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-1181265 | [
"H"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 1 | [
[
0.75,
0.10617998242378235,
0.7945453524589539
],
[
0.75,
0.39382001757621765,
0.29454532265663147
],
[
0.25,
0.89382004737854,
0.20545467734336853
],
[
0.25,
0.60617995262146,
0.7054546475410461
],
[
0.75,
0.21141299605369568,
0.051973439... | {
"a": 6.1423163414001465,
"b": 6.783069133758545,
"c": 10.596424102783203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | H2 | general_inorganic | false | null | 1.5178 | 1.188433 | 1.188433 | false | null | null |
mp-1190171 | [
"C"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | 1 | [
[
0.75,
0.4250372648239136,
0.6950668096542358
],
[
0.75,
0.07496274262666702,
0.19506677985191345
],
[
0.25,
0.5749627351760864,
0.30493322014808655
],
[
0.25,
0.9250372648239136,
0.8049331903457642
],
[
0.25,
0.19959774613380432,
0.689432... | {
"a": 2.510490655899048,
"b": 4.131548881530762,
"c": 9.028324127197266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | C | general_inorganic | false | null | 4.3295 | 0.29267 | 0.29267 | false | null | null |
mp-1196857 | [
"C"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 52 | 1 | [
[
0.07789400219917297,
0.8602960109710693,
0.7882649898529053
],
[
0.422105997800827,
0.36029601097106934,
0.7117350101470947
],
[
0.9221060276031494,
0.13970400393009186,
0.2882649898529053
],
[
0.5778939723968506,
0.6397039890289307,
0.21173499524593353
... | {
"a": 5.917269229888916,
"b": 9.105024337768555,
"c": 18.943519592285156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | C | general_inorganic | false | null | 0.5989 | 1.60108 | 1.60108 | false | null | null |
mp-1001113 | [
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14
] | 8 | 1 | [
[
0.5,
0.6041499972343445,
0.75
],
[
0.5,
0.8750309944152832,
0.75
],
[
0,
0.8958500027656555,
0.25
],
[
0,
0.6249690055847168,
0.25
],
[
0,
0.10414999723434448,
0.75
],
[
0,
0.3750309944152832,
0.75
],
[
0.5,
0.... | {
"a": 3.262399911880493,
"b": 9.433267593383789,
"c": 3.991753101348877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Si | hard_negative | false | null | 0 | 0.489828 | 0.489828 | true | [
"metallic"
] | null |
mp-1009757 | [
"Se"
] | [
34,
34,
34,
34
] | 4 | 1 | [
[
0,
0.06434468179941177,
0.25
],
[
0.5,
0.4356553256511688,
0.75
],
[
0.5,
0.5643447041511536,
0.25
],
[
0,
0.9356552958488464,
0.75
]
] | {
"a": 2.788538932800293,
"b": 8.07800579071045,
"c": 4.613431453704834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Se | hard_negative | false | null | 0 | 0.209527 | 0.209527 | true | [
"metallic"
] | null |
mp-1056957 | [
"C"
] | [
6,
6,
6,
6
] | 4 | 1 | [
[
0.5,
0.8700912594795227,
0.75
],
[
0.5,
0.1299087554216385,
0.25
],
[
0,
0.3700912296772003,
0.75
],
[
0,
0.6299087405204773,
0.25
]
] | {
"a": 2.288008213043213,
"b": 2.291020154953003,
"c": 6.553301811218262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | C | hard_negative | false | null | 0 | 2.618194 | 2.618194 | true | [
"metallic"
] | null |
mp-1058623 | [
"O"
] | [
8,
8,
8,
8
] | 4 | 1 | [
[
0.5,
0.33369800448417664,
0.75
],
[
0,
0.16630199551582336,
0.25
],
[
0,
0.8336979746818542,
0.75
],
[
0.5,
0.6663020253181458,
0.25
]
] | {
"a": 1.5321979522705078,
"b": 4.615419864654541,
"c": 5.70163106918335,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | O2 | hard_negative | false | null | 0 | 1.570657 | 1.570657 | true | [
"oxide",
"metallic"
] | null |
mp-1095269 | [
"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
] | 24 | 1 | [
[
0,
0.24273382127285004,
0.945106565952301
],
[
0.5,
0.25726619362831116,
0.05489344149827957
],
[
0,
0.24273382127285004,
0.554893434047699
],
[
0.5,
0.25726619362831116,
0.445106565952301
],
[
0.5,
0.07131494581699371,
0.1572709083557129... | {
"a": 3.8288650512695312,
"b": 10.705360412597656,
"c": 12.672730445861816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Si | general_inorganic | false | null | 0.5013 | 0.110548 | 0.110548 | false | null | null |
mp-1204627 | [
"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,
... | 92 | 1 | [
[
0.21268993616104126,
0.11912042647600174,
0.05912873148918152
],
[
0.7873100638389587,
0.11912042647600174,
0.9408712983131409
],
[
0.21268993616104126,
0.11912042647600174,
0.4408712685108185
],
[
0.7873100638389587,
0.11912042647600174,
0.5591287016868... | {
"a": 12.8091402053833,
"b": 16.735750198364258,
"c": 9.980822563171387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Si | general_inorganic | false | null | 1.5216 | 0.129134 | 0.129134 | false | null | null |
mp-1008394 | [
"Cl"
] | [
17,
17,
17,
17,
17,
17,
17,
17
] | 8 | 1 | [
[
0.6119343042373657,
0,
0.10551542788743973
],
[
0.3880656957626343,
0,
0.8944845795631409
],
[
0.8880656957626343,
0,
0.6055154204368591
],
[
0.11193428933620453,
0,
0.39448457956314087
],
[
0.11193428933620453,
0.5,
0.10551542788743973
... | {
"a": 4.026858329772949,
"b": 6.6221513748168945,
"c": 8.451359748840332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Cl2 | general_inorganic | false | null | 2.2818 | 0.000006 | 0.000006 | false | [
"halide"
] | null |
mp-1079020 | [
"Ge"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 1 | [
[
0.5,
0.7920063734054565,
0.5
],
[
0.5,
0.29200634360313416,
0
],
[
0.5,
0.20799365639686584,
0.5
],
[
0.5,
0.7079936265945435,
0
],
[
0.33240461349487305,
0,
0.8420026302337646
],
[
0.667595386505127,
0,
0.1579973697662353... | {
"a": 5.997225284576416,
"b": 8.673639297485352,
"c": 5.750464916229248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Ge | hard_negative | false | null | 0 | 0.313741 | 0.313741 | true | [
"metallic"
] | null |
mp-1079649 | [
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | [
[
0.3443799912929535,
0,
0.8258699774742126
],
[
0.6556199789047241,
0,
0.17412999272346497
],
[
0.15561999380588531,
0,
0.32587000727653503
],
[
0.8443800210952759,
0,
0.6741300225257874
],
[
0.5,
0.20571500062942505,
0.5
],
[
0.5,... | {
"a": 5.154687881469727,
"b": 8.750444412231445,
"c": 5.1830668449401855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Si | hard_negative | false | null | 0 | 0.427912 | 0.427912 | true | [
"metallic"
] | null |
mp-1120743 | [
"P"
] | [
15,
15,
15,
15,
15,
15,
15,
15
] | 8 | 1 | [
[
0.3941980004310608,
0,
0.4486840069293976
],
[
0.8941980004310608,
0,
0.051316000521183014
],
[
0.6058019995689392,
0,
0.5513160228729248
],
[
0.10580199956893921,
0,
0.9486839771270752
],
[
0.8941980004310608,
0.5,
0.4486840069293976
]... | {
"a": 8.297391891479492,
"b": 11.571634292602539,
"c": 7.155529022216797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | P | general_inorganic | false | null | 2.7833 | 0.872998 | 0.872998 | false | null | null |
mp-1525121 | [
"Br"
] | [
35,
35,
35,
35,
35,
35,
35,
35
] | 8 | 1 | [
[
0.6401405930519104,
0.5,
0.6158913373947144
],
[
0.3598593771457672,
0.5,
0.38410869240760803
],
[
0.8598594069480896,
0.5,
0.11589132249355316
],
[
0.1401406079530716,
0.5,
0.8841086626052856
],
[
0.1401406079530716,
0,
0.615891337394714... | {
"a": 4.255208969116211,
"b": 7.13949728012085,
"c": 8.745368003845215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Br | general_inorganic | false | null | 1.6874 | 0 | 0 | false | [
"halide"
] | null |
mp-1525632 | [
"F"
] | [
9,
9,
9,
9,
9,
9,
9,
9
] | 8 | 1 | [
[
0.11792092770338058,
0,
0.09518522024154663
],
[
0.3820790648460388,
0,
0.5951852202415466
],
[
0.6179209351539612,
0,
0.40481477975845337
],
[
0.8820790648460388,
0,
0.9048147797584534
],
[
0.6179209351539612,
0.5,
0.09518522024154663
... | {
"a": 3.5513105392456055,
"b": 5.011349678039551,
"c": 5.99240255355835,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | F2 | general_inorganic | false | null | 2.8979 | 0 | 0 | false | [
"halide"
] | null |
mp-1525634 | [
"I"
] | [
53,
53,
53,
53,
53,
53,
53,
53
] | 8 | 1 | [
[
0.659084677696228,
0.5,
0.6200270652770996
],
[
0.340915322303772,
0.5,
0.3799729347229004
],
[
0.840915322303772,
0.5,
0.12002705782651901
],
[
0.15908467769622803,
0.5,
0.8799729347229004
],
[
0.15908467769622803,
0,
0.6200270652770996
... | {
"a": 4.629092693328857,
"b": 7.679195880889893,
"c": 9.796185493469238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | I | general_inorganic | false | null | 1.2444 | 0 | 0 | false | [
"halide"
] | null |
mp-158 | [
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33
] | 8 | 1 | [
[
0.5,
0.3954417109489441,
0.07354374974966049
],
[
0,
0.10455828160047531,
0.9264562726020813
],
[
0.5,
0.10455828160047531,
0.5735437273979187
],
[
0,
0.3954417109489441,
0.4264562427997589
],
[
0,
0.8954417109489441,
0.07354374974966049
... | {
"a": 3.651885747909546,
"b": 11.386800765991211,
"c": 4.739872932434082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | As | hard_negative | false | null | 0 | 0 | 0 | true | [
"metallic"
] | null |
mp-1008374 | [
"C"
] | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | 1 | [
[
0,
0.31066301465034485,
0.5
],
[
0,
0.41421154141426086,
0
],
[
0.5,
0.18933700025081635,
0.5
],
[
0.5,
0.08578845858573914,
0
],
[
0.5,
0.8106629848480225,
0.5
],
[
0.5,
0.9142115712165833,
0
],
[
0,
0.6893370... | {
"a": 2.6874804496765137,
"b": 7.768603801727295,
"c": 2.494957685470581,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | C | hard_negative | false | null | 0 | 0.438412 | 0.438412 | true | [
"metallic"
] | null |
mp-1066989 | [
"H"
] | [
1,
1,
1,
1
] | 4 | 1 | [
[
0.5,
0.9321914911270142,
0
],
[
0.5,
0.06780850142240524,
0
],
[
0,
0.43219149112701416,
0
],
[
0,
0.5678085088729858,
0
]
] | {
"a": 3.2970638275146484,
"b": 5.463376522064209,
"c": 3.15688419342041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | H2 | general_inorganic | false | null | 6.2332 | 0.052466 | 0.052466 | false | null | null |
mp-1078845 | [
"C"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | 1 | [
[
0.8148029446601868,
0.16658781468868256,
0
],
[
0.6851970553398132,
0.33341217041015625,
0
],
[
0.18519705533981323,
0.16658781468868256,
0
],
[
0.31480294466018677,
0.33341217041015625,
0
],
[
0.8155520558357239,
0.41082295775413513,
0.5... | {
"a": 4.230422496795654,
"b": 8.718623161315918,
"c": 2.499596118927002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | C | general_inorganic | false | null | 3.3273 | 0.26777 | 0.26777 | false | null | null |
mp-1224349 | [
"Ge"
] | [
32,
32
] | 2 | 1 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 2.794297933578491,
"b": 5.2010321617126465,
"c": 2.6982309818267822,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Ge | hard_negative | false | null | 0 | 0.251754 | 0.251754 | true | [
"metallic"
] | null |
mp-1525492 | [
"H"
] | [
1,
1
] | 2 | 1 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | {
"a": 2.794179916381836,
"b": 4.660579681396484,
"c": 0.9793688654899597,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | H2 | hard_negative | false | null | 0 | 0.39538 | 0.39538 | true | [
"metallic"
] | null |
mp-9924 | [
"Te"
] | [
52,
52
] | 2 | 1 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.070305824279785,
"b": 7.751931190490723,
"c": 2.957791566848755,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Te | hard_negative | false | null | 0 | 0.127407 | 0.127407 | true | [
"metallic"
] | null |
mp-1179639 | [
"S"
] | [
16,
16,
16,
16,
16,
16,
16,
16
] | 8 | 1 | [
[
0.6746249794960022,
0.8264294862747192,
0.5
],
[
0.3253749907016754,
0.17357049882411957,
0.5
],
[
0.8253750205039978,
0.32642948627471924,
0
],
[
0.1746249943971634,
0.6735705137252808,
0
],
[
0.1746249943971634,
0.32642948627471924,
0.5... | {
"a": 8.568142890930176,
"b": 9.081414222717285,
"c": 3.060912847518921,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 66 | S | hard_negative | false | null | 0 | 0.355039 | 0.355039 | true | [
"sulfide",
"metallic"
] | null |
mp-568286 | [
"C"
] | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | 1 | [
[
0,
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[
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[
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[
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[
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... | {
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} | 67 | C | hard_negative | false | null | 0 | 0.008189 | 0.008189 | true | [
"metallic"
] | null |
mp-624889 | [
"C"
] | [
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | 1 | [
[
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[
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} | 67 | C | hard_negative | false | null | 0 | 1.256078 | 1.256078 | true | [
"metallic"
] | null |
mp-109 | [
"Si"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 1 | [
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[
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... | {
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"alpha": 90,
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} | 69 | Si | hard_negative | false | null | 0 | 0.295619 | 0.295619 | true | [
"metallic"
] | null |
mp-1180981 | [
"I"
] | [
53,
53,
53,
53
] | 4 | 1 | [
[
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0
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[
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] | {
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"alpha": 90,
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} | 69 | I | hard_negative | false | null | 0 | 0.117079 | 0.117079 | true | [
"halide",
"metallic"
] | null |
mp-148 | [
"Ge"
] | [
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 1 | [
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[
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"alpha": 90,
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} | 69 | Ge | hard_negative | false | null | 0 | 0.243109 | 0.243109 | true | [
"metallic"
] | null |
mp-1524805 | [
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14
] | 8 | 1 | [
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[
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[
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0.3621... | {
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"alpha": 90,
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} | 69 | Si | hard_negative | false | null | 0 | 0.664568 | 0.664568 | true | [
"metallic"
] | null |
mp-607540 | [
"O"
] | [
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8,
8,
8,
8,
8,
8,
8
] | 8 | 1 | [
[
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[
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"alpha": 90,
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} | 69 | O2 | hard_negative | false | null | 0 | 0.121156 | 0.121156 | true | [
"oxide",
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] | null |
mp-1120813 | [
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... | 128 | 1 | [
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[
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} | 70 | Br | general_inorganic | false | null | 1.4606 | 0.113585 | 0.113585 | false | [
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mp-77 | [
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... | 128 | 1 | [
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[
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"alpha": 90,
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} | 70 | S | general_inorganic | false | null | 2.5807 | 0 | 0 | false | [
"sulfide"
] | null |
mp-630227 | [
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6... | 120 | 1 | [
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[
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} | 71 | C | general_inorganic | false | null | 0.9122 | 0.395542 | 0.395542 | false | null | null |
mp-639751 | [
"I"
] | [
53,
53
] | 2 | 1 | [
[
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0
],
[
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] | {
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"alpha": 90,
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} | 71 | I | hard_negative | false | null | 0 | 0.050646 | 0.050646 | true | [
"halide",
"metallic"
] | null |
mp-998864 | [
"Br"
] | [
35,
35
] | 2 | 1 | [
[
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0,
0
],
[
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] | {
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"alpha": 90,
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} | 71 | Br | hard_negative | false | null | 0 | 0.083918 | 0.083918 | true | [
"halide",
"metallic"
] | null |
mp-1061054 | [
"Ge"
] | [
32,
32,
32,
32
] | 4 | 1 | [
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[
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] | {
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"alpha": 90,
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} | 74 | Ge | hard_negative | false | null | 0 | 0.235979 | 0.235979 | true | [
"metallic"
] | null |
mp-7245 | [
"P"
] | [
15,
15,
15,
15
] | 4 | 1 | [
[
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0.25
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[
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[
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[
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] | {
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"alpha": 90,
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} | 74 | P | hard_negative | false | null | 0 | 0.093513 | 0.093513 | true | [
"metallic"
] | null |
mp-754514 | [
"N"
] | [
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7,
7,
7
] | 4 | 1 | [
[
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[
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[
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[
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] | {
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"alpha": 90,
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} | 74 | N2 | hard_negative | false | null | 0 | 1.037822 | 1.037822 | true | [
"metallic"
] | null |
mp-1096869 | [
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6... | 142 | 1 | [
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[
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... | {
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} | 8 | C | hard_negative | false | null | 0 | 0.11787 | 0.11787 | true | [
"metallic"
] | null |
mp-723285 | [
"O"
] | [
8,
8,
8,
8,
8,
8,
8,
8
] | 8 | 1 | [
[
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[
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[
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0.05591718852519989,
0.780671358108520... | {
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"alpha": 90,
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} | 92 | O2 | hard_negative | false | null | 0 | 0.001272 | 0.001272 | true | [
"oxide",
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] | null |
mp-137 | [
"Ge"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 1 | [
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[
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... | {
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"alpha": 90,
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} | 96 | Ge | general_inorganic | false | null | 0.3433 | 0.14939 | 0.14939 | false | null | null |
mp-994911 | [
"S"
] | [
16,
16,
16,
16,
16,
16,
16,
16
] | 8 | 1 | [
[
0.3598691523075104,
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[
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[
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[
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0.64... | {
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"alpha": 90,
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} | 99 | S | general_inorganic | false | null | 3.3265 | 0.042197 | 0.042197 | false | [
"sulfide"
] | null |
mp-1001608 | [
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8... | 84 | 2 | [
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[
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... | {
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"alpha": 120,
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} | 1 | C4O3 | hard_negative | false | null | 0.0519 | 1.886345 | 0.749309 | false | [
"oxide"
] | null |
mp-1016063 | [
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7,
7,
7,
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7,
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7
] | 12 | 2 | [
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[
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0.4303799867630005,
0.938314974308013... | {
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} | 1 | CrN2 | general_inorganic | false | null | 0.1289 | 0.445424 | -0.054034 | false | null | null |
mp-1040910 | [
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] | 36 | 2 | [
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[
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... | {
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} | 1 | VO2 | general_inorganic | false | null | 0.9781 | 0.205258 | -2.31721 | false | [
"oxide"
] | null |
mp-1044869 | [
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} | 1 | SbO2 | general_inorganic | false | null | 1.8679 | 0.170707 | -1.6683 | false | [
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mp-1072984 | [
"Mg",
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} | 1 | Mg2Si3 | hard_negative | false | null | 0 | 0.248585 | 0.183426 | true | [
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mp-1073316 | [
"Mg",
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"alpha": 98.34827423095703,
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} | 1 | MgSi2 | hard_negative | false | null | 0 | 0.227169 | 0.17287 | true | [
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mp-1073363 | [
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} | 1 | MgSi2 | hard_negative | false | null | 0 | 0.241097 | 0.186797 | true | [
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mp-1073686 | [
"Mg",
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[
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"alpha": 92.36507415771484,
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} | 1 | MgSi | hard_negative | false | null | 0 | 0.183146 | 0.101697 | true | [
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mp-1073695 | [
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"alpha": 97.8035888671875,
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} | 1 | MgSi | hard_negative | false | null | 0 | 0.174208 | 0.092759 | true | [
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mp-1073877 | [
"Mg",
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} | 1 | Mg6Si5 | hard_negative | false | null | 0 | 0.262133 | 0.173279 | true | [
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mp-1074003 | [
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} | 1 | Mg9Si5 | hard_negative | false | null | 0 | 0.110272 | 0.005551 | true | [
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mp-1074088 | [
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... | {
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} | 1 | Mg4Si7 | hard_negative | false | null | 0 | 0.284641 | 0.225405 | true | [
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] | null |
mp-1074259 | [
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} | 1 | Mg4Si3 | hard_negative | false | null | 0 | 0.165069 | 0.071985 | true | [
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mp-1074263 | [
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[
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} | 1 | Mg4Si3 | hard_negative | false | null | 0 | 0.215107 | 0.122022 | true | [
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mp-1074613 | [
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[
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"alpha": 70.86139678955078,
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} | 1 | Mg2Si | hard_negative | false | null | 0 | 0.211849 | 0.10325 | true | [
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] | null |
mp-1074788 | [
"Mg",
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... | {
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"alpha": 102.86783599853516,
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} | 1 | Mg7Si4 | hard_negative | false | null | 0 | 0.172721 | 0.069058 | true | [
"metallic"
] | null |
mp-1074932 | [
"Mg",
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] | 14 | 2 | [
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... | {
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"alpha": 105.04459381103516,
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} | 1 | Mg3Si4 | hard_negative | false | null | 0 | 0.221195 | 0.151382 | true | [
"metallic"
] | null |
mp-1075001 | [
"Mg",
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[
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"alpha": 102.85950469970703,
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} | 1 | Mg3Si4 | hard_negative | false | null | 0 | 0.214901 | 0.145087 | true | [
"metallic"
] | null |
mp-1075360 | [
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] | 22 | 2 | [
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[
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"alpha": 97.18954467773438,
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} | 1 | Mg5Si6 | hard_negative | false | null | 0 | 0.212088 | 0.138043 | true | [
"metallic"
] | null |
mp-1075592 | [
"Mg",
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] | 28 | 2 | [
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"alpha": 92.37549591064453,
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} | 1 | Mg5Si9 | hard_negative | false | null | 0 | 0.259026 | 0.190066 | true | [
"metallic"
] | null |
mp-1080350 | [
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] | [
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34,
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] | 9 | 2 | [
[
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... | {
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} | 1 | CeSe2 | general_inorganic | false | null | 0.4606 | 0.102554 | -1.836574 | false | null | null |
mp-1096920 | [
"O",
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] | 8 | 2 | [
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[
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"alpha": 113.01309967041016,
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} | 1 | Cr3O5 | general_inorganic | false | null | 0.6984 | 0.360202 | -1.886803 | false | [
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] | null |
mp-1096928 | [
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] | 9 | 2 | [
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... | {
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"alpha": 88.35821533203125,
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} | 1 | CrN2 | hard_negative | false | null | 0 | 0.372653 | -0.126805 | true | [
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] | null |
mp-1096951 | [
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,... | 72 | 2 | [
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"gamma": 119.71755981445312
} | 1 | CrN2 | hard_negative | false | null | 0.0954 | 0.349508 | -0.14995 | false | null | null |
mp-1100929 | [
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[
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} | 1 | V9O20 | general_inorganic | false | null | 1.2888 | 0.846564 | -1.563205 | false | [
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mp-1100973 | [
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16,
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16
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[
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} | 1 | V11S16 | hard_negative | false | null | 0 | 0.363324 | -0.959058 | true | [
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] | null |
mp-1101121 | [
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34,
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34
] | 39 | 2 | [
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"alpha": 94.49381256103516,
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} | 1 | Ti20Se19 | hard_negative | false | null | 0 | 0.067764 | -1.273788 | true | [
"metallic"
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mp-1103007 | [
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8
] | 12 | 2 | [
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[
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"alpha": 103.92013549804688,
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} | 1 | UO11 | general_inorganic | false | null | 0.1741 | 0.377518 | -0.826542 | false | [
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mp-1103897 | [
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7
] | 14 | 2 | [
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[
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"alpha": 110.0215072631836,
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} | 1 | ZnN6 | general_inorganic | false | null | 3.4182 | 0.398905 | 0.388685 | false | null | null |
mp-1120811 | [
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[
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} | 1 | Ca2O3 | general_inorganic | false | null | 0.1969 | 0.214206 | -2.432137 | false | [
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mp-1143546 | [
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16,
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16
] | 10 | 2 | [
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[
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... | {
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} | 1 | LiS4 | electrolyte_relevant | true | 2 | 2.2075 | 0.212307 | -0.245437 | false | [
"li",
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] | null |
mp-1173348 | [
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[
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"alpha": 92.42537689208984,
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} | 1 | Sb26O53 | general_inorganic | false | null | 0.9422 | 0.423896 | -1.407049 | false | [
"oxide"
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mp-1173504 | [
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41,
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16,
16,
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16
] | 9 | 2 | [
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[
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"alpha": 92.13395690917969,
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} | 1 | NbS2 | hard_negative | false | null | 0 | 0.038143 | -1.310398 | true | [
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] | null |
mp-1178822 | [
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] | 32 | 2 | [
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[
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} | 1 | VC3 | hard_negative | false | null | 0 | 0.886532 | 0.595332 | true | [
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mp-1179615 | [
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[
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"alpha": 103.4832763671875,
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} | 1 | W17O47 | hard_negative | false | null | 0 | 0.872571 | -1.289378 | true | [
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] | null |
mp-1179651 | [
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] | 26 | 2 | [
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[
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... | {
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"alpha": 77.7786865234375,
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} | 1 | Si5O8 | general_inorganic | false | null | 3.4528 | 0.303363 | -2.717712 | false | [
"oxide",
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] | null |
mp-1182249 | [
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] | 56 | 2 | [
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[
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} | 1 | Fe3O4 | general_inorganic | false | null | 0.7399 | 0.049837 | -1.592806 | false | [
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] | null |
mp-1182503 | [
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] | 50 | 2 | [
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[
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} | 1 | Fe8O17 | hard_negative | false | null | 0 | 0.250517 | -1.115156 | true | [
"oxide",
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] | null |
mp-1184796 | [
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9,
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9
] | 10 | 2 | [
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[
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[
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... | {
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"alpha": 79.57144165039062,
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} | 1 | H3F2 | general_inorganic | false | null | 8.0745 | 0 | -1.406991 | false | [
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] | null |
mp-1195198 | [
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16,
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] | 32 | 2 | [
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[
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... | {
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"alpha": 90.01890563964844,
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} | 1 | H3S | general_inorganic | false | null | 4.3472 | 0.010304 | -0.117762 | false | [
"sulfide"
] | null |
mp-1203554 | [
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] | 46 | 2 | [
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[
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0.9967749714851379... | {
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} | 1 | Al4Si19 | hard_negative | false | null | 0 | 0.232257 | 0.232257 | true | [
"metallic"
] | null |
mp-1212508 | [
"Mg",
"Mn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
25,
25,
25,
25,
25,
25
] | 16 | 2 | [
[
0.3329240083694458,
0.7536739706993103,
0.8779500126838684
],
[
0.33514800667762756,
0.7225520014762878,
0.3715899884700775
],
[
0.32746198773384094,
0.5073649883270264,
0.6234539747238159
],
[
0.3297240138053894,
0.002655999967828393,
0.63019198179245
... | {
"a": 4.677243709564209,
"b": 6.0280280113220215,
"c": 10.631624221801758,
"alpha": 89.8062515258789,
"beta": 89.93450164794922,
"gamma": 89.97288513183594
} | 1 | Mg5Mn3 | hard_negative | false | null | 0 | 0.287666 | 0.287666 | true | [
"metallic"
] | null |
mp-1214306 | [
"Ca",
"In"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
49,
49,
49,
49,
49,
49
] | 22 | 2 | [
[
0.29478299617767334,
0.9429929852485657,
0.7809860110282898
],
[
0.8662139773368835,
0.5803599953651428,
0.7614579796791077
],
[
0.03721800073981285,
0.3807849884033203,
0.22269600629806519
],
[
0.803961992263794,
0.17787399888038635,
0.46037399768829346... | {
"a": 9.58934497833252,
"b": 9.691760063171387,
"c": 9.756180763244629,
"alpha": 98.90777587890625,
"beta": 101.07144927978516,
"gamma": 119.56156921386719
} | 1 | Ca8In3 | hard_negative | false | null | 0 | 0.000185 | -0.417406 | true | [
"metallic"
] | null |
mp-1214795 | [
"I",
"Bi"
] | [
83,
83,
83,
83,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0.9184330105781555,
0.9487490057945251,
0.8493670225143433
],
[
0.29493600130081177,
0.30265501141548157,
0.8182420134544373
],
[
0.794107973575592,
0.8139359951019287,
0.3224569857120514
],
[
0.4282509982585907,
0.4471150040626526,
0.3552590012550354
... | {
"a": 10.731389999389648,
"b": 10.751581192016602,
"c": 18.214099884033203,
"alpha": 92.77957153320312,
"beta": 97.19205474853516,
"gamma": 114.48786926269531
} | 1 | BiI5 | hard_negative | false | null | 0.0682 | 0.013227 | -0.497697 | false | [
"halide"
] | null |
mp-1215724 | [
"Zn",
"Ag"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 18 | 2 | [
[
0.7637979984283447,
0.004091000184416771,
0.3315010070800781
],
[
0.7577720284461975,
0.49536100029945374,
0.8300459980964661
],
[
0.24732300639152527,
0.49791601300239563,
0.16999100148677826
],
[
0.24689899384975433,
0.9998599886894226,
0.6663100123405... | {
"a": 2.899786949157715,
"b": 7.659968852996826,
"c": 13.269558906555176,
"alpha": 90.62635803222656,
"beta": 90.31220245361328,
"gamma": 90.66826629638672
} | 1 | ZnAg | hard_negative | false | null | 0 | 0.01084 | -0.024743 | true | [
"metallic"
] | null |
mp-1216020 | [
"Cu",
"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,
30,
30,
30,
30,
30,
30,
30,
30,
30,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 2 | [
[
0.21598699688911438,
0.00011899999663000926,
0.9994339942932129
],
[
0.7169470191001892,
0.4994269907474518,
0.5003629922866821
],
[
0.49995699524879456,
0.2839660048484802,
0.5005030035972595
],
[
0.002578000072389841,
0.7824159860610962,
0.997539997100... | {
"a": 7.685582160949707,
"b": 7.687945365905762,
"c": 12.623713493347168,
"alpha": 89.93724060058594,
"beta": 89.92581176757812,
"gamma": 70.68331909179688
} | 1 | Zn35Cu17 | hard_negative | false | null | 0 | 0 | -0.101228 | true | [
"metallic"
] | null |
mp-1216446 | [
"V",
"Te"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
52,
52,
52,
52,
52,
52,
52,
52
] | 17 | 2 | [
[
0.5072144269943237,
0.5061143040657043,
0.722766637802124
],
[
0.5000665187835693,
0.4997948408126831,
0.2765192687511444
],
[
0.576598584651947,
0.19701580703258514,
0.44758284091949463
],
[
0.5778496265411377,
0.21184708178043365,
0.9437366724014282
... | {
"a": 7.232451438903809,
"b": 7.388399124145508,
"c": 7.836896896362305,
"alpha": 105.16352844238281,
"beta": 105.41102600097656,
"gamma": 89.75212097167969
} | 1 | V9Te8 | hard_negative | false | null | 0 | 0.01025 | -0.49964 | true | [
"metallic"
] | null |
mp-1217322 | [
"Se",
"Te"
] | [
52,
52,
52,
34,
34,
34
] | 6 | 2 | [
[
0.9877875447273254,
0.7437615990638733,
0.9965874552726746
],
[
0.24992026388645172,
0.001761410036124289,
0.17519089579582214
],
[
0.24344158172607422,
0.009856070391833782,
0.6615766882896423
],
[
0.7671872973442078,
0.22847424447536469,
0.341907769441... | {
"a": 4.423882007598877,
"b": 4.532095909118652,
"c": 10.897172927856445,
"alpha": 88.7332763671875,
"beta": 89.38160705566406,
"gamma": 61.79864501953125
} | 1 | TeSe | general_inorganic | false | null | 0.7062 | 0 | -0.010931 | false | null | null |
mp-1218141 | [
"O",
"Ta"
] | [
73,
73,
8,
8,
8,
8,
8
] | 7 | 2 | [
[
0.9072620272636414,
0.008561999537050724,
0.9801509976387024
],
[
0.5112869739532471,
0.9962310194969177,
0.5382609963417053
],
[
0.9921219944953918,
0.5066140294075012,
0.9581320285797119
],
[
0.4936769902706146,
0.49348199367523193,
0.5479099750518799
... | {
"a": 3.40078067779541,
"b": 3.860257148742676,
"c": 8.21230411529541,
"alpha": 90.74534606933594,
"beta": 94.88874816894531,
"gamma": 90.11964416503906
} | 1 | Ta2O5 | general_inorganic | false | null | 2.5913 | 0.155211 | -3.191352 | false | [
"oxide"
] | null |
mp-1219328 | [
"S",
"Se"
] | [
34,
34,
34,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.5001174807548523,
0.17884241044521332,
0.6125733256340027
],
[
0.49175068736076355,
0.8199209570884705,
0.6136924028396606
],
[
0.012660150416195393,
0.32161757349967957,
0.887037456035614
],
[
0.2611536681652069,
0.22945179045200348,
0.492303341627120... | {
"a": 4.847644329071045,
"b": 9.399073600769043,
"c": 15.112161636352539,
"alpha": 89.98312377929688,
"beta": 89.7871322631836,
"gamma": 89.95586395263672
} | 1 | SeS7 | general_inorganic | false | null | 1.8983 | 0.018885 | 0.018885 | false | [
"sulfide"
] | null |
mp-1219820 | [
"Sr",
"Hg"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
... | 130 | 2 | [
[
0.5022715926170349,
0.41788724064826965,
0.37497010827064514
],
[
0.4992804229259491,
0.9199097156524658,
0.8708178400993347
],
[
0.49901580810546875,
0.8499707579612732,
0.09210579097270966
],
[
0.4951428174972534,
0.34956634044647217,
0.594496846199035... | {
"a": 9.924273490905762,
"b": 13.550572395324707,
"c": 26.626548767089844,
"alpha": 88.75289154052734,
"beta": 89.98597717285156,
"gamma": 89.93634796142578
} | 1 | Sr21Hg109 | hard_negative | false | null | 0 | 0 | -0.280318 | true | [
"metallic"
] | null |
mp-1220657 | [
"S",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | [
[
0.6726851463317871,
0.5192846059799194,
0.9840966463088989
],
[
0.003109379904344678,
0.9954667091369629,
0.0016507599502801895
],
[
0.5973412990570068,
0.20378676056861877,
0.20464524626731873
],
[
0.19700704514980316,
0.3980141282081604,
0.397238582372... | {
"a": 5.861420631408691,
"b": 7.170202732086182,
"c": 7.943476676940918,
"alpha": 107.93428802490234,
"beta": 97.20219421386719,
"gamma": 105.72480773925781
} | 1 | Nb3S5 | hard_negative | false | null | 0.0657 | 0.000469 | -1.419639 | false | [
"sulfide"
] | null |
mp-1221884 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 46 | 2 | [
[
0.017374999821186066,
0.9418330192565918,
0.11695799976587296
],
[
0.9726759791374207,
0.05497400090098381,
0.8803799748420715
],
[
0.7462009787559509,
0.7140390276908875,
0.7873730063438416
],
[
0.2548939883708954,
0.28565698862075806,
0.212980002164840... | {
"a": 3.9064419269561768,
"b": 11.371749877929688,
"c": 15.032089233398438,
"alpha": 93.64732360839844,
"beta": 97.41968536376953,
"gamma": 99.877685546875
} | 1 | Mo13O33 | hard_negative | false | null | 0 | 0.051777 | -1.911595 | true | [
"oxide",
"metallic"
] | null |
mp-1222233 | [
"Mn",
"As"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 39 | 2 | [
[
0.1355459988117218,
0.9329370260238647,
0.5969020128250122
],
[
0.13008800148963928,
0.43223699927330017,
0.592631995677948
],
[
0.8705199956893921,
0.068121999502182,
0.407817006111145
],
[
0.8702430129051208,
0.5682889819145203,
0.4087679982185364
],... | {
"a": 6.719000816345215,
"b": 7.014543533325195,
"c": 12.853769302368164,
"alpha": 97.84380340576172,
"beta": 97.71992492675781,
"gamma": 104.92936706542969
} | 1 | Mn23As16 | hard_negative | false | null | 0 | 0.080014 | -0.13748 | true | [
"metallic"
] | null |
mp-1224298 | [
"In",
"Pt"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 21 | 2 | [
[
0.16782809793949127,
0.9326180815696716,
0.6688699126243591
],
[
0.7468449473381042,
0.507998526096344,
0.6896424293518066
],
[
0.8269155621528625,
0.055155519396066666,
0.3062744736671448
],
[
0.2441319078207016,
0.4854882061481476,
0.307916522026062
... | {
"a": 7.154867172241211,
"b": 7.1635422706604,
"c": 8.865346908569336,
"alpha": 108.14617156982422,
"beta": 107.83982849121094,
"gamma": 103.24992370605469
} | 1 | In3Pt4 | hard_negative | false | null | 0 | 0.041299 | -0.544772 | true | [
"metallic"
] | null |
mp-1224870 | [
"Ga",
"Ag"
] | [
31,
31,
31,
31,
31,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 18 | 2 | [
[
0.7516384124755859,
0.0006242200033739209,
0.33313262462615967
],
[
0.24951398372650146,
0.9991247057914734,
0.6680634617805481
],
[
0.24677683413028717,
0.5001274943351746,
0.16496196389198303
],
[
0.9942170977592468,
0.0005361799849197268,
0.9988645911... | {
"a": 2.8888230323791504,
"b": 7.757181644439697,
"c": 13.365811347961426,
"alpha": 89.99647521972656,
"beta": 89.93986511230469,
"gamma": 89.93214416503906
} | 1 | Ga5Ag13 | hard_negative | false | null | 0 | 0.014018 | -0.002919 | true | [
"metallic"
] | null |
mp-1225980 | [
"Cu",
"Sn"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 35 | 2 | [
[
0.7577400207519531,
0.3122130036354065,
0.19176100194454193
],
[
0.255838006734848,
0.18789400160312653,
0.8102329969406128
],
[
0.24680200219154358,
0.6872940063476562,
0.8120800256729126
],
[
0.7462639808654785,
0.8136469721794128,
0.1899780035018921
... | {
"a": 7.548664093017578,
"b": 9.776530265808105,
"c": 9.792879104614258,
"alpha": 116.54956817626953,
"beta": 90.17546844482422,
"gamma": 90.32568359375
} | 1 | Cu19Sn16 | hard_negative | false | null | 0 | 0.016393 | 0.016393 | true | [
"metallic"
] | null |
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