pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | 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 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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1,
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[
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[
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[
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1,
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[
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[
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[
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77
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3.1536004... | [
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[
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[
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1,
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] | mp-1206921 | P-62m | As-Pd-Ti | 0.023612 | 0 | null | 0.000048 | 5,355.966574 | 147.720413 |
[
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[
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[
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2.... | [
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1,
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] | mp-1209866 | R3m | F-Nd-Zr | 0.002588 | 5.7436 | null | -0.000003 | 2,256.628155 | 55.511688 |
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1,
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] | mp-1209895 | P2_1 | F-Nd-Zr | 0 | 5.9106 | null | 0.000003 | 2,398.708824 | 36.749855 |
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[
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3.556... | [
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1,
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] | mp-1005 | Pnma | Fe-P | 0 | 0 | 159.229171 | 0.017586 | 2,720.024805 | 162.174164 |
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[
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22
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1,
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] | alex<agm003285620> | P-1 | Ti-Zr | 0.01608 | null | null | 0.000035 | 2,525.303867 | 106.138908 |
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[
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-6.9417752405... | [
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] | [
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] | alex<agm003691865> | R-3 | Ca-Li-Mg | 0.07727 | null | null | -0.000021 | 1,299.451008 | 23.251745 |
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[
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3.4617... | [
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25,
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14
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1,
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] | mp-13473 | I4/mmm | Mn-Si-Sm | 0 | 0 | null | 0.043558 | 2,275.751665 | 117.212143 |
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[
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] | mp-1210052 | I4/mcm | Br-F-Na | 0 | 2.9542 | null | -0.000001 | 3,783.51394 | 27.754744 |
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] | alex<agm003752623> | I-4m2 | Br-F-Na | 0.043122 | null | null | 0 | 3,783.51394 | 27.504612 |
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2.834238029975,
2.017973002644056
],
[
5.666338443422378,
2.845426970025,
6.0604945807487764
],
[
2.826694834282349,
5.674070529975,
2.02126078905236
],
[
2.852592383997706,
0.005594470025,
6.057206794340471
],
[
0,
0,
... | [
[
5.679287218280056,
0,
0.008460413392831078
],
[
-3.477791781239626e-16,
5.679665,
3.477791781239626e-16
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[
0,
0,
8.07000717
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] | [
38,
38,
38,
38,
3,
3,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1208808 | P4/mnc | Li-O-Sr-Te | 0.019228 | 0 | null | 0.007691 | 3,026.561854 | 113.817009 |
[
[
0.6798967247302644,
2.8732152225000003,
3.223311227045767
],
[
3.070378036925717,
0.9577384075,
5.393976420611941
],
[
2.81227613974331,
2.8732152225000003,
4.120065925845025
],
[
0.9379986219126716,
0.9577384075,
4.497221721812682
],
[
1.4690637... | [
[
3.750274761655982,
0,
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],
[
-2.345782550330717e-16,
3.83095363,
2.345782550330717e-16
],
[
0,
0,
9.37421302
]
] | [
20,
20,
1,
1,
35,
35
] | [
1,
1,
1
] | alex<agm002075010> | Cmcm | Br-Ca-H | 0.034089 | null | null | -0.000018 | 5,096.219433 | 30.433025 |
[
[
2.4685052508623753,
3.4906233862169405,
7.102118529070165
],
[
4.1068620308110955,
1.1774946938544832,
4.2468783666270395
],
[
0.8262472853082755,
2.334059040035712,
4.262109047994146
],
[
2.46143635552846,
0,
1.4123893998544559
],
[
4.9806057312... | [
[
4.92287271105692,
0,
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[
1.652494570616551,
4.668118080071424,
2.8221696759882935
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[
0,
0,
5.70204842
]
] | [
38,
38,
3,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004934566> | C2/m | Li-O-Sr-Te | 0.014853 | null | null | 0.007627 | 3,026.561854 | 106.670357 |
[
[
-5.454522357190183,
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],
[
-1.6239364085804848,
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[
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[
-5.188099153053574,
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... | [
[
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[
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0,
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[
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0,
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38,
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3,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004975796> | C2/c | Li-O-Sr-Te | 0.097958 | null | null | -0.000042 | 3,568.062807 | 58.600479 |
[
[
0.10311454910771552,
3.3264521339,
5.912860040682727
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[
5.403082338152161,
2.5204558661,
2.007172791335582
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[
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],
[
2.856212992737654,
5.4439098661,
1.9792069766918816
],
[
0,
0,
3.94... | [
[
5.506196887259877,
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[
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[
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] | [
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30,
30,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1209914 | P2_1/c | Nd-O-Pt-Zn | 0.017234 | 1.7003 | null | -0.000001 | 4,406.135354 | 151.187225 |
[
[
-4.842990351466742,
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[
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[
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[
0,
0,
0
],
[
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-3.5354456436... | [
[
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[
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0,
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[
0,
0,
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] | [
60,
60,
30,
78,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002366377> | R-3 | Nd-O-Pt-Zn | 0.055649 | null | null | -0 | 4,406.135354 | 150.740128 |
[
[
1.9681735249999999,
1.968173525,
5.6368357156238025
],
[
1.9681735249999999,
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[
1.9681735249999999,
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2.4103174075578133e-16
],
[
0,
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[
0,
0,
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[
... | [
[
3.93634705,
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],
[
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3.93634705,
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[
0,
0,
15.33355192
]
] | [
37,
37,
57,
41,
41,
17,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1209483 | P4/mmm | Cl-La-Nb-O-Rb | 0.090493 | 1.349 | null | null | 4,976.733255 | 74.940895 |
[
[
0,
0,
0
],
[
-1.9402522050000002,
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[
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[
0,
0,
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]
] | [
[
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[
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3.360615398557545,
2.376123652391844e-16
],
[
0,
0,
-4.264607
]
] | [
71,
9,
9,
9
] | [
1,
1,
1
] | mp-1207204 | P-3m1 | F-Lu | 0.056176 | 7.4832 | null | -0 | 2,706.865551 | 105.920563 |
[
[
0.16889604140002068,
5.18498505882181,
1.6949184750000001
],
[
2.201206808599979,
2.18716366382181,
1.6949184750000001
],
[
4.571309658599978,
0.81065773117819,
5.084755425
],
[
2.5389988914000208,
3.80847912617819,
5.084755425
],
[
1.64128190820... | [
[
4.7402057,
0,
2.902538868902519e-16
],
[
-3.671272375802203e-16,
5.99564279,
3.671272375802203e-16
],
[
0,
0,
6.7796739
]
] | [
71,
71,
71,
71,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1210810 | Pnma | F-Lu | 0.032268 | null | null | null | 2,706.865551 | 93.580154 |
[
[
-1.4491875305739403,
-0.9623469941548181,
-5.046508976935818
],
[
-7.254648800423211,
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],
[
-6.350499460780226,
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-5.709846741186739
],
[
-2.8632812928402616,
-0.40721097063167144,
-7.2770351846019... | [
[
-2.432829981527685,
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],
[
-6.271006349469466,
0,
-2.9686589754309556
],
[
0,
0,
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]
] | [
45,
45,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002308896> | R-3 | I-Rh | 0.000027 | null | null | 0 | 5,480.903069 | 5.943547 |
[
[
1.0149043924999999,
1.9337289501381287,
0.6777846809026034
],
[
3.0447131775000003,
3.4043181018134248,
3.376932559301909
],
[
1.0149043924999999,
3.0586290572744503,
2.595261500443226
],
[
3.0447131775000003,
2.2794179946771034,
1.4594557397612862
],
... | [
[
4.05961757,
0,
2.485798831431428e-16
],
[
-3.2686111179352176e-16,
5.338047051951554,
-2.477409539795488
],
[
0,
0,
6.53212678
]
] | [
20,
20,
1,
1,
35,
35
] | [
1,
1,
1
] | alex<agm002074994> | P2_1/m | Br-Ca-H | 0.080702 | null | null | 0.000008 | 5,096.219433 | 31.798162 |
[
[
0.6055064593787096,
0.6470959272813717,
2.3510289109313875
],
[
3.206942307573708,
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4.559412490455349
],
[
3.6860055194045054,
1.90202615789289,
6.419494152080105
],
[
1.9062243834762085,
0,
7.401388650693368
],
[
1.28095831739... | [
[
0.252886495095824,
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0.9818944986132635
],
[
3.8124487669524174,
0,
-0.9818944986132635
],
[
-0.252886495095824,
3.80405231578578,
6.910441401386737
]
] | [
22,
22,
22,
22,
51,
51
] | [
1,
1,
1
] | mp-1206780 | I4/mmm | Sb-Ti | 0 | 0 | null | 0.000123 | 2,607.696764 | 108.92115 |
[
[
0.4765801383973454,
0.5476285456539944,
1.2825680452288826
],
[
2.8349128147729252,
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2.5581147078758493
],
[
1.4271313906688703,
1.6398876599375913,
3.8406827531047316
]
] | [
[
0.45723017183252984,
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1.2304935968952686
],
[
3.311492953170271,
0,
-1.2304935968952686
],
[
-0.45723017183252984,
3.2797753198751827,
3.8406827531047316
]
] | [
22,
22,
51
] | [
1,
1,
1
] | alex<agm001850177> | I4/mmm | Sb-Ti | 0.040938 | null | null | 0.008904 | 2,607.696764 | 116.885391 |
[
[
-2.838155322421411,
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],
[
-2.898063961376034,
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[
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],
[
-0.9751535995974813,
-2.8971632080190597,
-0.0665422635... | [
[
-0.0035793187607828713,
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],
[
-3.869638242212732,
0,
-0.06654226358838802
],
[
0,
0,
-7.59539853
]
] | [
22,
22,
22,
22,
51,
51
] | [
1,
1,
1
] | alex<agm002322269> | C2/m | Sb-Ti | 0.01244 | null | null | 0.001032 | 2,607.696764 | 110.955132 |
[
[
2.374114375,
0,
1.860866052364324
],
[
2.374114375,
2.85586651,
7.080443038189579
],
[
2.3741143749999996,
4.212881574125085,
4.390214740543154
],
[
2.374114375,
1.3983259157175278,
9.762637728616209
],
[
2.374114375,
1.4988514458749143,
... | [
[
4.74822875,
0,
2.907451570153469e-16
],
[
-3.4974277802636224e-16,
5.71173302,
3.4974277802636224e-16
],
[
0,
0,
10.44112087
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
51,
51,
51
] | [
1,
1,
1
] | mp-1217255 | Pmm2 | Sb-Ti | 0.03363 | 0 | null | null | 2,265.79245 | 116.551613 |
[
[
2.608731,
1.3043655,
2.3960805517398556e-16
],
[
2.6087309999999997,
3.9130965,
3.993467586233093e-16
],
[
1.3043655,
0,
2.608731
],
[
3.9130965,
0,
2.6087310000000006
],
[
-1.5973870344932371e-16,
2.608731,
1.3043655000000003
],
[
... | [
[
5.217462,
0,
3.1947740689864743e-16
],
[
-3.1947740689864743e-16,
5.217462,
3.1947740689864743e-16
],
[
0,
0,
5.217462
]
] | [
22,
22,
22,
22,
22,
22,
51,
51
] | [
1,
1,
1
] | mp-1412 | Pm-3n | Sb-Ti | 0 | 0 | 119.822379 | 0.001017 | 2,425.92393 | 121.947342 |
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