
1.2573912712565486e-9,
1.526484168191804,
8.886498153243178
]... | [
[
4.15980824,
0,
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],
[
-2.07990411562924,
5.306141903632664,
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],
[
0,
0,
14.88862431
]
] | [
20,
20,
20,
20,
20,
20,
15,
15,
15,
15,
15,
15,
46,
46,
46,
46
] | alex<agm003331631> | Ca3P3Pd2 | Cmcm | Ca-P-Pd | 16 | # generated using pymatgen
data_Ca3P3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15980824
_cell_length_b 5.69922302
_cell_length_c 14.88862431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.40421059
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.009659 | null | null | 0.000045 | 5,532.853616 | 62.255535 |
[
[
1.8906984999999998,
1.8906985,
2.3154378661777023e-16
],
[
1.8906985,
0,
1.8906985000000003
],
[
-1.1577189330888511e-16,
1.8906985,
1.8906985000000003
],
[
0,
0,
0
],
[
1.8906984999999998,
1.8906985,
1.8906985000000003
]
] | [
[
3.781397,
0,
2.3154378661777023e-16
],
[
-2.3154378661777023e-16,
3.781397,
2.3154378661777023e-16
],
[
0,
0,
3.781397
]
] | [
25,
25,
25,
31,
7
] | mp-627439 | Mn3GaN | Pm-3m | Ga-Mn-N | 5 | # generated using pymatgen
data_Mn3GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78139700
_cell_length_b 3.78139700
_cell_length_c 3.78139700
_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 | 0.052129 | 1,754.791033 | 255.370926 |
[
[
-1.5024929732262717e-16,
2.4537572372252403,
0.8185530011621164
],
[
1.38549175,
1.457750699654307,
3.084525130351152
],
[
-2.487277068146154e-16,
4.062031713760887,
2.8252487624558027
],
[
1.38549175,
0.7066460388640509,
5.514047820469382
],
[
1... | [
[
2.7709835,
0,
1.6967380368825648e-16
],
[
-3.1500800181224723e-16,
5.14447107576761,
-0.9074110830647986
],
[
0,
0,
6.35664202
]
] | [
25,
25,
25,
25,
31,
31,
7,
7
] | alex<agm002104164> | Mn2GaN | Pm | Ga-Mn-N | 8 | # generated using pymatgen
data_Mn2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77098350
_cell_length_b 5.22388529
_cell_length_c 6.35664202
_cell_angle_alpha 100.00326236
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.092679 | null | null | 0.069594 | 1,741.962428 | 181.042023 |
[
[
1.3759579750000002,
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2.081659335684529
],
[
1.3759579750000002,
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4.5155585143154715
],
[
-5.45930558167503e-16,
1.5888194145197247,
6.59721785
],
[
-5.45930558167503e-16,
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3.2986089250000004
]
] | [
[
2.7519159500000003,
0,
7.795543428891447e-16
],
[
-1.375957975000001,
2.383229121779587,
1.685062529845024e-16
],
[
0,
0,
6.59721785
]
] | [
25,
25,
31,
7
] | alex<agm002104146> | Mn2GaN | P-6m2 | Ga-Mn-N | 4 | # generated using pymatgen
data_Mn2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75191595
_cell_length_b 2.75191595
_cell_length_c 6.59721785
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096904 | null | null | 0.088949 | 1,741.962428 | 161.776596 |
[
[
0.727184673348486,
0.4338224760305397,
3.2407177386622106
],
[
3.916766726629585,
2.3366573879455057,
1.9575287832780943
],
[
3.0026263234159565,
1.7913012113149194,
6.048068804960995
],
[
2.3203627189281155,
1.3842776627553441,
2.6063409956052754
]
] | [
[
2.764742866897384,
0,
0.6178556332892314
],
[
1.3133332620950515,
2.4328910503215586,
0.6178556332892314
],
[
0,
0,
6.49467955
]
] | [
25,
25,
31,
7
] | alex<agm002104145> | Mn2GaN | R3m | Ga-Mn-N | 4 | # generated using pymatgen
data_Mn2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83293994
_cell_length_b 2.83293994
_cell_length_c 6.49467955
_cell_angle_alpha 77.40271623
_cell_angle_beta 77.40271623
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082611 | null | null | 0.077291 | 1,741.962428 | 188.031845 |
[
[
0,
0,
0
],
[
2.1285115,
1.4210739473814332e-16,
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],
[
2.1285115,
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],
[
2.1285115,
2.3581418986969167,
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],
[
-1.9252606187829607e-16,
3.1441891982625556,
-1.2047438... | [
[
4.257023,
0,
2.6066747954233314e-16
],
[
-2.887890928174441e-16,
4.716283797393833,
-2.722947720000002
],
[
0,
0,
5.445895439999999
]
] | [
58,
13,
13,
13,
46,
46
] | mp-4785 | CeAl3Pd2 | P6/mmm | Al-Ce-Pd | 6 | # generated using pymatgen
data_CeAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25702300
_cell_length_b 5.44589544
_cell_length_c 5.44589544
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | 0.001967 | 5,111.825462 | 111.1138 |
[
[
2.3926289182109923,
1.6918441329300273,
4.14415485
],
[
3.5889433773164887,
2.5377661993950404,
6.2162322749999985
],
[
1.1963144591054966,
0.8459220664650137,
2.0720774250000003
],
[
0,
0,
0
]
] | [
[
3.5889433773164896,
0,
2.0720774249999994
],
[
1.196314459105496,
3.3836882658600533,
2.0720774249999994
],
[
0,
0,
4.14415485
]
] | [
13,
26,
26,
42
] | mp-672259 | AlFe2Mo | Fm-3m | Al-Fe-Mo | 4 | # generated using pymatgen
data_AlFe2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14415485
_cell_length_b 4.14415485
_cell_length_c 4.14415485
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03793 | 0 | 225.310105 | 0.017394 | 2,948.82998 | 232.393677 |
[
[
0,
0,
0
],
[
3.407549362960837,
2.409501261777506,
3.5484193940528708
],
[
3.407549362960837,
2.409501261777506,
5.902048625947129
],
[
1.3692466570507518,
2.4095012617775065,
4.72523401
],
[
2.728115127657475,
0.48777104116429404,
4.7252... | [
[
4.092172691486213,
0,
2.3626170049999997
],
[
1.3640575638287362,
3.8581374132484076,
2.362617005
],
[
0,
0,
4.725234009999999
]
] | [
13,
26,
26,
26,
26,
42
] | alex<agm003199262> | AlFe4Mo | F-43m | Al-Fe-Mo | 6 | # generated using pymatgen
data_AlFe4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72523401
_cell_length_b 4.72523401
_cell_length_c 4.72523401
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.055546 | null | null | 0.083804 | 2,449.297632 | 196.692352 |
[
[
0.49942385844263243,
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5.0885775568688905
],
[
0.4458057158817662,
2.3443105423409176,
1.2025803559165762
],
[
1.374552916139356,
5.474356135168509,
-3.7488481863689116
],
[
3.601917409704905,
6.740387236839545e-17,
2.5750556833732707
... | [
[
7.20383481940981,
0,
-2.463207803253458
],
[
-3.601917409704906,
6.193376137897747,
-2.57505568337327
],
[
0,
0,
7.61331917
]
] | [
64,
64,
64,
64,
64,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | mp-685977 | Gd5AgSe8 | I-4 | Ag-Gd-Se | 14 | # generated using pymatgen
data_Gd5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61331917
_cell_length_b 7.61331917
_cell_length_c 7.61331917
_cell_angle_alpha 108.87710118
_cell_angle_beta 109.76909466
_cell_angle_gamma 109.76909466
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.023812 | 0.9084 | null | 0.103042 | 2,483.016745 | 57.131973 |
[
[
0,
0,
0
],
[
1.7494280266262225,
2.560122772014956,
6.163314648472011
],
[
2.6951355380010167,
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3.6667813551852406
],
[
3.678787369841013,
3.78083404462773,
4.536865670747346
],
[
4.992034354406124,
1.7052201001474454,
... | [
[
4.720078616105502,
0,
1.7880049146096786
],
[
2.0213837649268456,
4.265342872162401,
1.7880049146096781
],
[
0,
0,
7.12417049
]
] | [
3,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32
] | mp-624492 | Li(Fe3Ge2)2 | R-3m | Fe-Ge-Li | 11 | # generated using pymatgen
data_Li(Fe3Ge2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04738583
_cell_length_b 5.04738583
_cell_length_c 7.12417049
_cell_angle_alpha 69.25289694
_cell_angle_beta 69.25289694
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | 135.107931 | 0.078403 | 1,660.389427 | 143.816605 |
[
[
1.835122035,
0,
4.290777175882168
],
[
-1.1236881631037634e-16,
1.835122035,
2.2505336841178325
],
[
0,
0,
0
],
[
1.8351220349999997,
1.835122035,
2.247376326207527e-16
],
[
1.835122035,
0,
1.5776474824462579
],
[
-1.1236881631037... | [
[
3.67024407,
0,
2.247376326207527e-16
],
[
-2.247376326207527e-16,
3.67024407,
2.247376326207527e-16
],
[
0,
0,
6.54131086
]
] | [
3,
3,
26,
26,
32,
32
] | alex<agm003270709> | LiFeGe | P4/nmm | Fe-Ge-Li | 6 | # generated using pymatgen
data_LiFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67024407
_cell_length_b 3.67024407
_cell_length_c 6.54131086
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.067342 | null | null | 0.029765 | 1,811.699378 | 76.157143 |
[
[
1.6581576499999997,
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],
[
0,
0,
5.707032833693566
],
[
1.65815765,
0,
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],
[
-1.198104579011734e-16,
1.956653265,
3.232775663807402
],
[
1.6581576499999997,
1.956653265,
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... | [
[
3.3163153,
0,
2.030657458554197e-16
],
[
-2.396209158023468e-16,
3.91330653,
2.396209158023468e-16
],
[
0,
0,
6.69064621
]
] | [
3,
3,
26,
26,
32,
32
] | alex<agm003270702> | LiFeGe | Pmmn | Fe-Ge-Li | 6 | # generated using pymatgen
data_LiFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31631530
_cell_length_b 3.91330653
_cell_length_c 6.69064621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062641 | null | null | 0.030272 | 1,811.699378 | 75.517929 |
[
[
4.8721241330872855,
2.0722111762901,
7.37132979573568
],
[
5.2269009977118905,
5.228868261776332,
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],
[
6.050729863559287,
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11.343269020875132
],
[
6.3719833488667055,
1.245258957262813,
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[
... | [
[
6.863867354619465,
0,
0.19652352342764806
],
[
0.6380558618545357,
9.668702344571152,
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],
[
0,
0,
11.36565999
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] | [
50,
50,
50,
50,
50,
50,
50,
16,
16,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | mp-674324 | Sn7(SBr5)2 | P1 | Br-S-Sn | 19 | # generated using pymatgen
data_Sn7(SBr5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86668017
_cell_length_b 11.06043536
_cell_length_c 11.36565999
_cell_angle_alpha 61.17204774
_cell_angle_beta 88.35997805
_cell_angle_gamma 85.90189442
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.074152 | 2.014 | null | null | 4,077.029053 | 7.658093 |
[
[
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[
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],
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0,
0,
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],
[
0,
0,
0
],
[
3.8911932895135335,
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],
[
3.4828... | [
[
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0,
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[
2.2131275612577004,
4.662316940581115,
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],
[
0,
0,
8.52469087
]
] | [
24,
24,
24,
79,
8,
8,
8,
8,
8,
8,
8,
8
] | mp-641367 | Cr3AuO8 | C2/m | Au-Cr-O | 12 | # generated using pymatgen
data_Cr3AuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24233638
_cell_length_b 5.24233638
_cell_length_c 8.52469087
_cell_angle_alpha 79.88921175
_cell_angle_beta 79.88921175
_cell_angle_gamma 63.48534251
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063353 | 0.6896 | null | null | 1,872.369414 | 19.949762 |
[
[
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0,
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0
],
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0,
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],
[
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3.5625358... | [
[
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0,
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[
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[
0,
0,
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] | [
83,
83,
83,
83,
82,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] | alex<agm003384306> | Bi4Pb3Se8 | C2/m | Bi-Pb-Se | 15 | # generated using pymatgen
data_Bi4Pb3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60366137
_cell_length_b 8.67280219
_cell_length_c 8.67280219
_cell_angle_alpha 90.28183300
_cell_angle_beta 119.56780410
_cell_angle_gamma 119.56780410
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.061664 | null | null | 0 | 3,510.719885 | 29.532118 |
[
[
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[
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],
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],
[
2.1087507399999996,
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13.9487752125244... | [
[
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0,
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],
[
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],
[
0,
0,
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]
] | [
83,
83,
83,
83,
82,
34,
34,
34,
34,
34,
34,
34
] | alex<agm002185573> | Bi4PbSe7 | P-3m1 | Bi-Pb-Se | 12 | # generated using pymatgen
data_Bi4PbSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21750148
_cell_length_b 4.21750148
_cell_length_c 24.02867269
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.003043 | null | null | -0 | 4,034.647048 | 11.818035 |
[
[
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0,
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],
[
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5.169661965084606,
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],
[
2.08350763... | [
[
4.16701528,
0,
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],
[
-4.774373953728386e-16,
7.79714438,
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],
[
0,
0,
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]
] | [
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
46,
46,
46,
46
] | alex<agm003457125> | Ce(Al2Pd)2 | P4_2/mnm | Al-Ce-Pd | 14 | # generated using pymatgen
data_Ce(Al2Pd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16701528
_cell_length_b 7.79714438
_cell_length_c 7.79714438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.086935 | null | null | 0.005223 | 4,871.105841 | 101.619118 |
[
[
0,
0,
0
],
[
1.704022536523912,
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[
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0.853974237738856,
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],
[
2.554830998076358,
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2.... | [
[
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0,
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4.3423450693261385,
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],
[
0,
0,
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]
] | [
83,
82,
82,
82,
82,
34,
34,
34,
34,
34
] | alex<agm003652590> | BiPb4Se5 | I4/mmm | Bi-Pb-Se | 10 | # generated using pymatgen
data_BiPb4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38511581
_cell_length_b 4.38511581
_cell_length_c 15.88874852
_cell_angle_alpha 97.93180590
_cell_angle_beta 97.93180590
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.06032 | null | null | 0.000002 | 2,440.241679 | 39.641441 |
[
[
0,
0,
0
],
[
2.266833189613319,
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0.5551339600314422,
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],
[
1.688550554838102,
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... | [
[
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0,
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],
[
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],
[
0,
0,
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]
] | [
83,
82,
82,
82,
34,
34,
34,
34
] | alex<agm003556825> | BiPb3Se4 | I4/mmm | Bi-Pb-Se | 8 | # generated using pymatgen
data_BiPb3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24178344
_cell_length_b 6.24178344
_cell_length_c 7.59341876
_cell_angle_alpha 114.26764068
_cell_angle_beta 114.26764068
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.046849 | null | null | -0.000008 | 2,593.165997 | 36.523777 |
[
[
4.54199212046405,
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[
0.46379184929350425,
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],
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4.439906813574418,
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],
[
0.5658771561831364,
2.2273375299401157,
6.511092021478917
],
[
... | [
[
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0,
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],
[
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6.927910170721497,
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],
[
0,
0,
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] | [
55,
55,
55,
55,
55,
55,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | mp-643702 | Cs3ZnH5 | I4/mcm | Cs-H-Zn | 18 | # generated using pymatgen
data_Cs3ZnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36443459
_cell_length_b 8.36443459
_cell_length_c 8.55550085
_cell_angle_alpha 119.26395405
_cell_angle_beta 119.26395405
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.002319 | 2.7476 | null | null | 5,422.188646 | 12.617833 |
[
[
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],
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],
[
2.6827702890557745,
5.1394473375,
1.6274510056875042
],
[
1.36578348419626,... | [
[
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0,
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],
[
-4.196005154170508e-16,
6.85259645,
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],
[
0,
0,
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]
] | [
55,
55,
30,
30,
1,
1,
1,
1,
1,
1
] | alex<agm003705747> | CsZnH3 | P2_1/m | Cs-H-Zn | 10 | # generated using pymatgen
data_CsZnH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62932574
_cell_length_b 6.85259645
_cell_length_c 7.56679861
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.30647596
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.054102 | null | null | -0 | 4,647.718825 | 11.108758 |
[
[
1.7433224999999999,
2.257004681796057,
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[
5.229967500000001,
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[
5.229967500000001,
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2.6061645211944007
],
[
6.97329,
2.8303696424939027,
4.902344024999999
],
[
5.22... | [
[
6.97329,
0,
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],
[
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8.491108927481708,
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],
[
0,
0,
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] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
49,
49,
49,
49,
49,
49,
35,
35
] | mp-631961 | La5In3Br | P6_3/mcm | Br-In-La | 18 | # generated using pymatgen
data_La5In3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97329000
_cell_length_b 9.80468805
_cell_length_c 9.80468805
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | 0.000322 | 3,032.732876 | 38.84235 |
[
[
2.16684059,
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],
[
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],
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],
[
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],
[
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1.2510259979275071... | [
[
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],
[
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],
[
0,
0,
11.38703576
]
] | [
57,
57,
49,
35,
35
] | alex<agm002257532> | La2InBr2 | P-3m1 | Br-In-La | 5 | # generated using pymatgen
data_La2InBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33368118
_cell_length_b 4.33368118
_cell_length_c 11.38703576
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.05333 | null | null | 0.000128 | 3,970.634393 | 21.854721 |
[
[
-1.9170008823533943e-16,
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],
[
3.130700025,
0,
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],
[
3.130700025,
3.130700025,
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],
[
3.130700025,
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],
[
0,
0,
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],
[
3.130700025,
... | [
[
6.26140005,
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],
[
-3.8340017647067885e-16,
6.26140005,
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],
[
0,
0,
6.26140005
]
] | [
57,
57,
57,
49,
35,
35,
35
] | alex<agm002138997> | La3InBr3 | Pm-3m | Br-In-La | 7 | # generated using pymatgen
data_La3InBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26140005
_cell_length_b 6.26140005
_cell_length_c 6.26140005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001833 | null | null | 0.000027 | 4,117.321818 | 24.276819 |
[
[
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],
[
0,
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0
],
[
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],
[
2.842842680879749,
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],
[
3.5609542405215224,
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... | [
[
4.49675778207059,
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],
[
1.593019319460834,
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],
[
0,
0,
5.37839165
]
] | [
24,
28,
9,
9,
9,
9,
9,
9
] | mp-690539 | CrNiF6 | R-3 | Cr-F-Ni | 8 | # generated using pymatgen
data_CrNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11026585
_cell_length_b 5.11026585
_cell_length_c 5.37839165
_cell_angle_alpha 61.63584513
_cell_angle_beta 61.63584513
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.039267 | 2,101.699789 | 26.183912 |
[
[
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],
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],
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1.9455379082007977,
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],
[
4.30533452257257,
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],
... | [
[
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],
[
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],
[
0,
0,
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]
] | [
47,
47,
32,
52,
52,
52
] | alex<agm003413863> | Ag2GeTe3 | Imm2 | Ag-Ge-Te | 6 | # generated using pymatgen
data_Ag2GeTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51391306
_cell_length_b 6.41217970
_cell_length_c 7.74932090
_cell_angle_alpha 114.43906600
_cell_angle_beta 106.93255007
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | -0.000034 | 3,450.31047 | 34.990128 |
[
[
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],
[
0.3015159224880724,
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],
[... | [
[
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],
[
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],
[
0,
0,
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]
] | [
47,
32,
32,
32,
52,
52,
52,
52
] | alex<agm003555291> | AgGe3Te4 | Imm2 | Ag-Ge-Te | 8 | # generated using pymatgen
data_AgGe3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96558606
_cell_length_b 6.02692506
_cell_length_c 7.28887164
_cell_angle_alpha 114.42069499
_cell_angle_beta 114.15619884
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.06323 | null | null | -0 | 3,666.666762 | 41.426758 |
[
[
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[
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[
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],
[
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0.74080180769645... | [
[
5.745986740000001,
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],
[
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],
[
0,
0,
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]
] | [
58,
58,
58,
58,
13,
13,
13,
13,
13,
13,
46,
46
] | alex<agm002195943> | Ce2Al3Pd | P6_3/mmc | Al-Ce-Pd | 12 | # generated using pymatgen
data_Ce2Al3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74598674
_cell_length_b 5.74598674
_cell_length_c 8.45843761
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.007915 | 3,851.661357 | 89.27919 |
[
[
0,
0,
0
],
[
4.128107506714289,
1.4429691558977134,
1.4109904225539225
],
[
2.373889074023827,
2.8859383117954267,
5.405346846724949
],
[
0.6196706413333648,
4.32890746769314,
1.4109904217249483
],
[
4.161693260575562,
5.012809625382809,
... | [
[
5.882325939404752,
0,
-2.5833660016171027
],
[
-1.1345477913570974,
5.771876623590853,
-2.583366003275051
],
[
0,
0,
7.9887128491710255
]
] | [
47,
47,
32,
32,
52,
52,
52,
52
] | alex<agm002833320> | AgGeTe2 | I-42d | Ag-Ge-Te | 8 | # generated using pymatgen
data_AgGeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42460414
_cell_length_b 6.42460414
_cell_length_c 7.98871285
_cell_angle_alpha 113.70984372
_cell_angle_beta 113.70984372
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.084368 | null | null | 0 | 3,533.354387 | 34.172821 |
[
[
-2.360820482515855e-16,
3.8555124369892613,
6.528673694874602
],
[
2.60000856,
0.3711512919892611,
0.5709641651253976
],
[
-4.5392672555872364e-17,
0.7413186003911741,
4.1339645667617875
],
[
2.6000085599999996,
4.225679745391174,
2.9656732932382126
],... | [
[
5.20001712,
0,
3.184092160759719e-16
],
[
-4.2671117232976566e-16,
6.96872229,
4.2671117232976566e-16
],
[
0,
0,
7.09963786
]
] | [
47,
47,
32,
32,
52,
52,
52,
52
] | alex<agm003611993> | AgGeTe2 | Pmn2_1 | Ag-Ge-Te | 8 | # generated using pymatgen
data_AgGeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20001712
_cell_length_b 6.96872229
_cell_length_c 7.09963786
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076006 | null | null | 0.00001 | 3,533.354387 | 32.26825 |
[
[
4.379415458533224,
2.5498171252251707,
19.138927663172666
],
[
3.7444780949433545,
2.1801389847390418,
5.431624685266061
],
[
2.6803753618511017,
1.5605888649734523,
14.884513619368366
],
[
2.0454379982612325,
1.1909107244873232,
1.1772106414617622
],
... | [
[
4.30140447238115,
0,
0.4842050373172128
],
[
2.123448984413306,
3.740727849712494,
0.4842050373172128
],
[
0,
0,
19.34772823
]
] | [
47,
47,
47,
47,
32,
32,
52,
52,
52,
52,
52
] | alex<agm003361411> | Ag4Ge2Te5 | R-3m | Ag-Ge-Te | 11 | # generated using pymatgen
data_Ag4Ge2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32857193
_cell_length_b 4.32857193
_cell_length_c 19.34772823
_cell_angle_alpha 83.57730618
_cell_angle_beta 83.57730618
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.074072 | null | null | -0 | 3,298.032258 | 45.674313 |
[
[
3.7802160702023526,
6.601830235797785,
6.357169888621336e-16
],
[
7.45025129027057,
5.250116559661405,
6.623028779136425
],
[
3.7002027852705703,
2.5604495503385962,
6.553179240863575
],
[
0.03016756520235283,
1.208735874202215,
4.39206934
],
[
3... | [
[
7.50009701,
0,
4.592484898295567e-16
],
[
-4.782592393070147e-16,
7.81056611,
4.782592393070147e-16
],
[
0,
0,
8.78413868
]
] | [
47,
47,
47,
47,
47,
47,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] | alex<agm003555292> | Ag3GeTe4 | Pmn2_1 | Ag-Ge-Te | 16 | # generated using pymatgen
data_Ag3GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50009701
_cell_length_b 7.81056611
_cell_length_c 8.78413868
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004693 | null | null | -0 | 3,410.401871 | 39.527233 |
[
[
5.8695406592726735,
2.625946986295641,
8.451604710506308
],
[
3.7491534869666636,
5.329049317128241,
6.001961336971985
],
[
4.290405946763409,
1.252031793616375,
4.787966187396752
],
[
2.1700187744573998,
3.9551341244489753,
2.3383228138624297
],
[
... | [
[
5.3597062902450014,
0,
2.3895929157010825
],
[
2.6798531434850705,
6.581081110744616,
1.1947964572507856
],
[
0,
0,
7.205538151416871
]
] | [
47,
47,
47,
47,
32,
52,
52,
52,
52,
52
] | alex<agm003658670> | Ag4GeTe5 | I4/m | Ag-Ge-Te | 10 | # generated using pymatgen
data_Ag4GeTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86827111
_cell_length_b 7.20553815
_cell_length_c 7.20553815
_cell_angle_alpha 80.45533544
_cell_angle_beta 65.97058399
_cell_angle_gamma 65.97058399
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046375 | null | null | -0.000419 | 3,386.9491 | 51.326366 |
[
[
2.289645965456928,
3.961416995,
-0.06501563168054852
],
[
2.2896459654569283,
0,
-0.06501563168054876
],
[
3.1906081439530336,
1.9807084975,
3.6834438727065786
],
[
1.3886837869608228,
5.9421254925,
6.510682143932324
],
[
1.5284740458119774,
... | [
[
4.579291930913857,
0,
-0.13003126336109752
],
[
-4.851336643014677e-16,
7.92283399,
4.851336643014677e-16
],
[
0,
0,
10.32415728
]
] | [
47,
47,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] | alex<agm003742390> | AgGeTe4 | P2_1/m | Ag-Ge-Te | 12 | # generated using pymatgen
data_AgGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58113771
_cell_length_b 7.92283399
_cell_length_c 10.32415728
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.62650499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.086576 | null | null | 0.000008 | 4,038.15077 | 21.097437 |
End of preview. Expand in Data Studio
Dataset Name
Alex-MP-20-polymorph-split
Citation
Please cite Martirossyan et al. (https://arxiv.org/abs/2509.12178) if your work utilizes this dataset.
Description
A new split for performing crystal structure prediction on the Alex-MP-20 dataset (https://github.com/microsoft/mattergen/tree/main/data-release/alex-mp) which contains structures from MP-20 (Jain 2013, doi: 10.1063/1.4812323) and Alexandria (Schmidt 2022, doi: 10.24435/materialscloud:m7-50).
This dataset ensures that structures of the same composition remain together in the same split.
Contents:
train: 405,073 structures
test: 135,116 structures
val: 135,015 structures
License
CC-BY-4.0
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