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-2698 | [
"Cu",
"Y"
] | [
39,
39,
39,
39,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0,
0.25,
0.5442836284637451
],
[
0,
0.75,
0.45571640133857727
],
[
0.5,
0.75,
0.04428359866142273
],
[
0.5,
0.25,
0.9557163715362549
],
[
0,
0.44708961248397827,
0.16483356058597565
],
[
0,
0.5529103875160217,
0.8351664543... | {
"a": 4.29160737991333,
"b": 6.808308124542236,
"c": 7.247257232666016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | YCu2 | hard_negative | false | null | 0 | 0 | -0.246509 | true | [
"metallic"
] | null |
mp-2801 | [
"Cu",
"Ce"
] | [
58,
58,
58,
58,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.5,
0.25,
0.4788742661476135
],
[
0.5,
0.75,
0.5211257338523865
],
[
0,
0.75,
0.9788742661476135
],
[
0,
0.25,
0.021125730127096176
],
[
0,
0.03173017501831055,
0.6664128303527832
],
[
0,
0.9682698249816895,
0.33358719944... | {
"a": 4.376364231109619,
"b": 6.5715765953063965,
"c": 7.511801242828369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CeCu2 | hard_negative | false | null | 0 | 0 | -0.110831 | true | [
"metallic"
] | null |
mp-30356 | [
"Sr",
"Ag"
] | [
38,
38,
38,
38,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0.5,
0.75,
0.5450130105018616
],
[
0.5,
0.25,
0.4549870193004608
],
[
0,
0.25,
0.04501298815011978
],
[
0,
0.75,
0.9549869894981384
],
[
0.5,
0.4454055428504944,
0.8376893401145935
],
[
0.5,
0.5545944571495056,
0.162310674... | {
"a": 4.762591361999512,
"b": 7.7625298500061035,
"c": 8.314507484436035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SrAg2 | hard_negative | false | null | 0 | 0 | -0.279197 | true | [
"metallic"
] | null |
mp-30415 | [
"Pr",
"Au"
] | [
59,
59,
59,
59,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 2 | [
[
0.5,
0.75,
0.9656570553779602
],
[
0.5,
0.25,
0.034342918545007706
],
[
0,
0.25,
0.4656570851802826
],
[
0,
0.75,
0.5343429446220398
],
[
0,
0.46840736269950867,
0.8396525979042053
],
[
0,
0.531592607498169,
0.160347416996... | {
"a": 4.55775260925293,
"b": 7.248790740966797,
"c": 8.488204002380371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | PrAu2 | hard_negative | false | null | 0 | 0 | -0.756491 | true | [
"metallic"
] | null |
mp-30435 | [
"Zn",
"Ba"
] | [
56,
56,
56,
56,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0,
0.5630004405975342,
0.25
],
[
0,
0.4369995594024658,
0.75
],
[
0.5,
0.06300043314695358,
0.75
],
[
0.5,
0.9369995594024658,
0.25
],
[
0.5,
0.6540687680244446,
0.9166746139526367
],
[
0.5,
0.3459312617778778,
0.083325371... | {
"a": 5.074387073516846,
"b": 7.5743489265441895,
"c": 8.132516860961914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | BaZn2 | hard_negative | false | null | 0 | 0 | -0.197343 | true | [
"metallic"
] | null |
mp-30487 | [
"Cd",
"Eu"
] | [
63,
63,
63,
63,
48,
48,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
0,
0.75,
0.042065151035785675
],
[
0,
0.25,
0.9579348564147949
],
[
0.5,
0.25,
0.5420651435852051
],
[
0.5,
0.75,
0.4579348564147949
],
[
0,
0.447185218334198,
0.3351064920425415
],
[
0,
0.552814781665802,
0.66489350795745... | {
"a": 5.044522762298584,
"b": 7.794681549072266,
"c": 8.424702644348145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | EuCd2 | hard_negative | false | null | 0 | 0 | -0.382334 | true | [
"metallic"
] | null |
mp-30584 | [
"Cu",
"Ho"
] | [
67,
67,
67,
67,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.5,
0.25,
0.04416044056415558
],
[
0.5,
0.75,
0.9558395743370056
],
[
0,
0.75,
0.5441604256629944
],
[
0,
0.25,
0.4558395743370056
],
[
0.5,
0.4487300217151642,
0.6642274260520935
],
[
0.5,
0.5512699484825134,
0.335772573... | {
"a": 4.255995750427246,
"b": 6.70863151550293,
"c": 7.225841522216797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | HoCu2 | hard_negative | false | null | 0 | 0 | -0.279109 | true | [
"metallic"
] | null |
mp-30717 | [
"K",
"Hg"
] | [
19,
19,
19,
19,
80,
80,
80,
80,
80,
80,
80,
80
] | 12 | 2 | [
[
0.5,
0.25,
0.4508344531059265
],
[
0,
0.25,
0.049165550619363785
],
[
0,
0.75,
0.9508344531059265
],
[
0.5,
0.75,
0.5491655468940735
],
[
0,
0.9465687870979309,
0.33714279532432556
],
[
0.5,
0.5534312129020691,
0.162857189... | {
"a": 5.250984191894531,
"b": 7.936147212982178,
"c": 9.146493911743164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | KHg2 | hard_negative | false | null | 0 | 0 | -0.296519 | true | [
"metallic"
] | null |
mp-30800 | [
"Zn",
"Nd"
] | [
60,
60,
60,
60,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0,
0.459425151348114,
0.25
],
[
0,
0.540574848651886,
0.75
],
[
0.5,
0.959425151348114,
0.75
],
[
0.5,
0.040574848651885986,
0.25
],
[
0.5,
0.6648486852645874,
0.05795763432979584
],
[
0.5,
0.335151344537735,
0.94204235076... | {
"a": 4.580219268798828,
"b": 7.42598295211792,
"c": 7.447262287139893,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | NdZn2 | hard_negative | false | null | 0 | 0 | -0.367923 | true | [
"metallic"
] | null |
mp-434 | [
"Sr",
"Au"
] | [
38,
38,
38,
38,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 2 | [
[
0,
0.75,
0.46248936653137207
],
[
0,
0.25,
0.5375106334686279
],
[
0.5,
0.25,
0.9624893665313721
],
[
0.5,
0.75,
0.037510618567466736
],
[
0.5,
0.45841285586357117,
0.33814936876296997
],
[
0.5,
0.5415871143341064,
0.66185... | {
"a": 4.702662467956543,
"b": 7.571461200714111,
"c": 8.358211517333984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SrAu2 | hard_negative | false | null | 0 | 0 | -0.791558 | true | [
"metallic"
] | null |
mp-443 | [
"Ca",
"Au"
] | [
20,
20,
20,
20,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 2 | [
[
0,
0.25,
0.45770177245140076
],
[
0,
0.75,
0.5422981977462769
],
[
0.5,
0.75,
0.9577018022537231
],
[
0.5,
0.25,
0.042298220098018646
],
[
0.5,
0.9607478976249695,
0.33989548683166504
],
[
0.5,
0.039252083748579025,
0.6601... | {
"a": 4.5799970626831055,
"b": 7.0849223136901855,
"c": 8.302754402160645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CaAu2 | hard_negative | false | null | 0 | 0 | -0.774711 | true | [
"metallic"
] | null |
mp-510173 | [
"Ga",
"Pu"
] | [
94,
94,
94,
94,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 20 | 2 | [
[
0.5,
0.25,
0.8872275352478027
],
[
0,
0.25,
0.6127724647521973
],
[
0,
0.75,
0.3872275650501251
],
[
0.5,
0.75,
0.11277244240045547
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.75,
0.6092776656150818
],
... | {
"a": 4.370331287384033,
"b": 6.301665782928467,
"c": 13.650252342224121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | PuGa4 | hard_negative | false | null | 0 | 0.002849 | -0.396198 | true | [
"metallic"
] | null |
mp-542776 | [
"Al",
"Pu"
] | [
94,
94,
94,
94,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0,
0.25,
0.6125414967536926
],
[
0.5,
0.25,
0.8874585032463074
],
[
0.5,
0.75,
0.11254146695137024
],
[
0,
0.75,
0.38745853304862976
],
[
0.5,
0.75,
0.8860116600990295
],
[
0,
0.75,
0.6139883399009705
],
[
0,
0... | {
"a": 4.384721755981445,
"b": 6.2299723625183105,
"c": 13.7105712890625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | PuAl4 | hard_negative | false | null | 0 | 0 | -0.337477 | true | [
"metallic"
] | null |
mp-557933 | [
"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,
8,
8,
8,
8,
8,
8,
... | 144 | 2 | [
[
0.812255859375,
0.564405620098114,
0.0598381906747818
],
[
0.18898025155067444,
0.5552764534950256,
0.6771305799484253
],
[
0.31714510917663574,
0.75,
0.013799539767205715
],
[
0.8132593631744385,
0.25,
0.12829521298408508
],
[
0.187744140625,
... | {
"a": 8.373700141906738,
"b": 14.51904296875,
"c": 20.4321231842041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SiO2 | general_inorganic | false | null | 5.5688 | 0.013429 | -3.259403 | false | [
"oxide",
"silicate"
] | null |
mp-560336 | [
"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,
... | 192 | 2 | [
[
0.3163999915122986,
0.6015790104866028,
0.026052000001072884
],
[
0.3163999915122986,
0.3984209895133972,
0.9739480018615723
],
[
0.8157715201377869,
0.25,
0.13356049358844757
],
[
0.8164680004119873,
0.75,
0.003763000015169382
],
[
0.81577152013... | {
"a": 8.581892013549805,
"b": 19.30164909362793,
"c": 23.46989631652832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SiO2 | general_inorganic | false | null | 5.5922 | 0.01843 | -3.254402 | false | [
"oxide",
"silicate"
] | null |
mp-567258 | [
"Zn",
"La"
] | [
57,
57,
57,
57,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0,
0.5420526266098022,
0.25
],
[
0,
0.45794737339019775,
0.75
],
[
0.5,
0.04205261915922165,
0.75
],
[
0.5,
0.9579473733901978,
0.25
],
[
0.5,
0.3361794054508209,
0.43728482723236084
],
[
0,
0.16382060945034027,
0.43728482... | {
"a": 4.670001983642578,
"b": 7.48199987411499,
"c": 7.596945285797119,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | LaZn2 | hard_negative | false | null | 0 | 0 | -0.398621 | true | [
"metallic"
] | null |
mp-567538 | [
"Cu",
"Yb"
] | [
70,
70,
70,
70,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0,
0.75,
0.45319944620132446
],
[
0,
0.25,
0.5468005537986755
],
[
0.5,
0.25,
0.9531994462013245
],
[
0.5,
0.75,
0.04680056869983673
],
[
0.5,
0.0527958869934082,
0.3360908031463623
],
[
0.5,
0.9472041130065918,
0.66390919... | {
"a": 4.200660705566406,
"b": 6.627845764160156,
"c": 7.182581424713135,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | YbCu2 | hard_negative | false | null | 0 | 0 | -0.302869 | true | [
"metallic"
] | null |
mp-567695 | [
"Mn",
"U"
] | [
92,
92,
92,
92,
25,
25,
25,
25,
25,
25,
25,
25
] | 12 | 2 | [
[
0,
0.25,
0.8652700185775757
],
[
0,
0.75,
0.1347299963235855
],
[
0.5,
0.75,
0.3652699887752533
],
[
0.5,
0.25,
0.6347299814224243
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
... | {
"a": 4.406030178070068,
"b": 5.2355499267578125,
"c": 7.425665855407715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | UMn2 | hard_negative | false | null | 0 | 0 | -0.046065 | true | [
"metallic"
] | null |
mp-568526 | [
"Sr",
"Hg"
] | [
38,
38,
38,
38,
80,
80,
80,
80,
80,
80,
80,
80
] | 12 | 2 | [
[
0,
0.75,
0.5110293030738831
],
[
0,
0.25,
0.48897069692611694
],
[
0.5,
0.25,
0.011029309593141079
],
[
0.5,
0.75,
0.9889706969261169
],
[
0.5,
0.015197490341961384,
0.6661100387573242
],
[
0,
0.015197490341961384,
0.83388... | {
"a": 5.022262096405029,
"b": 7.875590801239014,
"c": 8.743597984313965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SrHg2 | hard_negative | false | null | 0 | 0 | -0.486362 | true | [
"metallic"
] | null |
mp-568559 | [
"Ag",
"Yb"
] | [
70,
70,
70,
70,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0,
0.75,
0.4563406705856323
],
[
0,
0.25,
0.5436593294143677
],
[
0.5,
0.25,
0.9563406705856323
],
[
0.5,
0.75,
0.04365931451320648
],
[
0.5,
0.9617180824279785,
0.6649318337440491
],
[
0,
0.9617180824279785,
0.83506816625... | {
"a": 4.651830673217773,
"b": 6.777673721313477,
"c": 7.996329307556152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | YbAg2 | hard_negative | false | null | 0 | 0.095203 | -0.263882 | true | [
"metallic"
] | null |
mp-569128 | [
"B",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
... | 64 | 2 | [
[
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0.26836296916007996,
0.25
],
[
0.9360750317573547,
0.26836296916007996,
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[
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0.25
],
[
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0.7316370010375977,... | {
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"c": 12.550065040588379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SiB3 | general_inorganic | false | null | 1.408 | 0 | -0.04415 | false | null | null |
mp-569406 | [
"Zn",
"Tm"
] | [
69,
69,
69,
69,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
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[
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[
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],
[
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0.3339613378047943
],
[
0.5,
0.9570119976997375,
0.166038662... | {
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"b": 6.902163028717041,
"c": 7.476933002471924,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | TmZn2 | hard_negative | false | null | 0 | 0 | -0.445125 | true | [
"metallic"
] | null |
mp-569426 | [
"Zn",
"Sr"
] | [
38,
38,
38,
38,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0,
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0.25
],
[
0,
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0.75
],
[
0.5,
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0.75
],
[
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0.25
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[
0,
0.6635854840278625,
0.06890332698822021
],
[
0,
0.33641448616981506,
0.931096673... | {
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"b": 7.660745620727539,
"c": 7.729498386383057,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SrZn2 | hard_negative | false | null | 0 | 0 | -0.228043 | true | [
"metallic"
] | null |
mp-570093 | [
"Zn",
"Dy"
] | [
66,
66,
66,
66,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
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0.25,
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],
[
0.5,
0.75,
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],
[
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],
[
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0.25,
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],
[
0.5,
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0.6659704446792603
],
[
0,
0.4541963040828705,
0.834029555320... | {
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"b": 7.051948547363281,
"c": 7.486873149871826,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | DyZn2 | hard_negative | false | null | 0 | 0 | -0.447583 | true | [
"metallic"
] | null |
mp-574122 | [
"Al",
"U"
] | [
92,
92,
92,
92,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0,
0.25,
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],
[
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[
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[
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[
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],
[
0.5,
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0.1979808807... | {
"a": 4.341216087341309,
"b": 6.286770820617676,
"c": 13.910882949829102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | UAl4 | hard_negative | false | null | 0 | 0.001594 | -0.210381 | true | [
"metallic"
] | null |
mp-574379 | [
"Cs",
"Hg"
] | [
55,
55,
55,
55,
80,
80,
80,
80,
80,
80,
80,
80
] | 12 | 2 | [
[
0,
0.75,
0.5585768222808838
],
[
0.5,
0.75,
0.9414231777191162
],
[
0.5,
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[
0,
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],
[
0,
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0.833295464515686
],
[
0.5,
0.42930617928504944,
0.6667045354... | {
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"b": 8.8705472946167,
"c": 9.541236877441406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CsHg2 | hard_negative | false | null | 0 | 0 | -0.248798 | true | [
"metallic"
] | null |
mp-582681 | [
"Cu",
"Au"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 40 | 2 | [
[
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0.75,
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],
[
0.5,
0.75,
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],
[
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],
[
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[
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],
[
0,
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],
[
0,
0... | {
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"c": 40.50448989868164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CuAu | hard_negative | false | null | 0 | 0.009104 | -0.039033 | true | [
"metallic"
] | null |
mp-600000 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
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],
[
0.5,
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0.08460391312837601
],
[
0.5,
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[
0,
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],
[
0.5,
0.34494489431381226,
0.5846039056777954... | {
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"c": 9.553506851196289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SiO2 | general_inorganic | false | null | 5.4117 | 0.015924 | -3.256907 | false | [
"oxide",
"silicate"
] | null |
mp-600031 | [
"O",
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] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 120 | 2 | [
[
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],
[
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],
[
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],
[
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0.3587777018547058,
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... | {
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"b": 13.46668529510498,
"c": 18.70356559753418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SiO2 | general_inorganic | false | null | 5.6567 | 0.016952 | -3.255879 | false | [
"oxide",
"silicate"
] | null |
mp-657 | [
"Zn",
"Yb"
] | [
70,
70,
70,
70,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
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[
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],
[
0.5,
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0.33393... | {
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"b": 6.855820178985596,
"c": 7.459178447723389,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | YbZn2 | hard_negative | false | null | 0 | 0 | -0.44814 | true | [
"metallic"
] | null |
mp-677 | [
"Sr",
"Cd"
] | [
38,
38,
38,
38,
48,
48,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
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0.25,
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],
[
0.5,
0.5563151836395264,
0.33564347028732... | {
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"b": 8.065889358520508,
"c": 8.501824378967285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SrCd2 | hard_negative | false | null | 0 | 0 | -0.32033 | true | [
"metallic"
] | null |
mp-681 | [
"Zn",
"Eu"
] | [
63,
63,
63,
63,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0,
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0.25
],
[
0,
0.5520891547203064,
0.75
],
[
0.5,
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[
0.5,
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[
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],
[
0.5,
0.33643484115600586,
0.93478566... | {
"a": 4.638998031616211,
"b": 7.490530967712402,
"c": 7.507752418518066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | EuZn2 | hard_negative | false | null | 0 | 0 | -0.300043 | true | [
"metallic"
] | null |
mp-759957 | [
"F",
"V"
] | [
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23,
23,
23,
23,
23,
23,
23,
9,
9,
9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 36 | 2 | [
[
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[
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[
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[
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[
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[
0,
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[
0.5,
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0.5
],
[
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0.5,
... | {
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"c": 10.788915634155273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | V2F7 | general_inorganic | false | null | 1.8102 | 0.006442 | -3.120383 | false | [
"halide"
] | null |
mp-962 | [
"Zn",
"Sm"
] | [
62,
62,
62,
62,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
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],
[
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],
[
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[
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],
[
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],
[
0,
0.4461844861507416,
0.83486944437... | {
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"b": 7.2994513511657715,
"c": 7.461942195892334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SmZn2 | hard_negative | false | null | 0 | 0 | -0.378333 | true | [
"metallic"
] | null |
mp-978275 | [
"B",
"Mg"
] | [
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12,
12,
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12,
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5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
... | 64 | 2 | [
[
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],
[
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[
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],
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],
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],
[
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],
[
0,
... | {
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"c": 10.437952041625977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | MgB7 | general_inorganic | false | null | 1.5414 | 0 | -0.157891 | false | null | null |
mp-9827 | [
"Rb",
"Hg"
] | [
37,
37,
37,
37,
80,
80,
80,
80,
80,
80,
80,
80
] | 12 | 2 | [
[
0,
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],
[
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],
[
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],
[
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],
[
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],
[
0,
0.5622173547744751,
0.3355228602886... | {
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"b": 8.457186698913574,
"c": 9.219507217407227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | RbHg2 | hard_negative | false | null | 0 | 0 | -0.265565 | true | [
"metallic"
] | null |
mp-998968 | [
"Ti",
"Mo"
] | [
22,
22,
22,
22,
42,
42,
42,
42
] | 8 | 2 | [
[
0,
0.75,
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],
[
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],
[
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],
[
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],
[
0,
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],
[
0.5,
0.25,
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],
[
0.5,
... | {
"a": 2.6562459468841553,
"b": 5.232647895812988,
"c": 10.020567893981934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | TiMo | hard_negative | false | null | 0 | 0.798895 | 0.709237 | true | [
"metallic"
] | null |
mp-1217494 | [
"Se",
"U"
] | [
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92,
92,
92,
92,
92,
92,
92,
92,
92,
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34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 31 | 2 | [
[
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],
[
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],
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],
[
0.3501090109348297,
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... | {
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"c": 6.693603992462158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 75 | U11Se20 | hard_negative | false | null | 0 | 0 | -1.471896 | true | [
"metallic"
] | null |
mp-1217564 | [
"S",
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] | [
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92,
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92,
92,
92,
92,
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92,
92,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 31 | 2 | [
[
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],
[
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],
[
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],
[
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... | {
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"c": 6.450545787811279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 75 | U11S20 | hard_negative | false | null | 0 | 0.098115 | -1.750497 | true | [
"sulfide",
"metallic"
] | null |
mp-29783 | [
"H",
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] | [
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1,
1,
1... | 112 | 2 | [
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],
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],
[
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],
[
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0.5699970126152039... | {
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"beta": 90,
"gamma": 90
} | 76 | B5H9 | general_inorganic | false | null | 5.9763 | 0.019774 | -0.061882 | false | null | null |
mp-541113 | [
"P",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
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
] | 40 | 2 | [
[
0.7429003119468689,
0.3787466287612915,
0.0003437699924688786
],
[
0.6212533712387085,
0.7429003119468689,
0.25034376978874207
],
[
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0.2570996582508087,
0.7503437995910645
],
[
0.2570996582508087,
0.6212533712387085,
0.5003437995910645... | {
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"b": 9.161691665649414,
"c": 16.848140716552734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 76 | Cs3P7 | general_inorganic | false | null | 2.4278 | 0 | -0.532562 | false | null | null |
mp-721582 | [
"H",
"S"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 2 | [
[
0.806525707244873,
0.13184575736522675,
0.6550272703170776
],
[
0.19347427785396576,
0.8681542277336121,
0.6550272703170776
],
[
0.8681542277336121,
0.806525707244873,
0.15502728521823883
],
[
0.13184575736522675,
0.19347427785396576,
0.15502728521823883... | {
"a": 13.40218734741211,
"b": 13.40218734741211,
"c": 4.32020378112793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 77 | H2S | general_inorganic | false | null | 4.2605 | 0.013522 | -0.157232 | false | [
"sulfide"
] | null |
mp-1038797 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
48,
48,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
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0,
0.7290337681770325
],
[
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0,
0.38706958293914795
],
[
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0.5,
0.7290337681770325
],
[
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0.5,
0.38706958293914795
],
[
0.9988972544670105,
0,
0.9969271421432495
... | {
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"c": 7.188243389129639,
"alpha": 90,
"beta": 102.20164489746094,
"gamma": 90
} | 8 | MgCd2 | hard_negative | false | null | 0 | 0.05581 | -0.007278 | true | [
"metallic"
] | null |
mp-1038860 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12
] | 12 | 2 | [
[
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0,
0.9784280061721802
],
[
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0.5,
0.6518170237541199
],
[
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0,
0.32778799533843994
],
[
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0.5,
0.07915300130844116
],
[
0.4797939956188202,
0.5,
0.9784280061721802
... | {
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"c": 8.061434745788574,
"alpha": 90,
"beta": 107.4791488647461,
"gamma": 90
} | 8 | Ce2Mg | hard_negative | false | null | 0 | 0.07227 | 0.048008 | true | [
"metallic"
] | null |
mp-1038866 | [
"Mg",
"Ca"
] | [
20,
20,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
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0,
0.727698028087616
],
[
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0.5,
0.727698028087616
],
[
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0,
0.009068000130355358
],
[
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0.5,
0.6619219779968262
],
[
0.9368259906768799,
0,
0.38109099864959717
]... | {
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"c": 7.579870223999023,
"alpha": 90,
"beta": 104.25959777832031,
"gamma": 90
} | 8 | CaMg5 | hard_negative | false | null | 0 | 0.087344 | 0.028595 | true | [
"metallic"
] | null |
mp-1038899 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
83,
83,
83,
83
] | 12 | 2 | [
[
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0,
0.000783999974373728
],
[
0.8402789831161499,
0.5,
0.6725630164146423
],
[
0.662202000617981,
0,
0.3285039961338043
],
[
0.7771639823913574,
0.5,
0.05502999946475029
],
[
0.49885401129722595,
0.5,
0.0007839999743737... | {
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"c": 7.847070693969727,
"alpha": 90,
"beta": 100.6661605834961,
"gamma": 90
} | 8 | Mg2Bi | hard_negative | false | null | 0 | 0.186185 | 0.037296 | true | [
"metallic"
] | null |
mp-1038970 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
83,
83,
83,
83,
83,
83
] | 12 | 2 | [
[
0.5191249847412109,
0.5,
0.0013000000035390258
],
[
0.8951240181922913,
0.5,
0.274057000875473
],
[
0.8134250044822693,
0.5,
0.6708170175552368
],
[
0.01912499964237213,
0,
0.0013000000035390258
],
[
0.39512398838996887,
0,
0.274057000875... | {
"a": 11.925505638122559,
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"c": 8.76403522491455,
"alpha": 90,
"beta": 110.89431762695312,
"gamma": 90
} | 8 | MgBi | hard_negative | false | null | 0 | 0.151989 | 0.003101 | true | [
"metallic"
] | null |
mp-1038993 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
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0,
0.7368050217628479
],
[
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0,
0.37860000133514404
],
[
0.11910299956798553,
0.5,
0.7368050217628479
],
[
0.4384729862213135,
0.5,
0.37860000133514404
],
[
0.9942449927330017,
0,
0.9977710247039795
... | {
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"c": 7.928936958312988,
"alpha": 90,
"beta": 102.1838150024414,
"gamma": 90
} | 8 | CaMg2 | hard_negative | false | null | 0 | 0.148505 | 0.031007 | true | [
"metallic"
] | null |
mp-1039086 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
12,
12
] | 12 | 2 | [
[
0.004263760056346655,
0,
0.07394225150346756
],
[
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0.36609122157096863
],
[
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0,
0.5270888209342957
],
[
0.3607136011123657,
0,
0.7194828391075134
],
[
0.1937675178050995,
0.5,
0.92103356122970... | {
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"c": 9.45129680633545,
"alpha": 90,
"beta": 110.98389434814453,
"gamma": 90
} | 8 | Ca5Mg | hard_negative | false | null | 0 | 0.027925 | -0.00145 | true | [
"metallic"
] | null |
mp-1039088 | [
"Mg",
"Ce"
] | [
58,
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.612492024898529,
0,
0.7258729934692383
],
[
0.11249200254678726,
0.5,
0.7258729934692383
],
[
0.9943839907646179,
0,
0.005390999838709831
],
[
0.8375170230865479,
0.5,
0.6635739803314209
],
[
0.9395670294761658,
0,
0.3796519935131073
... | {
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"c": 7.720659255981445,
"alpha": 90,
"beta": 104.54019927978516,
"gamma": 90
} | 8 | CeMg5 | hard_negative | false | null | 0 | 0.073331 | 0.027961 | true | [
"metallic"
] | null |
mp-1039222 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
0.996729850769043,
0,
0.9934839010238647
],
[
0.9456717371940613,
0,
0.3934039771556854
],
[
0.6692970991134644,
0,
0.33418670296669006
],
[
0.4967298209667206,
0.5,
0.9934839010238647
],
[
0.4456717371940613,
0.5,
0.3934039771556854
],... | {
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"c": 7.280580520629883,
"alpha": 90,
"beta": 105.8292465209961,
"gamma": 90
} | 8 | MgCd | hard_negative | false | null | 0 | 0.046854 | -0.047778 | true | [
"metallic"
] | null |
mp-1039360 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.9799270033836365,
0,
0.9935610294342041
],
[
0.6222180128097534,
0,
0.7261260151863098
],
[
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0.33288899064064026
],
[
0.4799270033836365,
0.5,
0.9935610294342041
],
[
0.12221799790859222,
0.5,
0.7261260151863098
... | {
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"c": 8.278341293334961,
"alpha": 90,
"beta": 105.80903625488281,
"gamma": 90
} | 8 | CaMg | hard_negative | false | null | 0 | 0.080239 | -0.007885 | true | [
"metallic"
] | null |
mp-1039481 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.6190909743309021,
0,
0.7006239891052246
],
[
0.8225319981575012,
0.5,
0.6560199856758118
],
[
0.9481819868087769,
0,
0.42789900302886963
],
[
0.11909099668264389,
0.5,
0.7006239891052246
],
[
0.3225319981575012,
0,
0.6560199856758118
... | {
"a": 12.532872200012207,
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"c": 7.999557971954346,
"alpha": 90,
"beta": 103.04852294921875,
"gamma": 90
} | 8 | CeMg | hard_negative | false | null | 0 | 0.063471 | 0.027078 | true | [
"metallic"
] | null |
mp-1039531 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
12,
12,
12,
12
] | 12 | 2 | [
[
0.507498025894165,
0.5,
0.9908159971237183
],
[
0.8353220224380493,
0.5,
0.6552839875221252
],
[
0.6533219814300537,
0,
0.3460659980773926
],
[
0.7802479863166809,
0.5,
0.060972001403570175
],
[
0.00749799981713295,
0,
0.9908159971237183
... | {
"a": 13.954733848571777,
"b": 3.705533981323242,
"c": 8.5154390335083,
"alpha": 90,
"beta": 103.65404510498047,
"gamma": 90
} | 8 | Ca2Mg | hard_negative | false | null | 0 | 0.08699 | 0.028241 | true | [
"metallic"
] | null |
mp-1039659 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5958713293075562,
0,
0.690874457359314
],
[
0.959673285484314,
0,
0.4218350052833557
],
[
0.09587129950523376,
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0.690874457359314
],
[
0.45967328548431396,
0.5,
0.4218350052833557
],
[
0.9955807328224182,
0,
0.0039049999322742224
... | {
"a": 12.766712188720703,
"b": 3.1859121322631836,
"c": 7.849134922027588,
"alpha": 90,
"beta": 107.8466796875,
"gamma": 90
} | 8 | CeMg2 | hard_negative | false | null | 0 | 0.07373 | 0.025207 | true | [
"metallic"
] | null |
mp-1040967 | [
"O",
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] | [
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24,
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24,
24,
24,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
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],
[
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],
[
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],
[
0.9213634729385376,
0.7365475296974182,
0.16533100605010986
],
[
0.7548804879188538,
... | {
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"c": 14.245972633361816,
"alpha": 90,
"beta": 90.14503479003906,
"gamma": 90
} | 8 | CrO2 | hard_negative | false | null | 0 | 0.183367 | -1.864334 | true | [
"oxide",
"metallic"
] | null |
mp-1041282 | [
"O",
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] | [
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74,
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74,
74,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
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],
[
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],
[
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],
[
0.5796775221824646,
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0.1694139987230301
],
[
0.009... | {
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"c": 15.031972885131836,
"alpha": 90,
"beta": 90.48310089111328,
"gamma": 90
} | 8 | WO2 | general_inorganic | false | null | 1.6421 | 0.340654 | -1.696013 | false | [
"oxide"
] | null |
mp-1042045 | [
"O",
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] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | [
[
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],
[
0.747418999671936,
0,
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],
[
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],
[
0.6518779993057251,
0,
0.46574699878692627
],
[
0.6257845163345337,
... | {
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"c": 18.819664001464844,
"alpha": 90,
"beta": 100.77946472167969,
"gamma": 90
} | 8 | NiO2 | hard_negative | false | null | 0 | 0.486627 | -0.327512 | true | [
"oxide",
"metallic"
] | null |
mp-1044867 | [
"O",
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] | [
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83,
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83,
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83,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
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8,
8,... | 72 | 2 | [
[
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],
[
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],
[
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],
[
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],
[
0.52257... | {
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"c": 15.251341819763184,
"alpha": 90,
"beta": 92.53751373291016,
"gamma": 90
} | 8 | BiO2 | general_inorganic | false | null | 0.4205 | 0.157367 | -1.302397 | false | [
"oxide"
] | null |
mp-1063118 | [
"O",
"Si"
] | [
14,
14,
14,
14,
8,
8
] | 6 | 2 | [
[
0.3476429879665375,
0,
0.9377490282058716
],
[
0.21112899482250214,
0.5,
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],
[
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],
[
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],
[
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0.5160099864006042
... | {
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"c": 4.456859588623047,
"alpha": 90,
"beta": 114.15348815917969,
"gamma": 90
} | 8 | Si2O | hard_negative | false | null | 0 | 0.798464 | -0.837952 | true | [
"oxide",
"silicate",
"metallic"
] | null |
mp-1064952 | [
"N",
"Na"
] | [
11,
11,
7,
7,
7,
7,
7,
7
] | 8 | 2 | [
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0.9999920129776001
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[
0.6838265061378479,
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0.7304520010948181
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... | {
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"c": 5.627042770385742,
"alpha": 90,
"beta": 114.65352630615234,
"gamma": 90
} | 8 | NaN3 | general_inorganic | false | null | 4.0181 | 0.000639 | -0.166323 | false | null | null |
mp-1072993 | [
"Mg",
"Si"
] | [
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12,
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12,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 40 | 2 | [
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0.19762299954891205
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[
0.021942000836133957,
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[
0.9378759860992432,
0,
0.30297499895095... | {
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"alpha": 90,
"beta": 100.24749755859375,
"gamma": 90
} | 8 | Mg2Si3 | hard_negative | false | null | 0 | 0.215231 | 0.150072 | true | [
"metallic"
] | null |
mp-1073274 | [
"Mg",
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] | [
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12,
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12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
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[
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0.1612830013036728
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[
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0.4142509996891022
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[
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0.6271200180053711
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[
0.7251380085945129,
0.5,
0.8258079886436462... | {
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"c": 11.543089866638184,
"alpha": 90,
"beta": 109.82559967041016,
"gamma": 90
} | 8 | MgSi2 | hard_negative | false | null | 0 | 0.236684 | 0.182384 | true | [
"metallic"
] | null |
mp-1073692 | [
"Mg",
"Si"
] | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
[
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[
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[
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0.3311069905757904
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[
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0.660116970539093
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[
0.7811639904975891,
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0.12219300121068954
... | {
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"c": 10.028059959411621,
"alpha": 90,
"beta": 92.07583618164062,
"gamma": 90
} | 8 | MgSi | hard_negative | false | null | 0 | 0.188069 | 0.10662 | true | [
"metallic"
] | null |
mp-1073876 | [
"Mg",
"Si"
] | [
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12,
12,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 44 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 8 | Mg6Si5 | hard_negative | false | null | 0 | 0.256416 | 0.167562 | true | [
"metallic"
] | null |
mp-1074144 | [
"Mg",
"Si"
] | [
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12,
12,
12,
12,
12,
12,
12,
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14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 44 | 2 | [
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[
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],... | {
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"alpha": 90,
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"gamma": 90
} | 8 | Mg4Si7 | hard_negative | false | null | 0 | 0.333613 | 0.274378 | true | [
"metallic"
] | null |
mp-1074285 | [
"Mg",
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] | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
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12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 28 | 2 | [
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[
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],
[
0.... | {
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"c": 5.421415328979492,
"alpha": 90,
"beta": 121.75653839111328,
"gamma": 90
} | 8 | Mg4Si3 | hard_negative | false | null | 0 | 0.172772 | 0.079687 | true | [
"metallic"
] | null |
mp-1074947 | [
"Mg",
"Si"
] | [
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12,
12,
12,
12,
12,
12,
12,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 28 | 2 | [
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[
0.3453640043735504,
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0.9109129905700684
],
[
0.005100000184029341,
0,
0.338631004095077... | {
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"c": 9.985238075256348,
"alpha": 90,
"beta": 130.26560974121094,
"gamma": 90
} | 8 | Mg3Si4 | hard_negative | false | null | 0 | 0.239539 | 0.169725 | true | [
"metallic"
] | null |
mp-1075362 | [
"Mg",
"Si"
] | [
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12,
12,
12,
12,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 44 | 2 | [
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[
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[
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[
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],
[
0.8437820076942444,
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... | {
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"c": 7.108631610870361,
"alpha": 90,
"beta": 95.06669616699219,
"gamma": 90
} | 8 | Mg5Si6 | hard_negative | false | null | 0 | 0.223461 | 0.149416 | true | [
"metallic"
] | null |
mp-1077299 | [
"N",
"Re"
] | [
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
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0,
0.9394069910049438
],
[
0.25462600588798523,
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0.5016210079193115
],
[
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0.9394069910049438
],
[
0.7546259760856628,
0,
0.5016210079193115
],
[
0.5461949706077576,
0,
0.7976930141448975
... | {
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"b": 2.8711659908294678,
"c": 9.292141914367676,
"alpha": 90,
"beta": 102.9480209350586,
"gamma": 90
} | 8 | ReN2 | hard_negative | false | null | 0 | 0.108992 | 0.069448 | true | [
"metallic"
] | null |
mp-1080022 | [
"Cu",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
29,
29,
29,
29,
29,
29,
29,
29
] | 16 | 2 | [
[
0.09156356006860733,
0,
0.989855170249939
],
[
0.5893844366073608,
0,
0.021846020594239235
],
[
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0.7218124270439148,
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],
[
0.45493677258491516,
0.2781875729560852,
0.40986087918281555
],
[
0.5915635824203491... | {
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"c": 5.269340991973877,
"alpha": 90,
"beta": 102.8402328491211,
"gamma": 90
} | 8 | ZrCu | hard_negative | false | null | 0 | 0.022506 | -0.127435 | true | [
"metallic"
] | null |
mp-1094080 | [
"Si",
"Sn"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
50,
50
] | 38 | 2 | [
[
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],
[
0.1549994945526123,
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],
[
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],
[
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0.9503129720687866
],
[
0.9366440176963806,
... | {
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"c": 63.31517028808594,
"alpha": 90,
"beta": 90.08344268798828,
"gamma": 90
} | 8 | Si18Sn | hard_negative | false | null | 0 | 0.867343 | 0.867343 | true | [
"metallic"
] | null |
mp-1094166 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
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0,
0.7520059943199158
],
[
0.8212180137634277,
0.5,
0.648252010345459
],
[
0.9577410221099854,
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0.3972730040550232
],
[
0.11643200367689133,
0.5,
0.7520059943199158
],
[
0.32121801376342773,
0,
0.648252010345459
],... | {
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"b": 3.6485400199890137,
"c": 8.386096000671387,
"alpha": 90,
"beta": 107.06114959716797,
"gamma": 90
} | 8 | LaMg | hard_negative | false | null | 0 | 0.134829 | 0.034025 | true | [
"metallic"
] | null |
mp-1094178 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
12,
12
] | 12 | 2 | [
[
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0.9631339907646179
],
[
0.814391016960144,
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0.6673229932785034
],
[
0.9512630105018616,
0,
0.426349014043808
],
[
0.6628289818763733,
0,
0.3160029947757721
],
[
0.7852699756622314,
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]... | {
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"c": 8.884778022766113,
"alpha": 90,
"beta": 107.48099517822266,
"gamma": 90
} | 8 | La5Mg | hard_negative | false | null | 0 | 0.046907 | 0.013306 | true | [
"metallic"
] | null |
mp-1094186 | [
"Mg",
"La"
] | [
57,
57,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
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0,
0.7290430068969727
],
[
0.1131649985909462,
0.5,
0.7290430068969727
],
[
0.9901360273361206,
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0.008089999668300152
],
[
0.8377040028572083,
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0.661067008972168
],
[
0.9369540214538574,
0,
0.3791620135307312
],... | {
"a": 13.030559539794922,
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"c": 7.662774085998535,
"alpha": 90,
"beta": 104.74627685546875,
"gamma": 90
} | 8 | LaMg5 | hard_negative | false | null | 0 | 0.110539 | 0.03729 | true | [
"metallic"
] | null |
mp-1094204 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0.5297009944915771,
0.5,
0.018520420417189598
],
[
0.9513285160064697,
0,
0.382465124130249
],
[
0.6782105565071106,
0,
0.33259809017181396
],
[
0.029701000079512596,
0,
0.018520420417189598
],
[
0.4513285458087921,
0.5,
0.382465124130249... | {
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"b": 3.3195948600769043,
"c": 7.633640289306641,
"alpha": 90,
"beta": 99.2467041015625,
"gamma": 90
} | 8 | MgSb | hard_negative | false | null | 0 | 0.247634 | -0.109142 | true | [
"metallic"
] | null |
mp-1094208 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0.4998779892921448,
0.5,
0.004011000040918589
],
[
0.33225300908088684,
0,
0.6630510091781616
],
[
0.22367100417613983,
0.5,
0.9419299960136414
],
[
0.9998779892921448,
0,
0.004011000040918589
],
[
0.8322529792785645,
0.5,
0.6630510091781... | {
"a": 12.765935897827148,
"b": 3.308516025543213,
"c": 7.475993633270264,
"alpha": 90,
"beta": 107.29540252685547,
"gamma": 90
} | 8 | MgSn | hard_negative | false | null | 0 | 0.125194 | -0.00013 | true | [
"metallic"
] | null |
mp-1094212 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
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0,
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],
[
0.9403520226478577,
0,
0.3769800066947937
],
[
0.1204340010881424,
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],
[
0.4403519928455353,
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0.3769800066947937
],
[
0.5034869909286499,
0.5,
0.988772988319397
]... | {
"a": 12.680638313293457,
"b": 3.34291410446167,
"c": 7.471222877502441,
"alpha": 90,
"beta": 100.10597229003906,
"gamma": 90
} | 8 | MgSn2 | hard_negative | false | null | 0 | 0.084675 | 0.001126 | true | [
"metallic"
] | null |
mp-1094236 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50
] | 12 | 2 | [
[
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],
[
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0.5,
0.6675570011138916
],
[
0.6659039855003357,
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0.3331319987773895
],
[
0.7781469821929932,
0.5,
0.0559380017220974
],
[
0.499906986951828,
0.5,
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],... | {
"a": 11.789673805236816,
"b": 3.290476083755493,
"c": 7.6586480140686035,
"alpha": 90,
"beta": 104.45376586914062,
"gamma": 90
} | 8 | Mg2Sn | hard_negative | false | null | 0 | 0.169141 | 0.002043 | true | [
"metallic"
] | null |
mp-1094246 | [
"Mg",
"Sn"
] | [
12,
12,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
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0,
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],
[
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0.7223529815673828
],
[
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],
[
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0.5,
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],
[
0.9492210149765015,
0,
0.3961940109729767
]... | {
"a": 12.60665225982666,
"b": 3.4114439487457275,
"c": 7.845834255218506,
"alpha": 90,
"beta": 106.30667114257812,
"gamma": 90
} | 8 | MgSn5 | hard_negative | false | null | 0 | 0.078001 | 0.036226 | true | [
"metallic"
] | null |
mp-1094262 | [
"Mg",
"Sr"
] | [
38,
38,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.6160780191421509,
0,
0.7274119853973389
],
[
0.11607799679040909,
0.5,
0.7274119853973389
],
[
0.9901700019836426,
0,
0.013384999707341194
],
[
0.8411120176315308,
0.5,
0.6538659930229187
],
[
0.9376620054244995,
0,
0.37038201093673706
... | {
"a": 12.635236740112305,
"b": 3.282531976699829,
"c": 8.365508079528809,
"alpha": 90,
"beta": 107.150634765625,
"gamma": 90
} | 8 | SrMg5 | hard_negative | false | null | 0 | 0.148989 | 0.090992 | true | [
"metallic"
] | null |
mp-1094271 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.6048660278320312,
0,
0.7414000034332275
],
[
0.8267430067062378,
0.5,
0.6149420142173767
],
[
0.7976869940757751,
0.5,
0.11365699768066406
],
[
0.10486599802970886,
0.5,
0.7414000034332275
],
[
0.3267430067062378,
0,
0.6149420142173767
... | {
"a": 14.4970064163208,
"b": 3.9995880126953125,
"c": 7.94869327545166,
"alpha": 90,
"beta": 103.1175537109375,
"gamma": 90
} | 8 | SrMg | hard_negative | false | null | 0 | 0.091658 | 0.024037 | true | [
"metallic"
] | null |
mp-1094284 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.65516597032547,
0,
0.7247380018234253
],
[
0.9147679805755615,
0,
0.3983440101146698
],
[
0.15516600012779236,
0.5,
0.7247380018234253
],
[
0.4147680103778839,
0.5,
0.3983440101146698
],
[
0.9871280193328857,
0,
0.986312985420227
],
... | {
"a": 12.953125953674316,
"b": 4.028007984161377,
"c": 7.8407979011535645,
"alpha": 90,
"beta": 92.83565521240234,
"gamma": 90
} | 8 | SrMg2 | hard_negative | false | null | 0 | 0.174008 | 0.083847 | true | [
"metallic"
] | null |
mp-1094296 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5066630244255066,
0.5,
0.9713429808616638
],
[
0.8355420231819153,
0.5,
0.6336939930915833
],
[
0.6334649920463562,
0,
0.3444400131702423
],
[
0.7902969717979431,
0.5,
0.08519899845123291
],
[
0.006663000211119652,
0,
0.9713429808616638... | {
"a": 14.482872009277344,
"b": 4.255914211273193,
"c": 8.766788482666016,
"alpha": 90,
"beta": 101.36766815185547,
"gamma": 90
} | 8 | Sr2Mg | hard_negative | false | null | 0 | 0.132226 | 0.087145 | true | [
"metallic"
] | null |
mp-1094325 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0.6088380217552185,
0,
0.7209849953651428
],
[
0.943198025226593,
0,
0.3860349953174591
],
[
0.10883799940347672,
0.5,
0.7209849953651428
],
[
0.44319799542427063,
0.5,
0.3860349953174591
],
[
0.9973090291023254,
0,
0.0018350000027567148
... | {
"a": 11.253618240356445,
"b": 2.8829739093780518,
"c": 7.133327960968018,
"alpha": 90,
"beta": 105.71073913574219,
"gamma": 90
} | 8 | MgTi2 | hard_negative | false | null | 0 | 0.179388 | 0.179388 | true | [
"metallic"
] | null |
mp-1094348 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0.6118149757385254,
0,
0.7246469855308533
],
[
0.8339040279388428,
0.5,
0.672402024269104
],
[
0.9419530034065247,
0,
0.3809109926223755
],
[
0.11181499809026718,
0.5,
0.7246469855308533
],
[
0.3339039981365204,
0,
0.672402024269104
],
... | {
"a": 10.926535606384277,
"b": 2.9702699184417725,
"c": 7.449594974517822,
"alpha": 90,
"beta": 104.41419982910156,
"gamma": 90
} | 8 | MgTi | hard_negative | false | null | 0 | 0.134767 | 0.134767 | true | [
"metallic"
] | null |
mp-1094356 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22
] | 12 | 2 | [
[
0.5035409927368164,
0.5,
0.0017219999572262168
],
[
0.8331949710845947,
0.5,
0.6675000190734863
],
[
0.669284999370575,
0,
0.34183499217033386
],
[
0.7758700251579285,
0.5,
0.0511850006878376
],
[
0.0035409999545663595,
0,
0.0017219999572... | {
"a": 11.674976348876953,
"b": 2.956998109817505,
"c": 7.448133945465088,
"alpha": 90,
"beta": 105.23798370361328,
"gamma": 90
} | 8 | Mg2Ti | hard_negative | false | null | 0 | 0.161437 | 0.161437 | true | [
"metallic"
] | null |
mp-1094372 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
12,
12
] | 12 | 2 | [
[
0.5040199756622314,
0.5,
0.9366989731788635
],
[
0.7921590209007263,
0.5,
0.6462860107421875
],
[
0.966625988483429,
0,
0.45979899168014526
],
[
0.6464470028877258,
0,
0.301503986120224
],
[
0.794920027256012,
0.5,
0.0730929970741272
],... | {
"a": 15.002240180969238,
"b": 4.406792163848877,
"c": 9.218795776367188,
"alpha": 90,
"beta": 105.91232299804688,
"gamma": 90
} | 8 | Sr5Mg | hard_negative | false | null | 0 | 0.052326 | 0.029786 | true | [
"metallic"
] | null |
mp-1094387 | [
"Mg",
"Ti"
] | [
12,
12,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0.6079000234603882,
0,
0.7168869972229004
],
[
0.10790000110864639,
0.5,
0.7168869972229004
],
[
0.5001699924468994,
0.5,
0.014031000435352325
],
[
0.8355550169944763,
0.5,
0.6660900115966797
],
[
0.9364529848098755,
0,
0.3846060037612915... | {
"a": 10.953237533569336,
"b": 2.9102680683135986,
"c": 7.007174015045166,
"alpha": 90,
"beta": 104.7424545288086,
"gamma": 90
} | 8 | MgTi5 | hard_negative | false | null | 0 | 0.089255 | 0.089255 | true | [
"metallic"
] | null |
mp-1094410 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.6169189810752869,
0,
0.7266610264778137
],
[
0.9394099712371826,
0,
0.38784798979759216
],
[
0.11691900342702866,
0.5,
0.7266610264778137
],
[
0.439410001039505,
0.5,
0.38784798979759216
],
[
0.9952219724655151,
0,
0.9977800250053406
... | {
"a": 12.835545539855957,
"b": 3.30924391746521,
"c": 7.802586555480957,
"alpha": 90,
"beta": 103.40544891357422,
"gamma": 90
} | 8 | YMg2 | hard_negative | false | null | 0 | 0.136406 | 0.073282 | true | [
"metallic"
] | null |
mp-1094415 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
12,
12
] | 12 | 2 | [
[
0.5011308789253235,
0.5,
0.9880721569061279
],
[
0.8194238543510437,
0.5,
0.6666098833084106
],
[
0.9525259733200073,
0,
0.40362343192100525
],
[
0.6706660389900208,
0,
0.3280324935913086
],
[
0.7807241082191467,
0.5,
0.05777651071548462
... | {
"a": 13.00534725189209,
"b": 3.6320741176605225,
"c": 8.387636184692383,
"alpha": 90,
"beta": 105.7081298828125,
"gamma": 90
} | 8 | Y5Mg | hard_negative | false | null | 0 | 0.061966 | 0.037174 | true | [
"metallic"
] | null |
mp-1094420 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8071789741516113,
0.5,
0.6448320150375366
],
[
0.968559980392456,
0,
0.4140489995479584
],
[
0.7898809909820557,
0.5,
0.05999400094151497
],
[
0.3071790039539337,
0,
0.6448320150375366
],
[
0.46856001019477844,
0.5,
0.4140489995479584
... | {
"a": 12.28219985961914,
"b": 3.4930479526519775,
"c": 8.312281608581543,
"alpha": 90,
"beta": 109.08087158203125,
"gamma": 90
} | 8 | YMg | hard_negative | false | null | 0 | 0.108311 | 0.033934 | true | [
"metallic"
] | null |
mp-1094435 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.9916470050811768,
0,
0.9773849844932556
],
[
0.9459080100059509,
0,
0.40758800506591797
],
[
0.6733360290527344,
0,
0.33434900641441345
],
[
0.49164700508117676,
0.5,
0.9773849844932556
],
[
0.4459080100059509,
0.5,
0.40758800506591797
... | {
"a": 11.163372039794922,
"b": 2.997309923171997,
"c": 6.740345478057861,
"alpha": 90,
"beta": 104.15121459960938,
"gamma": 90
} | 8 | MgZn | hard_negative | false | null | 0 | 0.095168 | -0.011086 | true | [
"metallic"
] | null |
mp-1094455 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30
] | 12 | 2 | [
[
0.5045419931411743,
0.5,
0.9939209818840027
],
[
0.8352329730987549,
0.5,
0.6593160033226013
],
[
0.658236026763916,
0,
0.3423730134963989
],
[
0.780580997467041,
0.5,
0.06040399894118309
],
[
0.004542000126093626,
0,
0.9939209818840027
... | {
"a": 10.992254257202148,
"b": 3.130542039871216,
"c": 7.06984806060791,
"alpha": 90,
"beta": 102.29235076904297,
"gamma": 90
} | 8 | Mg2Zn | hard_negative | false | null | 0 | 0.088611 | 0.017775 | true | [
"metallic"
] | null |
mp-1094459 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
30,
30
] | 12 | 2 | [
[
0.5051533579826355,
0.5,
0.9853188395500183
],
[
0.8230188488960266,
0.5,
0.6679900288581848
],
[
0.9518121480941772,
0,
0.408396452665329
],
[
0.6666194796562195,
0,
0.3349887728691101
],
[
0.7765297889709473,
0.5,
0.04936980828642845
... | {
"a": 11.493050575256348,
"b": 3.088003396987915,
"c": 7.2756667137146,
"alpha": 90,
"beta": 105.61927032470703,
"gamma": 90
} | 8 | Mg5Zn | hard_negative | false | null | 0 | 0.065074 | 0.029656 | true | [
"metallic"
] | null |
mp-1094485 | [
"Mg",
"Zn"
] | [
12,
12,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.6126790046691895,
0,
0.7257329821586609
],
[
0.11267899721860886,
0.5,
0.7257329821586609
],
[
0.9976490139961243,
0,
0.005098999943584204
],
[
0.8355219960212708,
0.5,
0.6635760068893433
],
[
0.9408640265464783,
0,
0.38094499707221985
... | {
"a": 10.53222370147705,
"b": 2.8652679920196533,
"c": 6.579222679138184,
"alpha": 90,
"beta": 105.23820495605469,
"gamma": 90
} | 8 | MgZn5 | hard_negative | false | null | 0 | 0.074286 | 0.006967 | true | [
"metallic"
] | null |
mp-1094486 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22,
22
] | 12 | 2 | [
[
0.5018230080604553,
0.5,
0.9924730062484741
],
[
0.8331720232963562,
0.5,
0.6690109968185425
],
[
0.9468070268630981,
0,
0.3936389982700348
],
[
0.6658350229263306,
0,
0.3403930068016052
],
[
0.7747030258178711,
0.5,
0.049640998244285583
... | {
"a": 11.612531661987305,
"b": 3.103476047515869,
"c": 7.462693214416504,
"alpha": 90,
"beta": 104.68299865722656,
"gamma": 90
} | 8 | Mg5Ti | hard_negative | false | null | 0 | 0.13789 | 0.13789 | true | [
"metallic"
] | null |
mp-1094492 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.6180610060691833,
0,
0.7332000136375427
],
[
0.9400020241737366,
0,
0.3824549913406372
],
[
0.11806099861860275,
0.5,
0.7332000136375427
],
[
0.4400019943714142,
0.5,
0.3824549913406372
],
[
0.9963279962539673,
0,
0.9988899827003479
]... | {
"a": 10.348132133483887,
"b": 3.041778087615967,
"c": 6.749512195587158,
"alpha": 90,
"beta": 101.67524719238281,
"gamma": 90
} | 8 | MgZn2 | hard_negative | false | null | 0 | 0.127483 | -0.003148 | true | [
"metallic"
] | null |
mp-1094526 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
12,
12,
12,
12
] | 12 | 2 | [
[
0.510670006275177,
0.5,
0.9844729900360107
],
[
0.8230170011520386,
0.5,
0.6660209894180298
],
[
0.6580219864845276,
0,
0.3311629891395569
],
[
0.7909460067749023,
0.5,
0.06892699748277664
],
[
0.01066999975591898,
0,
0.9844729900360107
... | {
"a": 12.693129539489746,
"b": 3.5209081172943115,
"c": 8.284751892089844,
"alpha": 90,
"beta": 105.8995590209961,
"gamma": 90
} | 8 | Y2Mg | hard_negative | false | null | 0 | 0.115161 | 0.065576 | true | [
"metallic"
] | null |
mp-1094536 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
51,
51,
51,
51
] | 12 | 2 | [
[
0.5021460056304932,
0.5,
0.9961529970169067
],
[
0.8480809926986694,
0.5,
0.6675230264663696
],
[
0.6515370011329651,
0,
0.3414750099182129
],
[
0.7764300107955933,
0.5,
0.055532000958919525
],
[
0.0021460000425577164,
0,
0.99615299701690... | {
"a": 12.097771644592285,
"b": 3.313730001449585,
"c": 7.407167434692383,
"alpha": 90,
"beta": 100.16722869873047,
"gamma": 90
} | 8 | Mg2Sb | hard_negative | false | null | 0 | 0.259123 | -0.097654 | true | [
"metallic"
] | null |
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