mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3
values | is_li_containing bool 2
classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2
classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1173210 | [
"N",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
[
0.13149599730968475,
0.5,
0.4454270005226135
],
[
0.13765199482440948,
0,
0.9971960186958313
],
[
0.36850398778915405,
0,
0.5545729994773865
],
[
0.3623479902744293,
0.5,
0.0028039999306201935
],
[
0.631496012210846,
0,
0.4454270005226135... | {
"a": 13.609370231628418,
"b": 3.9154560565948486,
"c": 6.5601606369018555,
"alpha": 90,
"beta": 116.3460922241211,
"gamma": 90
} | 12 | Sr4N3 | hard_negative | false | null | 0 | 0.145913 | -0.52426 | true | [
"metallic"
] | null |
mp-1173444 | [
"P",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 56 | 2 | [
[
0.9475190043449402,
0.5,
0.8554549813270569
],
[
0.09732899814844131,
0,
0.6928759813308716
],
[
0.1543779969215393,
0.5,
0.5504239797592163
],
[
0.8456220030784607,
0.5,
0.4495759904384613
],
[
0.9026709794998169,
0,
0.30712398886680603
... | {
"a": 10.957508087158203,
"b": 3.371203899383545,
"c": 41.078712463378906,
"alpha": 90,
"beta": 95.05045318603516,
"gamma": 90
} | 12 | Rb3P11 | hard_negative | false | null | 0 | 0.273838 | -0.043511 | true | [
"metallic"
] | null |
mp-1173647 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7... | 74 | 2 | [
[
0.75,
0.25,
0
],
[
0.651308000087738,
0.7400760054588318,
0.19513900578022003
],
[
0.04799100011587143,
0.23796699941158295,
0.40405699610710144
],
[
0.04799100011587143,
0.7620329856872559,
0.40405699610710144
],
[
0.9520090222358704,
0.7620... | {
"a": 15.335009574890137,
"b": 6.271096229553223,
"c": 10.358171463012695,
"alpha": 90,
"beta": 119.6934585571289,
"gamma": 90
} | 12 | Nb20N17 | hard_negative | false | null | 0 | 0.125333 | -1.057269 | true | [
"metallic"
] | null |
mp-1178232 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.2688150107860565,
0.5,
0.25140801072120667
],
[
0.7311850190162659,
0.5,
0.7485920190811157
],
[
0.7688149809837341,
0,
0.25140801072120667
... | {
"a": 5.349654674530029,
"b": 3.1546289920806885,
"c": 5.332451343536377,
"alpha": 90,
"beta": 108.79386901855469,
"gamma": 90
} | 12 | FeO | hard_negative | false | null | 0 | 0.012036 | -1.469483 | true | [
"oxide",
"metallic"
] | null |
mp-1178763 | [
"S",
"V"
] | [
23,
23,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.6378464698791504,
0.5,
0.872422993183136
],
[
0.8621535301208496,
0,
0.12757697701454163
],
[
0.1378464549779892,
0,
0.872422993183136
],
[
0.3621535301208496,
0.5,
0.12757697701454163
]
] | {
"a": 5.652336597442627,
"b": 3.263169288635254,
"c": 11.253865242004395,
"alpha": 90,
"beta": 96.51860809326172,
"gamma": 90
} | 12 | VS2 | hard_negative | false | null | 0 | 0.019069 | -1.181917 | true | [
"sulfide",
"metallic"
] | null |
mp-1178766 | [
"Zn",
"Br"
] | [
30,
30,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.7333869934082031,
0,
0.2083970010280609
],
[
0.2666130065917969,
0,
0.7916030287742615
],
[
0.23338699340820312,
0.5,
0.2083970010280609
],
[
0.7666130065917969,
0.5,
0.7916030287742615
]
... | {
"a": 6.320939540863037,
"b": 4.281064033508301,
"c": 7.065622329711914,
"alpha": 90,
"beta": 100.1131362915039,
"gamma": 90
} | 12 | ZnBr2 | general_inorganic | false | null | 3.178 | 0.109785 | -1.157874 | false | [
"halide"
] | null |
mp-1178810 | [
"V",
"Ir"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
... | 64 | 2 | [
[
0.6344404816627502,
0.6298655271530151,
0.7192479968070984
],
[
0.6344404816627502,
0.37013450264930725,
0.7192479968070984
],
[
0.13770850002765656,
0.37994349002838135,
0.737313985824585
],
[
0.13770850002765656,
0.6200565099716187,
0.737313985824585
... | {
"a": 13.265569686889648,
"b": 11.134803771972656,
"c": 6.642022609710693,
"alpha": 90,
"beta": 114.63726806640625,
"gamma": 90
} | 12 | VIr | hard_negative | false | null | 0 | 0.015866 | -0.592718 | true | [
"metallic"
] | null |
mp-1178827 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0,
0,
0.5
],
[
0.1728139966726303,
0,
0.3433850109577179
],
[
0.3271859884262085,
0.5,
0.6566150188446045
],
[
0.5,
0.5,
0.5
],
[
0.6728140115737915,
0.5,
0.3433850109577179
],
[
0.8271859884262085,
0,
0.6566150188446045
... | {
"a": 19.654537200927734,
"b": 2.8367879390716553,
"c": 5.136741638183594,
"alpha": 90,
"beta": 102.78661346435547,
"gamma": 90
} | 12 | V3O8 | hard_negative | false | null | 0 | 0.205457 | -1.979518 | true | [
"oxide",
"metallic"
] | null |
mp-1179239 | [
"Fe",
"Tb"
] | [
65,
65,
65,
65,
26,
26,
26,
26,
26,
26,
26,
26
] | 12 | 2 | [
[
0.7525500059127808,
0.5,
0.6281960010528564
],
[
0.24744999408721924,
0.5,
0.37180399894714355
],
[
0.25255000591278076,
0,
0.6281960010528564
],
[
0.7474499940872192,
0,
0.37180399894714355
],
[
0,
0,
0.5
],
[
0.25,
0.75,
... | {
"a": 10.62195873260498,
"b": 10.359673500061035,
"c": 2.752016544342041,
"alpha": 90,
"beta": 102.88760375976562,
"gamma": 90
} | 12 | TbFe2 | hard_negative | false | null | 0 | 1.642853 | 1.586616 | true | [
"metallic"
] | null |
mp-1179488 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 168 | 2 | [
[
0.9100840091705322,
0.32578301429748535,
0.00392899988219142
],
[
0.5899159908294678,
0.17421700060367584,
0.9960709810256958
],
[
0.6469684839248657,
0.6650145053863525,
0.2688809931278229
],
[
0.8559805154800415,
0.36443251371383667,
0.1472930014133453... | {
"a": 16.665630340576172,
"b": 9.228839874267578,
"c": 18.960420608520508,
"alpha": 90,
"beta": 103.66161346435547,
"gamma": 90
} | 12 | SiO2 | general_inorganic | false | null | 0.1419 | 1.100395 | -2.172436 | false | [
"oxide",
"silicate"
] | null |
mp-1179520 | [
"Sc",
"Ga"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
[
0.5,
0.6823077201843262,
0.5
],
[
0.5,
0.31769225001335144,
0.5
],
[
0.6231764554977417,
0.12030217796564102,
0.2425793558359146
],
[
0.6231764554977417,
0.8796977996826172,
0.2425793558359146
],
[
0.3768235146999359,
0.8796977996826172,
... | {
"a": 8.065616607666016,
"b": 13.9627103805542,
"c": 5.960648536682129,
"alpha": 90,
"beta": 91.56229400634766,
"gamma": 90
} | 12 | Sc5Ga3 | hard_negative | false | null | 0 | 0.007126 | -0.590181 | true | [
"metallic"
] | null |
mp-1179538 | [
"N",
"Sr"
] | [
38,
38,
38,
38,
7,
7
] | 6 | 2 | [
[
0.4620710015296936,
0,
0.32828399538993835
],
[
0.5379289984703064,
0,
0.6717159748077393
],
[
0.9620710015296936,
0.5,
0.32828399538993835
],
[
0.037928998470306396,
0.5,
0.6717159748077393
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 25.30263328552246,
"b": 16.378055572509766,
"c": 13.05378246307373,
"alpha": 90,
"beta": 103.4130630493164,
"gamma": 90
} | 12 | Sr2N | general_inorganic | false | null | 0.1112 | 3.269897 | 2.597931 | false | null | null |
mp-1179586 | [
"Zn",
"U"
] | [
92,
92,
92,
92,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 38 | 2 | [
[
0.6551079750061035,
0,
0.6466779708862305
],
[
0.3448919951915741,
0,
0.35332199931144714
],
[
0.1551080048084259,
0.5,
0.6466779708862305
],
[
0.8448920249938965,
0.5,
0.35332199931144714
],
[
0.19808200001716614,
0,
0.9057000279426575
... | {
"a": 18.522369384765625,
"b": 32.27022933959961,
"c": 12.685159683227539,
"alpha": 90,
"beta": 107.98977661132812,
"gamma": 90
} | 12 | U2Zn17 | hard_negative | false | null | 0.0277 | 1.575482 | 1.510658 | false | null | null |
mp-1179649 | [
"As",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
33,
33,
33,
33,
33,
33
] | 14 | 2 | [
[
0.2709450125694275,
0,
0.2714810073375702
],
[
0.7290549874305725,
0,
0.7285190224647522
],
[
0.5741360187530518,
0,
0.5741729736328125
],
[
0.42586401104927063,
0,
0.4258269965648651
],
[
0.7709450125694275,
0.5,
0.2714810073375702
],
... | {
"a": 19.7794189453125,
"b": 12.177563667297363,
"c": 12.846220016479492,
"alpha": 90,
"beta": 116.27101135253906,
"gamma": 90
} | 12 | Sn4As3 | hard_negative | false | null | 0 | 1.311475 | 1.261015 | true | [
"metallic"
] | null |
mp-1179684 | [
"S",
"Rb"
] | [
37,
37,
16,
16
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 11.76645565032959,
"b": 12.86697769165039,
"c": 6.3538432121276855,
"alpha": 90,
"beta": 109.42739868164062,
"gamma": 90
} | 12 | RbS | general_inorganic | false | null | 0.3291 | 0.997451 | -0.162014 | false | [
"sulfide"
] | null |
mp-1179688 | [
"P",
"Rb"
] | [
37,
37,
15,
15
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | {
"a": 8.608783721923828,
"b": 4.891329765319824,
"c": 5.066702365875244,
"alpha": 90,
"beta": 125.09870910644531,
"gamma": 90
} | 12 | RbP | hard_negative | false | null | 0 | 0.987887 | 0.62849 | true | [
"metallic"
] | null |
mp-1179938 | [
"Cl",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 36 | 2 | [
[
0.5122269988059998,
0,
0.12655499577522278
],
[
0.4512214958667755,
0.41857850551605225,
0.6162390112876892
],
[
0.9512215256690979,
0.08142150193452835,
0.6162390112876892
],
[
0.48777300119400024,
0,
0.8734449744224548
],
[
0.04877850040793419,... | {
"a": 8.716986656188965,
"b": 16.16155242919922,
"c": 9.89763069152832,
"alpha": 90,
"beta": 99.23518371582031,
"gamma": 90
} | 12 | PtCl2 | hard_negative | false | null | 0 | 0.579466 | 0.104402 | true | [
"halide",
"metallic"
] | null |
mp-11800 | [
"Co",
"Se"
] | [
27,
27,
27,
27,
27,
27,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
[
0.745274543762207,
0.5,
0.7559767961502075
],
[
0,
0.5,
0
],
[
0.754725456237793,
0,
0.2440231889486313
],
[
0.24527452886104584,
0,
0.7559767961502075
],
[
0.5,
0,
0
],
[
0.25472545623779297,
0.5,
0.2440231889486313
],
... | {
"a": 12.263761520385742,
"b": 3.5818932056427,
"c": 6.166352272033691,
"alpha": 90,
"beta": 120.08341979980469,
"gamma": 90
} | 12 | Co3Se4 | hard_negative | false | null | 0 | 0.045772 | -0.304041 | true | [
"metallic"
] | null |
mp-1180106 | [
"Na",
"S"
] | [
11,
11,
16,
16
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 10.649576187133789,
"b": 11.42762565612793,
"c": 5.266953945159912,
"alpha": 90,
"beta": 109.17791748046875,
"gamma": 90
} | 12 | NaS | general_inorganic | false | null | 0.3534 | 1.006065 | 0.001794 | false | [
"sulfide"
] | null |
mp-1180210 | [
"O",
"Na"
] | [
11,
11,
11,
11,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.07548200339078903,
0.5,
0.24481000006198883
],
[
0.9245179891586304,
0.5,
0.7551900148391724
],
[
0.5754820108413696,
0,
0.24481000006198883
],
[
0.42451798915863037,
0,
0.7551900148391724
],
[
0.3421359956264496,
0.5,
0.907274007797241... | {
"a": 14.805492401123047,
"b": 3.0816919803619385,
"c": 9.69732666015625,
"alpha": 90,
"beta": 130.00912475585938,
"gamma": 90
} | 12 | NaO5 | hard_negative | false | null | 0 | 0.355413 | -0.098451 | true | [
"oxide",
"metallic"
] | null |
mp-1180648 | [
"S",
"K"
] | [
19,
19,
16,
16
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 11.33080768585205,
"b": 12.279505729675293,
"c": 6.0316314697265625,
"alpha": 90,
"beta": 110.00293731689453,
"gamma": 90
} | 12 | KS | general_inorganic | false | null | 0.376 | 1.012541 | -0.086939 | false | [
"sulfide"
] | null |
mp-1181027 | [
"O",
"Hg"
] | [
80,
80,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.05519799888134003,
0.5,
0.6891930103302002
],
[
0.4448019862174988,
0,
0.3108069896697998
],
[
0.5551980137825012,
0,
0.6891930103302002
],
[
0.9448019862174988,
0.5,
0.3108069896697998
]
... | {
"a": 5.979559898376465,
"b": 4.318218231201172,
"c": 4.68017578125,
"alpha": 90,
"beta": 126.2986831665039,
"gamma": 90
} | 12 | HgO2 | hard_negative | false | null | 0.0534 | 0.36499 | -0.058382 | false | [
"oxide"
] | null |
mp-1181909 | [
"O",
"Ca"
] | [
20,
20,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.2518489956855774,
0,
0.7010669708251953
],
[
0.2481510043144226,
0.5,
0.2989329993724823
],
[
0.7518489956855774,
0.5,
0.7010669708251953
],
[
0.7481510043144226,
0,
0.2989329993724823
]
] | {
"a": 6.982659816741943,
"b": 3.6236019134521484,
"c": 3.6893882751464844,
"alpha": 90,
"beta": 115.49266052246094,
"gamma": 90
} | 12 | CaO2 | hard_negative | false | null | 0 | 0.28127 | -1.92529 | true | [
"oxide",
"metallic"
] | null |
mp-1181961 | [
"S",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 26 | 2 | [
[
0.5,
0.5,
0
],
[
0.7275269627571106,
0,
0.9925577044487
],
[
0.7724730372428894,
0.5,
0.007442315109074116
],
[
0,
0.27214115858078003,
0.5
],
[
0.5,
0.22785882651805878,
0.5
],
[
0,
0,
0
],
[
0.22752699255943298,
... | {
"a": 11.155877113342285,
"b": 6.8683013916015625,
"c": 8.075788497924805,
"alpha": 90,
"beta": 132.32566833496094,
"gamma": 90
} | 12 | Cr5S8 | hard_negative | false | null | 0 | 0 | -0.97872 | true | [
"sulfide",
"metallic"
] | null |
mp-1182123 | [
"Sb",
"Ba"
] | [
56,
56,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.8413619995117188,
0.5,
0.45110100507736206
],
[
0.6586380004882812,
0,
0.5488989949226379
],
[
0.34136199951171875,
0,
0.45110100507736206
],
[
0.15863800048828125,
0.5,
0.5488989949226379
... | {
"a": 9.442288398742676,
"b": 4.854757785797119,
"c": 4.936568260192871,
"alpha": 90,
"beta": 95.06288146972656,
"gamma": 90
} | 12 | BaSb2 | hard_negative | false | null | 0 | 0.069837 | -0.780206 | true | [
"metallic"
] | null |
mp-1182583 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
34,
34,
34,
34,
34,
34
] | 10 | 2 | [
[
0.2577210068702698,
0,
0.06136099994182587
],
[
0.24227899312973022,
0.5,
0.9386389851570129
],
[
0.7577210068702698,
0.5,
0.06136099994182587
],
[
0.7422789931297302,
0,
0.9386389851570129
],
[
0,
0,
0
],
[
0.09910599887371063,
... | {
"a": 11.727248191833496,
"b": 6.182133674621582,
"c": 6.825545310974121,
"alpha": 90,
"beta": 118.95500183105469,
"gamma": 90
} | 12 | Bi2Se3 | hard_negative | false | null | 0 | 0.688282 | 0.254205 | true | [
"metallic"
] | null |
mp-1182783 | [
"Te",
"Bi"
] | [
83,
83,
83,
83,
52,
52,
52,
52,
52,
52
] | 10 | 2 | [
[
0.24052199721336365,
0,
0.9984520077705383
],
[
0.759477972984314,
0,
0.0015480000292882323
],
[
0.740522027015686,
0.5,
0.9984520077705383
],
[
0.25947800278663635,
0.5,
0.0015480000292882323
],
[
0,
0,
0
],
[
0.4058719873428345,... | {
"a": 13.588053703308105,
"b": 5.729815483093262,
"c": 10.269670486450195,
"alpha": 90,
"beta": 116.2039794921875,
"gamma": 90
} | 12 | Bi2Te3 | general_inorganic | false | null | 0.4617 | 0.634272 | 0.359871 | false | null | null |
mp-1183089 | [
"Mg",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
12,
12,
12,
12
] | 12 | 2 | [
[
0.14809471368789673,
0,
0.571234405040741
],
[
0.35190528631210327,
0.5,
0.42876556515693665
],
[
0.15225735306739807,
0,
0.0789443776011467
],
[
0.34774264693260193,
0.5,
0.9210556149482727
],
[
0.6480947136878967,
0.5,
0.571234405040741... | {
"a": 14.33620834350586,
"b": 4.126750469207764,
"c": 8.27031421661377,
"alpha": 90,
"beta": 106.76829528808594,
"gamma": 90
} | 12 | Ac2Mg | hard_negative | false | null | 0 | 0.020178 | -0.019751 | true | [
"metallic"
] | null |
mp-1183839 | [
"Mg",
"Dy"
] | [
66,
66,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.1748560070991516,
0,
0.327223002910614
],
[
0.3273884952068329,
0.5,
0.15583500266075134
],
[
0.5,
0,
0
],
[
0.17261150479316711,
0,
0.844165027141571
],
[
0.3251439929008484,
... | {
"a": 11.842144012451172,
"b": 3.6739931106567383,
"c": 7.163857460021973,
"alpha": 90,
"beta": 107.93079376220703,
"gamma": 90
} | 12 | DyMg5 | hard_negative | false | null | 0 | 0.053063 | 0.020397 | true | [
"metallic"
] | null |
mp-1183959 | [
"Mg",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
12,
12,
12,
12
] | 12 | 2 | [
[
0.6604864597320557,
0.5,
0.09254665672779083
],
[
0.9894478917121887,
0.5,
0.2905287444591522
],
[
0.01055208034813404,
0.5,
0.7094712853431702
],
[
0.33951354026794434,
0.5,
0.9074533581733704
],
[
0.16048644483089447,
0,
0.0925466567277... | {
"a": 12.761015892028809,
"b": 3.881074905395508,
"c": 9.419645309448242,
"alpha": 90,
"beta": 112.39142608642578,
"gamma": 90
} | 12 | Eu2Mg | hard_negative | false | null | 0 | 0.041312 | -0.001634 | true | [
"metallic"
] | null |
mp-1184866 | [
"Mg",
"Ho"
] | [
67,
67,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.32485947012901306,
0.5,
0.6715227365493774
],
[
0.1723121553659439,
0,
0.8456599712371826
],
[
0,
0.5,
0
],
[
0.3276878595352173,
0.5,
0.15434002876281738
],
[
0.1751405447721481... | {
"a": 11.78023910522461,
"b": 3.6670596599578857,
"c": 7.051960468292236,
"alpha": 90,
"beta": 107.93883514404297,
"gamma": 90
} | 12 | HoMg5 | hard_negative | false | null | 0 | 0.050191 | 0.024401 | true | [
"metallic"
] | null |
mp-1185756 | [
"Mg",
"Ag"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
47,
47,
47,
47
] | 12 | 2 | [
[
0.8572714924812317,
0,
0.45527300238609314
],
[
0.14272849261760712,
0,
0.5447270274162292
],
[
0.8360580205917358,
0,
0.8930040001869202
],
[
0.16394199430942535,
0,
0.10699599981307983
],
[
0.3572714924812317,
0.5,
0.45527300238609314
... | {
"a": 10.649565696716309,
"b": 3.2387659549713135,
"c": 7.348884582519531,
"alpha": 90,
"beta": 108.97661590576172,
"gamma": 90
} | 12 | Mg2Ag | hard_negative | false | null | 0 | 0.026463 | -0.12715 | true | [
"metallic"
] | null |
mp-1185777 | [
"Mg",
"Sc"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
21,
21,
21,
21
] | 12 | 2 | [
[
0.5279520153999329,
0.5,
0.3059845566749573
],
[
0.8057214021682739,
0.5,
0.3593670725822449
],
[
0.6942785978317261,
0,
0.6406329274177551
],
[
0.9720479846000671,
0,
0.6940154433250427
],
[
0.027951989322900772,
0,
0.3059845566749573
... | {
"a": 11.833803176879883,
"b": 3.193845272064209,
"c": 7.660135269165039,
"alpha": 90,
"beta": 104.69100189208984,
"gamma": 90
} | 12 | Mg2Sc | hard_negative | false | null | 0 | 0.019675 | -0.000121 | true | [
"metallic"
] | null |
mp-1185838 | [
"Mg",
"Pt"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
78,
78
] | 12 | 2 | [
[
0.661387026309967,
0,
0.2970770001411438
],
[
0,
0,
0.5
],
[
0.838612973690033,
0.5,
0.7029229998588562
],
[
0.644707977771759,
0,
0.8552839756011963
],
[
0.855292022228241,
0.5,
0.14471599459648132
],
[
0.16138699650764465,
0... | {
"a": 10.529789924621582,
"b": 3.3319358825683594,
"c": 7.369356632232666,
"alpha": 90,
"beta": 110.46817016601562,
"gamma": 90
} | 12 | Mg5Pt | hard_negative | false | null | 0 | 0.094787 | -0.279721 | true | [
"metallic"
] | null |
mp-1185840 | [
"Mg",
"Ag"
] | [
12,
12,
12,
12,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0.9782940149307251,
0.5,
0.2196190059185028
],
[
0.5217059850692749,
0,
0.7803810238838196
],
[
0.4782939851284027,
0,
0.2196190059185028
],
[
0.021705999970436096,
0.5,
0.7803810238838196
],
[
0.8530269861221313,
0,
0.4565249979496002
... | {
"a": 10.595133781433105,
"b": 3.0842580795288086,
"c": 7.110993385314941,
"alpha": 90,
"beta": 108.6461181640625,
"gamma": 90
} | 12 | MgAg2 | hard_negative | false | null | 0 | 0.017366 | -0.157109 | true | [
"metallic"
] | null |
mp-1185854 | [
"Mg",
"Au"
] | [
12,
12,
12,
12,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 2 | [
[
0.4815079867839813,
0.5,
0.7317910194396973
],
[
0.018492000177502632,
0,
0.2682090103626251
],
[
0.9815080165863037,
0,
0.7317910194396973
],
[
0.5184919834136963,
0.5,
0.2682090103626251
],
[
0.34996500611305237,
0,
0.9442300200462341
... | {
"a": 10.257475852966309,
"b": 3.0789599418640137,
"c": 7.398003101348877,
"alpha": 90,
"beta": 111.27336120605469,
"gamma": 90
} | 12 | MgAu2 | hard_negative | false | null | 0 | 0.022813 | -0.441394 | true | [
"metallic"
] | null |
mp-1185865 | [
"Mg",
"Ge"
] | [
12,
12,
12,
12,
32,
32,
32,
32
] | 8 | 2 | [
[
0.11910799890756607,
0,
0.29003599286079407
],
[
0.3808920085430145,
0.5,
0.7099639773368835
],
[
0.6191080212593079,
0.5,
0.29003599286079407
],
[
0.8808919787406921,
0,
0.7099639773368835
],
[
0.37412500381469727,
0,
0.2154099941253662
... | {
"a": 10.689279556274414,
"b": 3.1796040534973145,
"c": 4.839034080505371,
"alpha": 90,
"beta": 107.99758911132812,
"gamma": 90
} | 12 | MgGe | hard_negative | false | null | 0 | 0.140796 | -0.117126 | true | [
"metallic"
] | null |
mp-1185867 | [
"Mg",
"Ge"
] | [
12,
12,
12,
12,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.8152859807014465,
0,
0.34925299882888794
],
[
0.18471400439739227,
0,
0.6507470011711121
],
[
0.3152860105037689,
0.5,
0.34925299882888794
],
[
0.6847140192985535,
0.5,
0.6507470011711121
],
[
0.3803899884223938,
0.5,
0.9854400157928467... | {
"a": 11.042969703674316,
"b": 3.6996920108795166,
"c": 6.815164089202881,
"alpha": 90,
"beta": 118.17247009277344,
"gamma": 90
} | 12 | MgGe2 | hard_negative | false | null | 0 | 0.183822 | 0.011874 | true | [
"metallic"
] | null |
mp-1185877 | [
"Mg",
"Hg"
] | [
12,
12,
12,
12,
80,
80,
80,
80,
80,
80,
80,
80
] | 12 | 2 | [
[
0.3613957464694977,
0.5,
0.45898860692977905
],
[
0.13860425353050232,
0,
0.541011393070221
],
[
0.8613957166671753,
0,
0.45898860692977905
],
[
0.6386042833328247,
0.5,
0.541011393070221
],
[
0.306791216135025,
0.5,
0.8487948775291443
... | {
"a": 12.739225387573242,
"b": 3.402740716934204,
"c": 6.641098976135254,
"alpha": 90,
"beta": 111.86567687988281,
"gamma": 90
} | 12 | MgHg2 | hard_negative | false | null | 0 | 0.039178 | -0.092308 | true | [
"metallic"
] | null |
mp-1185905 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
49,
49,
49,
49,
49,
49,
49,
49
] | 12 | 2 | [
[
0.1406957507133484,
0.5,
0.03221254050731659
],
[
0.3593042492866516,
0,
0.9677874445915222
],
[
0.6406957507133484,
0,
0.03221254050731659
],
[
0.8593042492866516,
0.5,
0.9677874445915222
],
[
0.4756772220134735,
0.5,
0.704920768737793
... | {
"a": 12.948917388916016,
"b": 3.286168336868286,
"c": 7.161653518676758,
"alpha": 90,
"beta": 107.47493743896484,
"gamma": 90
} | 12 | MgIn2 | hard_negative | false | null | 0 | 0.043251 | -0.007424 | true | [
"metallic"
] | null |
mp-1185919 | [
"Mg",
"Pb"
] | [
12,
12,
12,
12,
82,
82,
82,
82
] | 8 | 2 | [
[
0.6250795722007751,
0.5,
0.3009040057659149
],
[
0.8749204277992249,
0,
0.6990960240364075
],
[
0.12507955729961395,
0,
0.3009040057659149
],
[
0.37492045760154724,
0.5,
0.6990960240364075
],
[
0.3801335096359253,
0,
0.20943647623062134
... | {
"a": 11.456864356994629,
"b": 3.5318410396575928,
"c": 5.296736240386963,
"alpha": 90,
"beta": 106.01425170898438,
"gamma": 90
} | 12 | MgPb | hard_negative | false | null | 0 | 0.024581 | -0.002699 | true | [
"metallic"
] | null |
mp-1185928 | [
"Mg",
"Pb"
] | [
12,
12,
12,
12,
82,
82,
82,
82,
82,
82,
82,
82
] | 12 | 2 | [
[
0.9712619781494141,
0.5,
0.1970590054988861
],
[
0.5287380218505859,
0,
0.8029410243034363
],
[
0.47126200795173645,
0,
0.1970590054988861
],
[
0.028737999498844147,
0.5,
0.8029410243034363
],
[
0.67644202709198,
0.5,
0.12688300013542175
... | {
"a": 13.08141040802002,
"b": 3.4873239994049072,
"c": 7.902812480926514,
"alpha": 90,
"beta": 106.55552673339844,
"gamma": 90
} | 12 | MgPb2 | hard_negative | false | null | 0 | 0.032977 | 0.01479 | true | [
"metallic"
] | null |
mp-1185946 | [
"Mg",
"Pt"
] | [
12,
12,
12,
12,
78,
78,
78,
78,
78,
78,
78,
78
] | 12 | 2 | [
[
0.9699234962463379,
0.5,
0.20450350642204285
],
[
0.03007650002837181,
0.5,
0.7954965233802795
],
[
0.4699234962463379,
0,
0.20450350642204285
],
[
0.5300765037536621,
0,
0.7954965233802795
],
[
0.8613914847373962,
0,
0.4810805022716522
... | {
"a": 10.242993354797363,
"b": 2.8551533222198486,
"c": 6.836024761199951,
"alpha": 90,
"beta": 106.4788818359375,
"gamma": 90
} | 12 | MgPt2 | hard_negative | false | null | 0 | 0.052846 | -0.559503 | true | [
"metallic"
] | null |
mp-1185956 | [
"Mg",
"Sc"
] | [
12,
12,
12,
12,
21,
21,
21,
21,
21,
21,
21,
21
] | 12 | 2 | [
[
0.8604506254196167,
0.5,
0.9746870994567871
],
[
0.6395493745803833,
0,
0.02531290054321289
],
[
0.3604505956172943,
0,
0.9746870994567871
],
[
0.1395493894815445,
0.5,
0.02531290054321289
],
[
0.5250764489173889,
0.5,
0.3068411946296692
... | {
"a": 11.956000328063965,
"b": 3.2717716693878174,
"c": 7.688035488128662,
"alpha": 90,
"beta": 104.13360595703125,
"gamma": 90
} | 12 | MgSc2 | hard_negative | false | null | 0 | 0.029344 | 0.000639 | true | [
"metallic"
] | null |
mp-1185973 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
50,
50,
50,
50
] | 8 | 2 | [
[
0.37326693534851074,
0,
0.23144713044166565
],
[
0.12673304975032806,
0.5,
0.7685528993606567
],
[
0.8732669353485107,
0.5,
0.23144713044166565
],
[
0.6267330646514893,
0,
0.7685528993606567
],
[
0.11145205050706863,
0,
0.2550338506698608... | {
"a": 11.322259902954102,
"b": 3.527449131011963,
"c": 5.030755519866943,
"alpha": 90,
"beta": 107.18792724609375,
"gamma": 90
} | 12 | MgSn | hard_negative | false | null | 0 | 0.031658 | -0.093666 | true | [
"metallic"
] | null |
mp-1186248 | [
"F",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 48 | 2 | [
[
0.25635799765586853,
0,
0.12758000195026398
],
[
0.7436419725418091,
0,
0.8724200129508972
],
[
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0.6962190270423889,
0.5
],
[
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0.5
],
[
0.7563580274581909,
0.5,
0.12758000195026398
],
[
0.2436420023441... | {
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"c": 4.890430927276611,
"alpha": 90,
"beta": 91.81913757324219,
"gamma": 90
} | 12 | NbF5 | general_inorganic | false | null | 4.399 | 0.050584 | -3.108309 | false | [
"halide"
] | null |
mp-1186252 | [
"Mg",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8510163426399231,
0,
0.43503496050834656
],
[
0.6489836573600769,
0.5,
0.5649650692939758
],
[
0.8368080854415894,
0,
0.9092575311660767
],
[
0.6631919145584106,
0.5,
0.09074243903160095
],
[
0.3510163426399231,
0.5,
0.43503496050834656... | {
"a": 13.329536437988281,
"b": 3.840702772140503,
"c": 7.755982398986816,
"alpha": 90,
"beta": 106.53334045410156,
"gamma": 90
} | 12 | Nd2Mg | hard_negative | false | null | 0 | 0.030726 | -0.031798 | true | [
"metallic"
] | null |
mp-1186484 | [
"Mg",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
61,
61,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8487393856048584,
0,
0.430397629737854
],
[
0.6512606143951416,
0.5,
0.569602370262146
],
[
0.8397741913795471,
0,
0.9138333201408386
],
[
0.6602258086204529,
0.5,
0.08616665750741959
],
[
0.3487393856048584,
0.5,
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],... | {
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"b": 3.809345006942749,
"c": 7.644357681274414,
"alpha": 90,
"beta": 106.57295989990234,
"gamma": 90
} | 12 | Pm2Mg | hard_negative | false | null | 0 | 0.029019 | -0.031031 | true | [
"metallic"
] | null |
mp-1186686 | [
"Mg",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
12,
12,
12,
12
] | 12 | 2 | [
[
0.1512206643819809,
0,
0.5700576305389404
],
[
0.3487793207168579,
0.5,
0.42994236946105957
],
[
0.15809491276741028,
0,
0.08407554030418396
],
[
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0.5,
0.9159244894981384
],
[
0.6512206792831421,
0.5,
0.5700576305389404... | {
"a": 13.321686744689941,
"b": 3.9104440212249756,
"c": 7.821098804473877,
"alpha": 90,
"beta": 107.07289123535156,
"gamma": 90
} | 12 | Pr2Mg | hard_negative | false | null | 0 | 0.034541 | -0.025791 | true | [
"metallic"
] | null |
mp-1186819 | [
"Mg",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
12,
12,
12,
12
] | 12 | 2 | [
[
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0.5,
0.43816500902175903
],
[
0.11937200278043747,
0,
0.561834990978241
],
[
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0.9072409868240356
],
[
0.15707699954509735,
0,
0.09275899827480316
],
[
0.8806279897689819,
0,
0.4381650090217590... | {
"a": 19.42670249938965,
"b": 4.453472137451172,
"c": 8.980742454528809,
"alpha": 90,
"beta": 104.990234375,
"gamma": 90
} | 12 | Rb2Mg | hard_negative | false | null | 0 | 0.228539 | 0.228539 | true | [
"metallic"
] | null |
mp-1187012 | [
"Mg",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
12,
12,
12,
12
] | 12 | 2 | [
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0,
0.42781561613082886
],
[
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0.5721843838691711
],
[
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0,
0.9157471656799316
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[
0.6597258448600769,
0.5,
0.08425281941890717
],
[
0.3466809391975403,
0.5,
0.42781561613082886... | {
"a": 13.30027961730957,
"b": 3.782748222351074,
"c": 7.592970371246338,
"alpha": 90,
"beta": 106.50619506835938,
"gamma": 90
} | 12 | Sm2Mg | hard_negative | false | null | 0 | 0.027001 | -0.029346 | true | [
"metallic"
] | null |
mp-1187021 | [
"Mg",
"Sm"
] | [
62,
62,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
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0.5
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[
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0,
0.5
],
[
0.8257941007614136,
0,
0.670430064201355
],
[
0.6690999269485474,
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0.8429973125457764
],
[
0,
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0
],
[
0.8309000730514526,
0,
0.15700267255306244
],
[
0.6742058992385864,
... | {
"a": 14.147526741027832,
"b": 3.1943976879119873,
"c": 6.7344465255737305,
"alpha": 90,
"beta": 103.03079986572266,
"gamma": 90
} | 12 | SmMg5 | hard_negative | false | null | 0 | 0.068189 | 0.013051 | true | [
"metallic"
] | null |
mp-1188069 | [
"Ni",
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] | [
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40,
40,
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28,
28,
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 36 | 2 | [
[
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0,
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[
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[
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[
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0,
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],
[
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],... | {
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"c": 11.998701095581055,
"alpha": 90,
"beta": 95.73880767822266,
"gamma": 90
} | 12 | Zr2Ni7 | hard_negative | false | null | 0 | 0.003804 | -0.423502 | true | [
"metallic"
] | null |
mp-1188909 | [
"P",
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] | [
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63,
63,
63,
63,
63,
63,
63,
15,
15,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
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0,
0.7256624102592468
],
[
0.7069040536880493,
0,
0.2743375897407532
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[
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[
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],
[
0.7930959463119507,
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]... | {
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"b": 7.363379955291748,
"c": 8.366641998291016,
"alpha": 90,
"beta": 104.00505828857422,
"gamma": 90
} | 12 | EuP3 | hard_negative | false | null | 0 | 0.003953 | -0.78909 | true | [
"metallic"
] | null |
mp-1191079 | [
"P",
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] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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22,
22,
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22,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 44 | 2 | [
[
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[
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],
[
0.4292401373386383,
0,
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],
[
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[
0.19634313881397247,
0,
0.8075939416885376
],
[
0.30365684628486633,
0.5,
0.1924060732126236... | {
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"c": 13.619778633117676,
"alpha": 90,
"beta": 104.82202911376953,
"gamma": 90
} | 12 | Ti7P4 | hard_negative | false | null | 0 | 0 | -1.199295 | true | [
"metallic"
] | null |
mp-1191483 | [
"As",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 44 | 2 | [
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[
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],
[
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0.1743129938840866
],
[
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0,
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],
[
0.30375850200653076,
0.5,
0.6898840069770813
... | {
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"c": 14.300918579101562,
"alpha": 90,
"beta": 104.82710266113281,
"gamma": 90
} | 12 | Nb7As4 | hard_negative | false | null | 0 | 0.004773 | -0.546173 | true | [
"metallic"
] | null |
mp-1191610 | [
"As",
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] | [
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40,
40,
40,
40,
40,
40,
40,
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40,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 44 | 2 | [
[
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],
[
0,
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[
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0,
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],
[
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[
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0,
0.30806979537010193
],
[
0.30495235323905945,
0.5,
0.6919302344322205
... | {
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"c": 15.135968208312988,
"alpha": 90,
"beta": 104.90198516845703,
"gamma": 90
} | 12 | Zr7As4 | hard_negative | false | null | 0 | 0 | -0.997009 | true | [
"metallic"
] | null |
mp-1192044 | [
"Cl",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 48 | 2 | [
[
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],
[
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0,
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],
[
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],
[
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],
[
0.2068508118391037,... | {
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"c": 6.861819267272949,
"alpha": 90,
"beta": 106.68589782714844,
"gamma": 90
} | 12 | ZrCl3 | hard_negative | false | null | 0.0596 | 0.023914 | -1.936317 | false | [
"halide"
] | null |
mp-1192095 | [
"Cl",
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] | [
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24,
24,
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24,
24,
24,
24,
24,
24,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 48 | 2 | [
[
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0.5
],
[
0,
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0.5
],
[
0,
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0
],
[
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],
[
0,
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],
[
0.5,
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],
[
0,
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0.5
],
[
0.5,
... | {
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"c": 7.790228843688965,
"alpha": 90,
"beta": 130.52618408203125,
"gamma": 90
} | 12 | CrCl3 | hard_negative | false | null | 0 | 0.302473 | -1.123072 | true | [
"halide",
"metallic"
] | null |
mp-1192251 | [
"As",
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] | [
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72,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 44 | 2 | [
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[
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],
[
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0,
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],
[
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[
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],
[
0.3037005066871643,
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],... | {
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"c": 15.013219833374023,
"alpha": 90,
"beta": 104.40737915039062,
"gamma": 90
} | 12 | Hf7As4 | hard_negative | false | null | 0 | 0.000777 | -0.846661 | true | [
"metallic"
] | null |
mp-1193055 | [
"Al",
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] | [
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 54 | 2 | [
[
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],
[
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],
[
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],
[
0.6464773416519165,
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]... | {
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"c": 9.691254615783691,
"alpha": 90,
"beta": 108.2472915649414,
"gamma": 90
} | 12 | Ca13Al14 | hard_negative | false | null | 0 | 0 | -0.290422 | true | [
"metallic"
] | null |
mp-1195927 | [
"O",
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] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 64 | 2 | [
[
0.42629799246788025,
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[
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0.5471559762954712
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | Fe13O19 | hard_negative | false | null | 0 | 0.301966 | -1.391027 | true | [
"oxide",
"metallic"
] | null |
mp-1198191 | [
"Ti",
"Se"
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22,
22,
22,
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22,
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22,
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22,
... | 122 | 2 | [
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[
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... | {
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"alpha": 90,
"beta": 91.72245025634766,
"gamma": 90
} | 12 | Ti45Se16 | hard_negative | false | null | 0 | 0.047706 | -0.731305 | true | [
"metallic"
] | null |
mp-1198423 | [
"Fe",
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67,
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... | 64 | 2 | [
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"alpha": 90,
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} | 12 | Ho3Fe29 | hard_negative | false | null | 0 | 0.03593 | 0.005758 | true | [
"metallic"
] | null |
mp-1201852 | [
"O",
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... | 112 | 2 | [
[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | Nb2O5 | general_inorganic | false | null | 1.9717 | 0.005506 | -3.028699 | false | [
"oxide"
] | null |
mp-1202900 | [
"Al",
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... | 102 | 2 | [
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[
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"alpha": 90,
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} | 12 | Al13Fe4 | hard_negative | false | null | 0 | 0 | -0.32675 | true | [
"metallic"
] | null |
mp-1203 | [
"O",
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22,
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22,
22,
22,
22,
22,
8,
8,
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8
] | 20 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 12 | TiO | hard_negative | false | null | 0 | 0.052573 | -2.855383 | true | [
"oxide",
"metallic"
] | null |
mp-1203015 | [
"Br",
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... | 72 | 2 | [
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[
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} | 12 | TaBr5 | general_inorganic | false | null | 2.0349 | 0.000183 | -1.386507 | false | [
"halide"
] | null |
mp-1203489 | [
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13,
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13,
13,
13,
13,
13,
... | 102 | 2 | [
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[
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... | {
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"c": 12.912433624267578,
"alpha": 90,
"beta": 108.14402770996094,
"gamma": 90
} | 12 | Al13Rh4 | hard_negative | false | null | 0 | 0.02238 | -0.647066 | true | [
"metallic"
] | null |
mp-1205422 | [
"Co",
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72,
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27,
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27,
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27,
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] | 36 | 2 | [
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[
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]... | {
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"alpha": 90,
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} | 12 | Hf2Co7 | hard_negative | false | null | 0 | 0.008048 | -0.222649 | true | [
"metallic"
] | null |
mp-1205444 | [
"C",
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26,
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26,
26,
26,
6,
6,
6,
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6,
6,
6,
6
] | 32 | 2 | [
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[
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... | {
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"c": 14.59244155883789,
"alpha": 90,
"beta": 103.36116790771484,
"gamma": 90
} | 12 | Fe3C | hard_negative | false | null | 0 | 0.160572 | 0.160572 | true | [
"metallic"
] | null |
mp-1205447 | [
"N",
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] | [
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42,
42,
42,
42,
42,
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42,
42,
42,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
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[
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],
[
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0.727325975894928
],
[
0.48350000381469727,
... | {
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"c": 5.109710216522217,
"alpha": 90,
"beta": 101.0164794921875,
"gamma": 90
} | 12 | MoN | hard_negative | false | null | 0 | 0.416301 | -0.12992 | true | [
"metallic"
] | null |
mp-1205504 | [
"O",
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] | [
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23,
23,
23,
23,
23,
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23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
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],
[
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0.3091079890727997
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[
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[
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],
[
0.7257320284843445,
0,
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],... | {
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"c": 8.764740943908691,
"alpha": 90,
"beta": 91.71344757080078,
"gamma": 90
} | 12 | V7O4 | hard_negative | false | null | 0 | 0.648072 | -0.888017 | true | [
"oxide",
"metallic"
] | null |
mp-1205567 | [
"Br",
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] | [
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39,
39,
39,
39,
39,
39,
39,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 2 | [
[
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0.4550671875476837
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[
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[
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],
[
0.42003244161605835,
0.5,
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"c": 10.850069999694824,
"alpha": 90,
"beta": 120.45682525634766,
"gamma": 90
} | 12 | Y2Br3 | general_inorganic | false | null | 0.6648 | 0.005705 | -1.838593 | false | [
"halide"
] | null |
mp-1205858 | [
"Ni",
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] | [
72,
72,
72,
72,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 18 | 2 | [
[
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[
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[
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[
0.25,
0.75... | {
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"alpha": 90,
"beta": 106.09034729003906,
"gamma": 90
} | 12 | Hf2Ni7 | hard_negative | false | null | 0 | 0.021984 | -0.438121 | true | [
"metallic"
] | null |
mp-1205955 | [
"K",
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] | [
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19,
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19,
19,
19,
19,
19,
19,
19,
83,
83,
83,
83,
83,
83,
83,
83
] | 18 | 2 | [
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[
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[
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],
[
0.4048166573047638,
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... | {
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"c": 11.684673309326172,
"alpha": 90,
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"gamma": 90
} | 12 | K5Bi4 | hard_negative | false | null | 0 | 0 | -0.484768 | true | [
"metallic"
] | null |
mp-1206058 | [
"Cl",
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] | [
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81,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
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],
[
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],
[
0.7544907927513123,
0.8238745331764... | {
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"alpha": 90,
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"gamma": 90
} | 12 | TlCl3 | general_inorganic | false | null | 2.1998 | 0 | -1.124472 | false | [
"halide"
] | null |
mp-1206891 | [
"Rh",
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] | [
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45,
45,
45,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
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],
[
0.7457588315010071,
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | RhI3 | general_inorganic | false | null | 1.0096 | 0 | -0.566757 | false | [
"halide"
] | null |
mp-1207439 | [
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... | 88 | 2 | [
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[
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[
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[
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[
0.5718631744384766,
... | {
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"c": 12.368183135986328,
"alpha": 90,
"beta": 134.4246368408203,
"gamma": 90
} | 12 | Zr5Zn39 | hard_negative | false | null | 0 | 0 | -0.194322 | true | [
"metallic"
] | null |
mp-1207504 | [
"Ni",
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28,
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28
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[
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0.18875177204608917... | {
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"alpha": 90,
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"gamma": 90
} | 12 | Zn22Ni3 | hard_negative | false | null | 0 | 0 | -0.129005 | true | [
"metallic"
] | null |
mp-1207735 | [
"Y",
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39,
39,
39,
39,
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39,
39,
39,
39,
39,
... | 88 | 2 | [
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[
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"alpha": 90,
"beta": 122.8089599609375,
"gamma": 90
} | 12 | Y8Te3 | hard_negative | false | null | 0 | 0.009553 | -0.814403 | true | [
"metallic"
] | null |
mp-1207855 | [
"V",
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] | [
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23,
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52,
52,
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[
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"alpha": 90,
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"gamma": 90
} | 12 | V5Te8 | hard_negative | false | null | 0 | 0 | -0.601765 | true | [
"metallic"
] | null |
mp-1207893 | [
"V",
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] | [
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23,
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34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
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34
] | 26 | 2 | [
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[
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0... | {
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"alpha": 90,
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"gamma": 90
} | 12 | V5Se8 | hard_negative | false | null | 0 | 0 | -0.943727 | true | [
"metallic"
] | null |
mp-1207993 | [
"Ga",
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] | [
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69,
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31,
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31
] | 32 | 2 | [
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[
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"alpha": 90,
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} | 12 | Tm5Ga3 | hard_negative | false | null | 0 | 0.011205 | -0.594515 | true | [
"metallic"
] | null |
mp-1208221 | [
"Ti",
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52,
52,
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52,
52,
52,
52,
52,
52,
52,
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52,
52,
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52
] | 26 | 2 | [
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[
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"alpha": 90,
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} | 12 | Ti5Te8 | hard_negative | false | null | 0 | 0 | -0.849828 | true | [
"metallic"
] | null |
mp-1208223 | [
"S",
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] | [
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22,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
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16
] | 26 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 12 | Ti5S8 | hard_negative | false | null | 0 | 0 | -1.696053 | true | [
"sulfide",
"metallic"
] | null |
mp-1209538 | [
"Rb",
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] | [
37,
37,
37,
37,
37,
37,
37,
37,
42,
42,
42,
42
] | 12 | 2 | [
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[
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]... | {
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"c": 8.661565780639648,
"alpha": 90,
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"gamma": 90
} | 12 | Rb2Mo | hard_negative | false | null | 0 | 1.071104 | 1.071104 | true | [
"metallic"
] | null |
mp-1210567 | [
"Mn",
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 28 | 2 | [
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[
... | {
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"c": 5.131621837615967,
"alpha": 90,
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"gamma": 90
} | 12 | MnZn13 | hard_negative | false | null | 0 | 0.014834 | -0.018656 | true | [
"metallic"
] | null |
mp-1210677 | [
"Mg",
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77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
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77,
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77
] | 50 | 2 | [
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[
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"alpha": 90,
"beta": 96.90441131591797,
"gamma": 90
} | 12 | Mg2Ir3 | hard_negative | false | null | 0 | 0 | -0.345407 | true | [
"metallic"
] | null |
mp-1211583 | [
"C",
"K"
] | [
19,
19,
19,
19,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
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[
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0.5,
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"alpha": 90,
"beta": 108.63435363769531,
"gamma": 90
} | 12 | KC2 | hard_negative | false | null | 0.0674 | 1.324901 | 1.290228 | false | null | null |
mp-1213182 | [
"Fe",
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26,
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42,
... | 88 | 2 | [
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[
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"alpha": 90,
"beta": 113.04171752929688,
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} | 12 | Fe13Mo9 | hard_negative | false | null | 0 | 0 | -0.004351 | true | [
"metallic"
] | null |
mp-1213313 | [
"Ga",
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] | [
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] | 32 | 2 | [
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[
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0.87517398595809... | {
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"c": 6.931856155395508,
"alpha": 90,
"beta": 92.63137817382812,
"gamma": 90
} | 12 | Eu5Ga3 | hard_negative | false | null | 0 | 0.04999 | -0.39349 | true | [
"metallic"
] | null |
mp-1213754 | [
"Cr",
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] | [
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] | 26 | 2 | [
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[
0.5... | {
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"alpha": 90,
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"gamma": 90
} | 12 | Cr5Te8 | hard_negative | false | null | 0 | 0 | -0.474905 | true | [
"metallic"
] | null |
mp-1213756 | [
"Cr",
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] | [
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] | 30 | 2 | [
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[
0,
... | {
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"alpha": 90,
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} | 12 | Cr7Te8 | hard_negative | false | null | 0 | 0.073743 | -0.340036 | true | [
"metallic"
] | null |
mp-1215090 | [
"Al",
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... | 100 | 2 | [
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],
[
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],... | {
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"alpha": 90,
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"gamma": 90
} | 12 | Al19Co6 | hard_negative | false | null | 0 | 0.008887 | -0.361538 | true | [
"metallic"
] | null |
mp-1215137 | [
"C",
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... | 62 | 2 | [
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[
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],
[
0.0001... | {
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"alpha": 90,
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} | 12 | CS30 | hard_negative | false | null | 0.0192 | 0.938354 | 0.938354 | false | [
"sulfide"
] | null |
mp-1215522 | [
"Ni",
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] | [
30,
30,
28,
28
] | 4 | 2 | [
[
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[
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0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 4.2828569412231445,
"b": 2.9075279235839844,
"c": 4.034377574920654,
"alpha": 90,
"beta": 102.06571197509766,
"gamma": 90
} | 12 | ZnNi | hard_negative | false | null | 0 | 0.125742 | -0.129228 | true | [
"metallic"
] | null |
mp-1215598 | [
"Se",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.5,
0.6736347675323486,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.8263652324676514,
0.5
],
[
0,
0,
0
],
[
0,
0.17363479733467102,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.326365202665329,
0.5
],
[
0.5,
0.5,
0... | {
"a": 6.5312275886535645,
"b": 11.31760311126709,
"c": 6.6642632484436035,
"alpha": 90,
"beta": 109.16116333007812,
"gamma": 90
} | 12 | Zr2Se3 | hard_negative | false | null | 0 | 0 | -1.582649 | true | [
"metallic"
] | null |
mp-1215649 | [
"Fe",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
26,
26
] | 28 | 2 | [
[
0.4143264889717102,
0.20610350370407104,
0.6936889886856079
],
[
0.4143264889717102,
0.793896496295929,
0.6936889886856079
],
[
0.5856735110282898,
0.793896496295929,
0.3063110113143921
],
[
0.5856735110282898,
0.20610350370407104,
0.3063110113143921
]... | {
"a": 10.734565734863281,
"b": 7.586137771606445,
"c": 5.2628865242004395,
"alpha": 90,
"beta": 102.31282806396484,
"gamma": 90
} | 12 | Zn13Fe | hard_negative | false | null | 0 | 0.101978 | 0.071132 | true | [
"metallic"
] | null |
mp-1216463 | [
"S",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.5,
0.7491130232810974,
0.5
],
[
0.5,
0.250887006521225,
0.5
],
[
0.2474139928817749,
0.5,
0.49448299407958984
],
[
0.7525860071182251,
0.5,
0.5055170059204102
],
[
0.25,
0.25,
0
],
[
0.25,
0.75,
0
],
[
0,
0,
... | {
"a": 11.069851875305176,
"b": 6.390076160430908,
"c": 8.17857551574707,
"alpha": 90,
"beta": 132.55995178222656,
"gamma": 90
} | 12 | V7S8 | hard_negative | false | null | 0 | 0.118457 | -1.172572 | true | [
"sulfide",
"metallic"
] | null |
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