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-604647 | [
"Ti",
"As"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 24 | 2 | [
[
0,
0.6726717352867126,
0.9926910400390625
],
[
0,
0.51799476146698,
0.2473740577697754
],
[
0,
0.48200523853302,
0.7526259422302246
],
[
0.5,
0.8273282647132874,
0.4926910400390625
],
[
0.5,
0.98200523853302,
0.7473740577697754
],
[
... | {
"a": 3.4923925399780273,
"b": 8.9407958984375,
"c": 13.240811347961426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | TiAs2 | hard_negative | false | null | 0 | 0.011234 | -0.691342 | true | [
"metallic"
] | null |
mp-607371 | [
"N",
"Ru"
] | [
44,
44,
7,
7,
7,
7
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.3793930113315582,
0.9088429808616638
],
[
0,
0.12060700356960297,
0.4088430106639862
],
[
0.5,
0.6206070184707642,
0.09115699678659439
],
[
0,
0.8793929815292358,
0.5911570191383362
... | {
"a": 2.7170920372009277,
"b": 4.113222122192383,
"c": 4.931301116943359,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | RuN2 | hard_negative | false | null | 0 | 0.124914 | 0.124914 | true | [
"metallic"
] | null |
mp-616512 | [
"Co",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
27,
27,
27,
27
] | 20 | 2 | [
[
0.5,
0.4281400144100189,
0.8644430041313171
],
[
0,
0.07186000049114227,
0.36444300413131714
],
[
0.5,
0.6268630027770996,
0.6134570240974426
],
[
0.5,
0.3731369972229004,
0.38654300570487976
],
[
0,
0.30507001280784607,
0.627664983272552... | {
"a": 3.9668869972229004,
"b": 9.423693656921387,
"c": 12.22554874420166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Y3Co2 | hard_negative | false | null | 0 | 0.01083 | -0.12956 | true | [
"metallic"
] | null |
mp-616559 | [
"S",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 36 | 2 | [
[
0.5,
0.4106518626213074,
0.7568913698196411
],
[
0.5,
0.38172999024391174,
0.07759980857372284
],
[
0,
0.8112388253211975,
0.20831072330474854
],
[
0,
0.4704332947731018,
0.3896878957748413
],
[
0,
0.08934812992811203,
0.2568913698196411
... | {
"a": 3.318293333053589,
"b": 11.351212501525879,
"c": 14.002143859863281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Ti2S | hard_negative | false | null | 0 | 0 | -1.254497 | true | [
"sulfide",
"metallic"
] | null |
mp-617281 | [
"In",
"Te"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 28 | 2 | [
[
0,
0.6540839672088623,
0.2850281000137329
],
[
0,
0.3459160625934601,
0.7149718999862671
],
[
0,
0.473084032535553,
0.18641266226768494
],
[
0,
0.6080875396728516,
0.5721691250801086
],
[
0.5,
0.1540839523077011,
0.2149718999862671
],
... | {
"a": 4.472527503967285,
"b": 12.974343299865723,
"c": 16.00884437561035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | In4Te3 | general_inorganic | false | null | 0.1224 | 0 | -0.39454 | false | null | null |
mp-620032 | [
"Ti",
"Se"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36 | 2 | [
[
0.5,
0.3554149866104126,
0.5207322835922241
],
[
0,
0.8858864307403564,
0.42590591311454773
],
[
0.5,
0.9133670926094055,
0.5764661431312561
],
[
0.5,
0.9711952805519104,
0.10860072076320648
],
[
0.5,
0.6141135692596436,
0.925905942916870... | {
"a": 3.4404196739196777,
"b": 11.739522933959961,
"c": 14.502889633178711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Ti2Se | hard_negative | false | null | 0 | 0 | -0.986124 | true | [
"metallic"
] | null |
mp-627397 | [
"Se",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.5,
0.09446000307798386,
0.8596619963645935
],
[
0,
0.5944600105285645,
0.6403380036354065
],
[
0.5,
0.25305500626564026,
0.23928700387477875
],
[
0.5,
0.7469450235366821,
0.7607129812240601
],
[
0.5,
0.6916260123252869,
0.49154800176620... | {
"a": 4.092845916748047,
"b": 11.611787796020508,
"c": 15.162027359008789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | In2Se | hard_negative | false | null | 0 | 0.094994 | -0.356157 | true | [
"metallic"
] | null |
mp-647729 | [
"P",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 92 | 2 | [
[
0,
0.4866510033607483,
0.6959869861602783
],
[
0,
0.9012830257415771,
0.8952760100364685
],
[
0,
0.8625739812850952,
0.6467599868774414
],
[
0,
0.20159000158309937,
0.857833981513977
],
[
0.5,
0.6992110013961792,
0.5095279812812805
],
... | {
"a": 3.7022550106048584,
"b": 16.832340240478516,
"c": 27.782894134521484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Zr14P9 | hard_negative | false | null | 0 | 0 | -1.234566 | true | [
"metallic"
] | null |
mp-650285 | [
"Si",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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,
... | 74 | 2 | [
[
0.5,
0.25735700130462646,
0.5414829850196838
],
[
0.5,
0.21311800181865692,
0.7373769879341125
],
[
0,
0.24264299869537354,
0.04148299992084503
],
[
0,
0.43024998903274536,
0.9406759738922119
],
[
0,
0.7131180167198181,
0.7626230120658875... | {
"a": 4.986597061157227,
"b": 13.627633094787598,
"c": 13.981253623962402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Mn14Si23 | hard_negative | false | null | 0 | 0.587831 | 0.29446 | true | [
"metallic"
] | null |
mp-672222 | [
"As",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 36 | 2 | [
[
0,
0.1924973726272583,
0.2970534861087799
],
[
0,
0.5270279049873352,
0.10977541655302048
],
[
0.5,
0.9126338362693787,
0.07904209941625595
],
[
0,
0.8859840631484985,
0.9278497099876404
],
[
0,
0.8591821193695068,
0.47704482078552246
]... | {
"a": 3.4777791500091553,
"b": 11.900485038757324,
"c": 14.814072608947754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Ta2As | hard_negative | false | null | 0 | 0.011062 | -0.458686 | true | [
"metallic"
] | null |
mp-684583 | [
"O",
"Cs"
] | [
55,
55,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.8862280249595642,
0,
0.4424319863319397
],
[
0.3862279951572418,
0.5,
0.05756799876689911
],
[
0.6137719750404358,
0.5,
0.9424319863319397
],
[
0.11377199739217758,
0,
0.5575680136680603
... | {
"a": 4.848894119262695,
"b": 4.879561901092529,
"c": 6.857439994812012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CsO2 | hard_negative | false | null | 0 | 0.079251 | -0.931265 | true | [
"oxide",
"metallic"
] | null |
mp-684668 | [
"C",
"Ca"
] | [
20,
20,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.8866569995880127,
0.5644680261611938
],
[
0.5,
0.6133430004119873,
0.06446799635887146
],
[
0.5,
0.3866569995880127,
0.9355319738388062
],
[
0,
0.1133430004119873,
0.43553200364112854
... | {
"a": 3.8973429203033447,
"b": 4.407233238220215,
"c": 5.904348850250244,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CaC2 | general_inorganic | false | null | 2.8643 | 0.068517 | -0.069513 | false | null | null |
mp-715550 | [
"O",
"Mo"
] | [
42,
42,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.21035949885845184,
0.19540050625801086
],
[
0.5,
0.710359513759613,
0.30459949374198914
],
[
0.5,
0.28964048624038696,
0.6954004764556885
],
[
0,
0.789640486240387,
0.8045995235443115
... | {
"a": 3.1711039543151855,
"b": 4.7860798835754395,
"c": 4.828129768371582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | MoO2 | hard_negative | false | null | 0 | 0.001474 | -2.020081 | true | [
"oxide",
"metallic"
] | null |
mp-7424 | [
"B",
"Pd"
] | [
5,
5,
46,
46,
46,
46
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.7547627687454224,
0.15577763319015503
],
[
0.5,
0.24523721635341644,
0.844222366809845
],
[
0,
0.7452372312545776,
0.655777633190155
],
[
0,
0.25476279854774475,
0.34422236680984497
... | {
"a": 3.1513500213623047,
"b": 4.717855453491211,
"c": 5.140276908874512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | BPd2 | hard_negative | false | null | 0 | 0 | -0.275338 | true | [
"metallic"
] | null |
mp-754064 | [
"P",
"Mn"
] | [
25,
25,
15,
15,
15,
15
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.17330341041088104,
0.38016363978385925
],
[
0.5,
0.32669660449028015,
0.8801636099815369
],
[
0.5,
0.6733034253120422,
0.11983636766672134
],
[
0,
0.8266965746879578,
0.6198363900184631... | {
"a": 2.7477030754089355,
"b": 5.052786827087402,
"c": 5.809087753295898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | MnP2 | hard_negative | false | null | 0 | 0.041872 | -0.43128 | true | [
"metallic"
] | null |
mp-754317 | [
"O",
"Nd"
] | [
60,
60,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.8203690052032471,
0.29711899161338806
],
[
0,
0.17963099479675293,
0.7028809785842896
],
[
0.5,
0.32036900520324707,
0.20288099348545074
],
[
0.5,
0.6796309947967529,
0.7971190214157104... | {
"a": 3.7903969287872314,
"b": 5.2773308753967285,
"c": 5.444521903991699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | NdO2 | hard_negative | false | null | 0 | 0.307335 | -2.852323 | true | [
"oxide",
"metallic"
] | null |
mp-754874 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0,
0.5,
0
],
[
0,
0.2159709930419922,
0.3426010012626648
],
[
0,
0.7840290069580078,
0.6573989987373352
],
[
0.5,
0.2840290069580078,
0.8426010012626648
],
[
0.5,
0.7159709930419922,
0.1573989987373352
],
[
0.5,
0,
0.5
]... | {
"a": 5.492118835449219,
"b": 6.610196113586426,
"c": 8.243729591369629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Cr3O8 | general_inorganic | false | null | 0.3306 | 0.053971 | -1.644985 | false | [
"oxide"
] | null |
mp-755060 | [
"O",
"Cs"
] | [
55,
55,
55,
55,
8,
8
] | 6 | 2 | [
[
0.5,
0.9113260507583618,
0.2448507845401764
],
[
0,
0.4113260507583618,
0.2551492154598236
],
[
0,
0.5886739492416382,
0.7448508143424988
],
[
0.5,
0.08867394924163818,
0.7551491856575012
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 4.339504241943359,
"b": 6.327877998352051,
"c": 7.176694869995117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Cs2O | general_inorganic | false | null | 0.2682 | 0.058331 | -1.121915 | false | [
"oxide"
] | null |
mp-755072 | [
"O",
"Na"
] | [
11,
11,
11,
11,
8,
8
] | 6 | 2 | [
[
0.5,
0.824480414390564,
0.20285798609256744
],
[
0,
0.32448041439056396,
0.29714199900627136
],
[
0,
0.675519585609436,
0.7028579711914062
],
[
0.5,
0.17551958560943604,
0.7971420288085938
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 3.6298153400421143,
"b": 5.049061298370361,
"c": 5.312013149261475,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | Na2O | general_inorganic | false | null | 1.0343 | 0.070142 | -1.355597 | false | [
"oxide"
] | null |
mp-766 | [
"As",
"Ru"
] | [
33,
33,
33,
33,
44,
44
] | 6 | 2 | [
[
0.5,
0.3292248249053955,
0.8663467764854431
],
[
0.5,
0.6707751750946045,
0.13365322351455688
],
[
0,
0.1707751750946045,
0.3663467764854431
],
[
0,
0.8292248249053955,
0.6336532235145569
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
... | {
"a": 3.001145839691162,
"b": 5.435563087463379,
"c": 6.205947399139404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | As2Ru | general_inorganic | false | null | 0.4492 | 0 | -0.456736 | false | null | null |
mp-849059 | [
"S",
"Ni"
] | [
28,
28,
16,
16,
16,
16
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.32050007581710815,
0.8900203704833984
],
[
0,
0.17949990928173065,
0.39002037048339844
],
[
0,
0.8205000758171082,
0.6099796295166016
],
[
0.5,
0.6794999241828918,
0.10997962951660156... | {
"a": 3.564220905303955,
"b": 4.61226224899292,
"c": 5.703400135040283,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | NiS2 | hard_negative | false | null | 0 | 0.021258 | -0.570268 | true | [
"sulfide",
"metallic"
] | null |
mp-849086 | [
"S",
"Cu"
] | [
29,
29,
16,
16,
16,
16
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.3283489942550659,
0.895656406879425
],
[
0,
0.17165100574493408,
0.39565640687942505
],
[
0,
0.8283489942550659,
0.604343593120575
],
[
0.5,
0.6716510057449341,
0.10434357821941376
... | {
"a": 3.5923140048980713,
"b": 4.697426795959473,
"c": 5.80153226852417,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CuS2 | hard_negative | false | null | 0 | 0.004899 | -0.180291 | true | [
"sulfide",
"metallic"
] | null |
mp-979 | [
"Zr",
"Sb"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
[
0.5,
0.6689540147781372,
0.993025541305542
],
[
0.5,
0.3310459554195404,
0.006974469870328903
],
[
0,
0.1689540445804596,
0.506974458694458
],
[
0,
0.8310459852218628,
0.493025541305542
],
[
0,
0.979894757270813,
0.7489013075828552
],
... | {
"a": 3.9340291023254395,
"b": 10.050326347351074,
"c": 15.05298137664795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | ZrSb2 | hard_negative | false | null | 0 | 0 | -0.631527 | true | [
"metallic"
] | null |
mp-9835 | [
"Co",
"Sb"
] | [
27,
27,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.20147469639778137,
0.35697540640830994
],
[
0,
0.7985252737998962,
0.6430245637893677
],
[
0.5,
0.7014747262001038,
0.14302459359169006
],
[
0.5,
0.29852530360221863,
0.8569754362106323... | {
"a": 3.395451307296753,
"b": 5.556066513061523,
"c": 6.385133266448975,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CoSb2 | hard_negative | false | null | 0 | 0.04057 | -0.090883 | true | [
"metallic"
] | null |
mp-985590 | [
"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 | [
[
0.9337143898010254,
0.18125693500041962,
0.17405478656291962
],
[
0.0662856325507164,
0.18125693500041962,
0.8259451985359192
],
[
0.433714359998703,
0.3187430799007416,
0.3259452283382416
],
[
0.9337143898010254,
0.8187430500984192,
0.17405478656291962
... | {
"a": 4.958006858825684,
"b": 8.678642272949219,
"c": 8.74132251739502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | SiO2 | general_inorganic | false | null | 5.7191 | 0.009721 | -3.26311 | false | [
"oxide",
"silicate"
] | null |
mp-9945 | [
"Co",
"Te"
] | [
27,
27,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.21977010369300842,
0.36554086208343506
],
[
0,
0.780229926109314,
0.6344591379165649
],
[
0.5,
0.719770073890686,
0.13445913791656494
],
[
0.5,
0.2802298963069916,
0.8655408620834351
... | {
"a": 3.9361209869384766,
"b": 5.32209587097168,
"c": 6.390892028808594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | CoTe2 | hard_negative | false | null | 0 | 0 | -0.18488 | true | [
"metallic"
] | null |
mp-998915 | [
"O",
"K"
] | [
19,
19,
19,
19,
8,
8
] | 6 | 2 | [
[
0.5,
0.8295927047729492,
0.2043979912996292
],
[
0,
0.3295927047729492,
0.2956019937992096
],
[
0,
0.6704072952270508,
0.704397976398468
],
[
0.5,
0.17040729522705078,
0.795602023601532
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
... | {
"a": 4.20878791809082,
"b": 5.848762035369873,
"c": 6.220272541046143,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | K2O | general_inorganic | false | null | 0.6523 | 0.029554 | -1.204324 | false | [
"oxide"
] | null |
mp-1025478 | [
"Tb",
"Au"
] | [
65,
65,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0.34421640634536743,
0
],
[
0.5,
0.6557835936546326,
0.5
],
[
0.5,
0.6685046553611755,
0
],
[
0,
0.33149537444114685,
0.5
],
[
0,
0.83891361951828,
0.7415841817855835
],
[
0,
0.83891361951828,
0.2584158480167389
],
... | {
"a": 5.00920295715332,
"b": 5.09560489654541,
"c": 6.247791767120361,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | TbAu3 | hard_negative | false | null | 0 | 0 | -0.713654 | true | [
"metallic"
] | null |
mp-1025526 | [
"Lu",
"Au"
] | [
71,
71,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0.3450632095336914,
0
],
[
0.5,
0.6549367904663086,
0.5
],
[
0.5,
0.6627088189125061,
0
],
[
0,
0.3372911810874939,
0.5
],
[
0,
0.8383548855781555,
0.7458302974700928
],
[
0,
0.8383548855781555,
0.2541697025299072
],
... | {
"a": 4.93174934387207,
"b": 5.083902835845947,
"c": 6.035007953643799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | LuAu3 | hard_negative | false | null | 0 | 0 | -0.788046 | true | [
"metallic"
] | null |
mp-1038788 | [
"Mg",
"Ce"
] | [
58,
58,
12,
12
] | 4 | 2 | [
[
0.5,
0,
0.5549007654190063
],
[
0,
0.5,
0.44509926438331604
],
[
0,
0,
0.07411851733922958
],
[
0.5,
0.5,
0.9258815050125122
]
] | {
"a": 3.066587448120117,
"b": 5.047801971435547,
"c": 6.308929920196533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | CeMg | hard_negative | false | null | 0 | 0.055232 | 0.01884 | true | [
"metallic"
] | null |
mp-1039164 | [
"Mg",
"Cd"
] | [
12,
12,
48,
48
] | 4 | 2 | [
[
0,
0,
0.09360162168741226
],
[
0.5,
0.5,
0.906398355960846
],
[
0.5,
0,
0.5994991064071655
],
[
0,
0.5,
0.40050092339515686
]
] | {
"a": 3.2145755290985107,
"b": 5.08583927154541,
"c": 5.2174530029296875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MgCd | hard_negative | false | null | 0 | 0.045566 | -0.049065 | true | [
"metallic"
] | null |
mp-1039167 | [
"Mg",
"Ca"
] | [
20,
20,
12,
12
] | 4 | 2 | [
[
0,
0,
0.09322100132703781
],
[
0.5,
0.5,
0.9067789912223816
],
[
0.5,
0,
0.5849689841270447
],
[
0,
0.5,
0.41503098607063293
]
] | {
"a": 3.692641019821167,
"b": 5.80956506729126,
"c": 5.989296913146973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | CaMg | hard_negative | false | null | 0 | 0.125837 | 0.037713 | true | [
"metallic"
] | null |
mp-1044534 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.5095400214195251,
0,
0.7727580070495605
],
[
0.49046000838279724,
0.5,
0.7272419929504395
],
[
0.49046000838279724,
0.5,
0.27275800704956055
],
[
0.5095400214195251,
0,
0.22724199295043945
],
[
0.4865550100803375,
0,
0.5
],
[
0.... | {
"a": 3.8579699993133545,
"b": 6.36057710647583,
"c": 11.642264366149902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | W3O7 | hard_negative | false | null | 0 | 0.098865 | -1.999479 | true | [
"oxide",
"metallic"
] | null |
mp-1044574 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5,
0.03537200018763542,
0.32530298829078674
],
[
0.5,
0.03537200018763542,
0.6746969819068909
],
[
0,
0.9646279811859131,
0.17469699680805206
],
[
0,
0.9646279811859131,
0.8253030180931091
],
[
0.25,
0.5,
0.25
],
[
0.75,
0.5... | {
"a": 5.942577838897705,
"b": 6.535281181335449,
"c": 12.294618606567383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | SbO2 | general_inorganic | false | null | 2.764 | 0.092181 | -1.746826 | false | [
"oxide"
] | null |
mp-1044871 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.49223101139068604,
0.5,
0.24083399772644043
],
[
0.49223101139068604,
0.5,
0.7591660022735596
],
[
0.507768988609314,
0,
0.25916600227355957
],
[
0.507768988609314,
0,
0.7408339977264404
],
[
0,
0.25,
0.25
],
[
0,
0.75,
... | {
"a": 5.223450183868408,
"b": 5.758644104003906,
"c": 10.914213180541992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | CrO2 | hard_negative | false | null | 0 | 0.176238 | -1.871463 | true | [
"oxide",
"metallic"
] | null |
mp-1064529 | [
"N",
"Rb"
] | [
37,
37,
7,
7
] | 4 | 2 | [
[
0.5,
0.7724069952964783,
0.5
],
[
0,
0.22759300470352173,
0
],
[
0.5,
0.7223320007324219,
0
],
[
0,
0.2776679992675781,
0.5
]
] | {
"a": 4.170417785644531,
"b": 4.638791084289551,
"c": 5.992934226989746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | RbN | hard_negative | false | null | 0 | 1.333997 | 1.240527 | true | [
"metallic"
] | null |
mp-1077 | [
"B",
"Ru"
] | [
5,
5,
5,
5,
44,
44
] | 6 | 2 | [
[
0,
0.36267706751823425,
0.8044312596321106
],
[
0.5,
0.6373229622840881,
0.6955687403678894
],
[
0,
0.36267706751823425,
0.1955687254667282
],
[
0.5,
0.6373229622840881,
0.3044312596321106
],
[
0,
0.8467122912406921,
0
],
[
0.5,
... | {
"a": 2.867178201675415,
"b": 4.039638042449951,
"c": 4.651619911193848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | B2Ru | hard_negative | false | null | 0 | 0 | -0.308338 | true | [
"metallic"
] | null |
mp-1078699 | [
"Nb",
"Pt"
] | [
41,
41,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0.5,
0.6588392853736877,
0.5
],
[
0,
0.34116074442863464,
0
],
[
0.5,
0.1651548147201538,
0.7501285672187805
],
[
0.5,
0.1651548147201538,
0.2498714029788971
],
[
0,
0.8348451852798462,
0.7498714327812195
],
[
0,
0.83484518527... | {
"a": 4.602912902832031,
"b": 4.902879238128662,
"c": 5.584851264953613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | NbPt3 | hard_negative | false | null | 0 | 0.001546 | -0.705946 | true | [
"metallic"
] | null |
mp-1078801 | [
"I",
"Cs"
] | [
55,
55,
53,
53
] | 4 | 2 | [
[
0.5,
0.237322136759758,
0.5
],
[
0,
0.7626778483390808,
0
],
[
0.5,
0.2626382112503052,
0
],
[
0,
0.7373617887496948,
0.5
]
] | {
"a": 5.497356414794922,
"b": 5.507974147796631,
"c": 7.825243949890137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | CsI | general_inorganic | false | null | 3.8727 | 0.011095 | -1.718051 | false | [
"halide"
] | null |
mp-1079296 | [
"Hf",
"Au"
] | [
72,
72,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6597199440002441,
0.5
],
[
0,
0.34028002619743347,
0
],
[
0.5,
0.1631716638803482,
0.7518896460533142
],
[
0.5,
0.1631716638803482,
0.2481103241443634
],
[
0,
0.836828351020813,
0.7481103539466858
],
[
0,
0.836828351020... | {
"a": 4.835178852081299,
"b": 4.912115573883057,
"c": 6.029455184936523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | HfAu3 | hard_negative | false | null | 0 | 0 | -0.525081 | true | [
"metallic"
] | null |
mp-1079337 | [
"Fe",
"Ni"
] | [
26,
26,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
0.5,
0.16725458204746246,
0
],
[
0,
0.8327454328536987,
0.5
],
[
0,
0.8276723623275757,
0
],
[
0.5,
0.1723276674747467,
0.5
],
[
0.5,
0.6678648591041565,
0.2465498149394989
],
[
0,
0.3321351110935211,
0.7465498447418213
... | {
"a": 4.033219814300537,
"b": 4.312928199768066,
"c": 4.9686760902404785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | FeNi3 | hard_negative | false | null | 0 | 0.035294 | -0.054465 | true | [
"metallic"
] | null |
mp-1079467 | [
"Y",
"Au"
] | [
39,
39,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6554823517799377,
0.5
],
[
0,
0.34451764822006226,
0
],
[
0.5,
0.16139236092567444,
0.7577061057090759
],
[
0.5,
0.16139236092567444,
0.24229387938976288
],
[
0,
0.838607668876648,
0.7422938942909241
],
[
0,
0.838607668... | {
"a": 5.000489234924316,
"b": 5.103451251983643,
"c": 6.227919578552246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | YAu3 | hard_negative | false | null | 0 | 0 | -0.772896 | true | [
"metallic"
] | null |
mp-1079681 | [
"Zr",
"Au"
] | [
40,
40,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6609115600585938,
0.5
],
[
0,
0.33908846974372864,
0
],
[
0.5,
0.16530446708202362,
0.753640353679657
],
[
0.5,
0.16530446708202362,
0.24635961651802063
],
[
0,
0.8346955180168152,
0.746359646320343
],
[
0,
0.8346955180... | {
"a": 4.855461597442627,
"b": 4.9174675941467285,
"c": 6.121169090270996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | ZrAu3 | hard_negative | false | null | 0 | 0 | -0.562105 | true | [
"metallic"
] | null |
mp-1080147 | [
"Ni",
"Sn"
] | [
28,
28,
28,
28,
28,
28,
50,
50
] | 8 | 2 | [
[
0.5,
0.8310450315475464,
0.7481459379196167
],
[
0.5,
0.8310450315475464,
0.2518540620803833
],
[
0,
0.16895493865013123,
0.7518540620803833
],
[
0,
0.16895493865013123,
0.2481459528207779
],
[
0,
0.6957026124000549,
0.5
],
[
0.5,... | {
"a": 4.224703311920166,
"b": 4.497368335723877,
"c": 5.27822208404541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Ni3Sn | hard_negative | false | null | 0 | 0.007484 | -0.178379 | true | [
"metallic"
] | null |
mp-1080198 | [
"N",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
7,
7,
7,
7
] | 10 | 2 | [
[
0.5,
0.7232750058174133,
0.8182100057601929
],
[
0.5,
0.7232750058174133,
0.18178999423980713
],
[
0,
0.27672499418258667,
0.6817899942398071
],
[
0,
0.27672499418258667,
0.31821000576019287
],
[
0.5,
0.7727429866790771,
0.5
],
[
... | {
"a": 3.6375839710235596,
"b": 5.624107837677002,
"c": 11.950392723083496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Pb3N2 | hard_negative | false | null | 0 | 0.347435 | 0.347435 | true | [
"metallic"
] | null |
mp-1080348 | [
"Se",
"Ce"
] | [
58,
58,
34,
34,
34,
34
] | 6 | 2 | [
[
0.7380880117416382,
0,
0.5
],
[
0.2619119882583618,
0.5,
0
],
[
0.7480639815330505,
0.5,
0.253260999917984
],
[
0.2519359886646271,
0,
0.7532610297203064
],
[
0.7480639815330505,
0.5,
0.7467389702796936
],
[
0.2519359886646271,
... | {
"a": 4.860774993896484,
"b": 4.923917770385742,
"c": 6.892566204071045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | CeSe2 | general_inorganic | false | null | 0.7386 | 0.036552 | -1.902576 | false | null | null |
mp-1080590 | [
"Dy",
"Au"
] | [
66,
66,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6558700203895569,
0.5
],
[
0,
0.3441299796104431,
0
],
[
0.5,
0.1611061692237854,
0.7574917674064636
],
[
0.5,
0.1611061692237854,
0.24250824749469757
],
[
0,
0.8388938307762146,
0.7425082325935364
],
[
0,
0.83889383077... | {
"a": 4.99672269821167,
"b": 5.0963335037231445,
"c": 6.207556247711182,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | DyAu3 | hard_negative | false | null | 0 | 0 | -0.716112 | true | [
"metallic"
] | null |
mp-1080756 | [
"Er",
"Au"
] | [
68,
68,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6543034315109253,
0.5
],
[
0,
0.3456965684890747,
0
],
[
0.5,
0.16090154647827148,
0.7560092210769653
],
[
0.5,
0.16090154647827148,
0.24399074912071228
],
[
0,
0.8390984535217285,
0.7439907789230347
],
[
0,
0.839098453... | {
"a": 4.9672532081604,
"b": 5.095400333404541,
"c": 6.124640941619873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | ErAu3 | hard_negative | false | null | 0 | 0 | -0.79091 | true | [
"metallic"
] | null |
mp-1087552 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 72 | 2 | [
[
0.5,
0.006858959794044495,
0.293396919965744
],
[
0.5,
0.006858959794044495,
0.7066030502319336
],
[
0,
0.9931410551071167,
0.7933969497680664
],
[
0,
0.9931410551071167,
0.20660308003425598
],
[
0.5,
0.27033334970474243,
0.33076277375221... | {
"a": 8.68454647064209,
"b": 18.99850082397461,
"c": 36.805564880371094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | CeSe2 | general_inorganic | false | null | 0.9563 | 0.546701 | -1.392427 | false | null | null |
mp-1094261 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0,
0.5371770262718201
],
[
0.5,
0,
0.2936849892139435
],
[
0,
0.5,
0.7063149809837341
],
[
0.5,
0.5,
0.4628230035305023
],
[
0,
0,
0.06668400019407272
],
[
0.5,
0,
0.7590640187263489
],
[
0,
0.5,
0.24093... | {
"a": 3.1366889476776123,
"b": 5.114582061767578,
"c": 12.426055908203125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | ZrSn | hard_negative | false | null | 0 | 0.428472 | -0.173672 | true | [
"metallic"
] | null |
mp-1094267 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
50,
50
] | 8 | 2 | [
[
0,
0.3519558310508728,
0.25073376297950745
],
[
0,
0.8656513690948486,
0.5
],
[
0,
0.3519558310508728,
0.7492662668228149
],
[
0.5,
0.13434866070747375,
0
],
[
0.5,
0.6480441689491272,
0.24926625192165375
],
[
0.5,
0.648044168... | {
"a": 5.1412506103515625,
"b": 5.711810111999512,
"c": 6.114381790161133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Zr3Sn | hard_negative | false | null | 0 | 0.042385 | -0.38455 | true | [
"metallic"
] | null |
mp-1094277 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50
] | 12 | 2 | [
[
0.45469799637794495,
0,
0
],
[
0.41508999466896057,
0,
0.32287099957466125
],
[
0.9096829891204834,
0,
0.5
],
[
0.41508999466896057,
0,
0.6771289706230164
],
[
0.090317003428936,
0.5,
0
],
[
0.584909975528717,
0.5,
0.17712... | {
"a": 5.34488582611084,
"b": 5.345457077026367,
"c": 9.688515663146973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Zr2Sn | hard_negative | false | null | 0 | 0.260254 | -0.308993 | true | [
"metallic"
] | null |
mp-1094283 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
0,
0.32219401001930237,
0
],
[
0,
0.8332099914550781,
0.375450998544693
],
[
0,
0.338593989610672,
0.5
],
[
0,
0.8332099914550781,
0.6245489716529846
],
[
0.5,
0.6614059805870056,
0
],
[
0.5,
0.16678999364376068,
0.1245490... | {
"a": 5.318408966064453,
"b": 5.603907108306885,
"c": 12.600790977478027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | ZrSn | hard_negative | false | null | 0 | 0.351843 | -0.250301 | true | [
"metallic"
] | null |
mp-1094339 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0,
0.08108200132846832,
0.16280600428581238
],
[
0,
0.08108200132846832,
0.83719402551651
],
[
0.5,
0.9189180135726929,
0.3371939957141876
],
[
0.5,
0.9189180135726929,
0.66280597448349
],
[
0,
0.5636209845542908,
0
],
[
0,
0.... | {
"a": 4.706265926361084,
"b": 5.394692897796631,
"c": 8.765968322753906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MgTi2 | hard_negative | false | null | 0 | 0.175463 | 0.175463 | true | [
"metallic"
] | null |
mp-1094370 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22
] | 12 | 2 | [
[
0,
0.5887579917907715,
0
],
[
0,
0.5900089740753174,
0.3282800018787384
],
[
0,
0.07352700084447861,
0.5
],
[
0,
0.5900089740753174,
0.671720027923584
],
[
0.5,
0.9264730215072632,
0
],
[
0.5,
0.40999099612236023,
0.171719... | {
"a": 4.970420837402344,
"b": 5.465155124664307,
"c": 9.178464889526367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Mg2Ti | hard_negative | false | null | 0 | 0.220823 | 0.220823 | true | [
"metallic"
] | null |
mp-1094382 | [
"Mg",
"Ti"
] | [
12,
12,
22,
22,
22,
22,
22,
22
] | 8 | 2 | [
[
0,
0.839264988899231,
0
],
[
0.5,
0.16073499619960785,
0.5
],
[
0,
0.3437409996986389,
0.25215598940849304
],
[
0,
0.8330879807472229,
0.5
],
[
0,
0.3437409996986389,
0.7478439807891846
],
[
0.5,
0.1669120043516159,
0
],... | {
"a": 4.776626110076904,
"b": 5.1787309646606445,
"c": 5.843771934509277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MgTi3 | hard_negative | false | null | 0 | 0.142424 | 0.142424 | true | [
"metallic"
] | null |
mp-1094383 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22,
22,
22
] | 8 | 2 | [
[
0,
0,
0.5559899806976318
],
[
0.5,
0,
0.28572899103164673
],
[
0,
0.5,
0.7142710089683533
],
[
0.5,
0.5,
0.4440099895000458
],
[
0,
0,
0.035482000559568405
],
[
0.5,
0,
0.8172950148582458
],
[
0,
0.5,
0.182... | {
"a": 2.9587669372558594,
"b": 4.89296293258667,
"c": 10.797553062438965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MgTi | hard_negative | false | null | 0 | 0.079859 | 0.079859 | true | [
"metallic"
] | null |
mp-1094388 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 16 | 2 | [
[
0,
0,
0.3380979895591736
],
[
0,
0,
0.8243610262870789
],
[
0,
0.7510070204734802,
0.08591800183057785
],
[
0,
0.24899299442768097,
0.08591800183057785
],
[
0.5,
0.7489929795265198,
0.9140819907188416
],
[
0.5,
0.5,
0.1756... | {
"a": 4.87638521194458,
"b": 5.990860939025879,
"c": 10.586265563964844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MgTi | hard_negative | false | null | 0 | 0.16426 | 0.16426 | true | [
"metallic"
] | null |
mp-1094396 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
22,
22
] | 8 | 2 | [
[
0,
0.3315480053424835,
0.24739399552345276
],
[
0,
0.8349019885063171,
0.5
],
[
0,
0.3315480053424835,
0.7526059746742249
],
[
0.5,
0.16509799659252167,
0
],
[
0.5,
0.6684520244598389,
0.25260600447654724
],
[
0.5,
0.668452024... | {
"a": 4.955303192138672,
"b": 5.483767986297607,
"c": 6.2008137702941895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Mg3Ti | hard_negative | false | null | 0 | 0.235034 | 0.235034 | true | [
"metallic"
] | null |
mp-1094695 | [
"Mg",
"Y"
] | [
39,
39,
12,
12
] | 4 | 2 | [
[
0.5,
0,
0.5879200100898743
],
[
0,
0.5,
0.41207998991012573
],
[
0,
0,
0.08322899788618088
],
[
0.5,
0.5,
0.9167709946632385
]
] | {
"a": 3.764127016067505,
"b": 5.503159046173096,
"c": 5.537999153137207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | YMg | hard_negative | false | null | 0 | 0.138583 | 0.064205 | true | [
"metallic"
] | null |
mp-1094703 | [
"Zr",
"Sn"
] | [
40,
40,
50,
50
] | 4 | 2 | [
[
0,
0.9227020144462585,
0
],
[
0.5,
0.07729800045490265,
0.5
],
[
0.5,
0.41455399990081787,
0
],
[
0,
0.5854460000991821,
0.5
]
] | {
"a": 3.179107904434204,
"b": 5.204477787017822,
"c": 5.759966850280762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | ZrSn | hard_negative | false | null | 0 | 0.27438 | -0.327763 | true | [
"metallic"
] | null |
mp-1094715 | [
"Mg",
"Sb"
] | [
12,
12,
51,
51
] | 4 | 2 | [
[
0.5,
0.3746030032634735,
0
],
[
0,
0.6253970265388489,
0.5
],
[
0,
0.8764370083808899,
0
],
[
0.5,
0.1235629990696907,
0.5
]
] | {
"a": 3.982754945755005,
"b": 4.514778137207031,
"c": 5.631678104400635,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MgSb | hard_negative | false | null | 0 | 0.096103 | -0.260673 | true | [
"metallic"
] | null |
mp-1094729 | [
"Mg",
"Ga"
] | [
12,
12,
31,
31
] | 4 | 2 | [
[
0.5,
0.40745899081230164,
0
],
[
0,
0.592540979385376,
0.5
],
[
0,
0.9174960255622864,
0
],
[
0.5,
0.08250399678945541,
0.5
]
] | {
"a": 3.2505970001220703,
"b": 4.830699920654297,
"c": 5.134091854095459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MgGa | hard_negative | false | null | 0 | 0.069147 | -0.064076 | true | [
"metallic"
] | null |
mp-1094736 | [
"Mg",
"Sn"
] | [
12,
12,
50,
50
] | 4 | 2 | [
[
0,
0.8959658145904541,
0
],
[
0.5,
0.1040341779589653,
0.5
],
[
0.5,
0.39839890599250793,
0
],
[
0,
0.6016010642051697,
0.5
]
] | {
"a": 3.5017879009246826,
"b": 4.892427444458008,
"c": 5.644413471221924,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MgSn | hard_negative | false | null | 0 | 0.072779 | -0.052545 | true | [
"metallic"
] | null |
mp-1094944 | [
"Mg",
"Sr"
] | [
38,
38,
12,
12
] | 4 | 2 | [
[
0,
0.9042260050773621,
0
],
[
0.5,
0.09577400237321854,
0.5
],
[
0.5,
0.41430601477622986,
0
],
[
0,
0.5856940150260925,
0.5
]
] | {
"a": 4.148888111114502,
"b": 6.065173149108887,
"c": 6.09171199798584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | SrMg | hard_negative | false | null | 0 | 0.181545 | 0.113924 | true | [
"metallic"
] | null |
mp-1094956 | [
"Mg",
"Zn"
] | [
12,
12,
30,
30
] | 4 | 2 | [
[
0,
0,
0.10083500295877457
],
[
0.5,
0.5,
0.8991649746894836
],
[
0.5,
0,
0.5948960185050964
],
[
0,
0.5,
0.40510401129722595
]
] | {
"a": 3.0282020568847656,
"b": 4.934615135192871,
"c": 4.982497215270996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MgZn | hard_negative | false | null | 0 | 0.10432 | -0.001934 | true | [
"metallic"
] | null |
mp-1101023 | [
"S",
"Ti"
] | [
22,
22,
16,
16
] | 4 | 2 | [
[
0.11463314294815063,
0,
0
],
[
0.8853668570518494,
0.5,
0.5
],
[
0.0028618599753826857,
0,
0
],
[
0.9971381425857544,
0.5,
0.5
]
] | {
"a": 18.62369728088379,
"b": 20.00706672668457,
"c": 34.64816665649414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | TiS | general_inorganic | false | null | 0.7957 | 2.851398 | 1.132035 | false | [
"sulfide"
] | null |
mp-1101074 | [
"F",
"La"
] | [
57,
57,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.5,
0.724461019039154,
0
],
[
0,
0.27553901076316833,
0.5
],
[
0,
0.8283309936523438,
0.25146999955177307
],
[
0,
0.8283309936523438,
0.7485299706459045
],
[
0.5,
0.17166900634765625,
0.24853000044822693
],
[
0.5,
0.171669006... | {
"a": 4.198685169219971,
"b": 4.663931846618652,
"c": 5.332495212554932,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | LaF3 | general_inorganic | false | null | 5.1214 | 0.119961 | -4.388307 | false | [
"halide"
] | null |
mp-1105178 | [
"Sn",
"Er"
] | [
68,
68,
68,
68,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 14 | 2 | [
[
0.5,
0,
0.1996624618768692
],
[
0,
0.5,
0.800337553024292
],
[
0.5,
0.5,
0.627859890460968
],
[
0,
0,
0.372140109539032
],
[
0.5,
0.5,
0.924605667591095
],
[
0,
0,
0.07539431005716324
],
[
0.5,
0.5,
0.07644... | {
"a": 4.322407245635986,
"b": 4.387296676635742,
"c": 19.111713409423828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Er2Sn5 | hard_negative | false | null | 0 | 0.004368 | -0.475606 | true | [
"metallic"
] | null |
mp-11506 | [
"Ni",
"Mo"
] | [
28,
28,
28,
28,
28,
28,
42,
42
] | 8 | 2 | [
[
0.5,
0.15932680666446686,
0.7514735460281372
],
[
0,
0.8406732082366943,
0.7485264539718628
],
[
0.5,
0.6662917137145996,
0
],
[
0,
0.333708256483078,
0.5
],
[
0,
0.8406732082366943,
0.2514735460281372
],
[
0.5,
0.159326806664... | {
"a": 4.201681613922119,
"b": 4.427741527557373,
"c": 4.970469951629639,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Ni3Mo | hard_negative | false | null | 0 | 0 | -0.052449 | true | [
"metallic"
] | null |
mp-1178600 | [
"N",
"Zr"
] | [
40,
40,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.7503640055656433,
0
],
[
0,
0.2496359944343567,
0.5
],
[
0.5,
0.5002840161323547,
0.5
],
[
0,
0.49971601366996765,
0
],
[
0.5,
0.8532410264015198,
0.5
],
[
0,
0.1467590034008026,
0
]
] | {
"a": 3.792659044265747,
"b": 4.171061992645264,
"c": 4.370082855224609,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | ZrN2 | hard_negative | false | null | 0 | 0.334805 | -1.105938 | true | [
"metallic"
] | null |
mp-1181516 | [
"Cu",
"Te"
] | [
29,
29,
52,
52
] | 4 | 2 | [
[
0.5,
0.49403899908065796,
0
],
[
0,
0.505961000919342,
0.5
],
[
0,
0.2668670117855072,
0
],
[
0.5,
0.7331330180168152,
0.5
]
] | {
"a": 3.63423490524292,
"b": 6.980806827545166,
"c": 14.473920822143555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | CuTe | hard_negative | false | null | 0 | 0.810555 | 0.72635 | true | [
"metallic"
] | null |
mp-1181862 | [
"S",
"Cd"
] | [
48,
48,
16,
16
] | 4 | 2 | [
[
0.243026003241539,
0.5,
0.5
],
[
0.7569739818572998,
0,
0
],
[
0.2551630139350891,
0.5,
0
],
[
0.7448369860649109,
0,
0.5
]
] | {
"a": 3.898103952407837,
"b": 3.8984360694885254,
"c": 5.511491775512695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | CdS | general_inorganic | false | null | 0.2766 | 0.134178 | -0.64243 | false | [
"sulfide"
] | null |
mp-1182630 | [
"C",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
6,
6
] | 8 | 2 | [
[
0.3007340133190155,
0,
0
],
[
0.6992660164833069,
0.5,
0.5
],
[
0.22532600164413452,
0,
0.32278600335121155
],
[
0.22532600164413452,
0,
0.6772140264511108
],
[
0.7746739983558655,
0.5,
0.8227859735488892
],
[
0.7746739983558655,
... | {
"a": 2.536374568939209,
"b": 3.049010992050171,
"c": 10.722637176513672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Fe3C | hard_negative | false | null | 0 | 0.277563 | 0.277563 | true | [
"metallic"
] | null |
mp-1185694 | [
"Mg",
"Bi"
] | [
12,
12,
83,
83
] | 4 | 2 | [
[
0.5,
0.85589200258255,
0
],
[
0,
0.14410799741744995,
0.5
],
[
0,
0.3440999984741211,
0
],
[
0.5,
0.6559000015258789,
0.5
]
] | {
"a": 3.6949949264526367,
"b": 5.021316051483154,
"c": 5.967780113220215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MgBi | hard_negative | false | null | 0 | 0.075131 | -0.073757 | true | [
"metallic"
] | null |
mp-1189619 | [
"Al",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0.5,
0.8200020790100098,
0.9143195748329163
],
[
0.5,
0.17999790608882904,
0.9143195748329163
],
[
0,
0.6799979209899902,
0.08568041026592255
],
[
0,
0.32000207901000977,
0.08568041026592255
],
[
0.5,
0.6986971497535706,
0.309429258108139... | {
"a": 5.750722885131836,
"b": 9.477801322937012,
"c": 9.975171089172363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | EuAl | hard_negative | false | null | 0 | 0 | -0.354775 | true | [
"metallic"
] | null |
mp-1191959 | [
"Ge",
"Nd"
] | [
60,
60,
60,
60,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 22 | 2 | [
[
0.5,
0.5,
0.8708209991455078
],
[
0,
0,
0.1291790008544922
],
[
0.5,
0.5,
0.3821060061454773
],
[
0,
0,
0.6178939938545227
],
[
0.5,
0.8113669753074646,
0.2667050063610077
],
[
0.5,
0.188632994890213,
0.2667050063610077
... | {
"a": 4.0426130294799805,
"b": 9.609792709350586,
"c": 12.487303733825684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Nd2Ge9 | hard_negative | false | null | 0 | 0.053169 | -0.345605 | true | [
"metallic"
] | null |
mp-1205370 | [
"Se",
"Sn"
] | [
50,
50,
50,
50,
34,
34,
34,
34
] | 8 | 2 | [
[
0.9132760167121887,
0.5,
0.37024199962615967
],
[
0.9132760167121887,
0.5,
0.6297580003738403
],
[
0.08672399818897247,
0,
0.8702419996261597
],
[
0.08672399818897247,
0,
0.12975800037384033
],
[
0.030988000333309174,
0.5,
0.1608120054006... | {
"a": 3.045758008956909,
"b": 5.744178771972656,
"c": 13.132969856262207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | SnSe | hard_negative | false | null | 0 | 0.300234 | -0.153312 | true | [
"metallic"
] | null |
mp-1232659 | [
"O",
"Mn"
] | [
25,
25,
8,
8
] | 4 | 2 | [
[
0.7716827392578125,
0,
0
],
[
0.2283172458410263,
0.5,
0.5
],
[
0.26371270418167114,
0.5,
0
],
[
0.7362872958183289,
0,
0.5
]
] | {
"a": 3.0965936183929443,
"b": 3.1546053886413574,
"c": 4.397058963775635,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | MnO | general_inorganic | false | null | 1.3105 | 0 | -2.03257 | false | [
"oxide"
] | null |
mp-1232890 | [
"N",
"Cr"
] | [
24,
24,
7,
7
] | 4 | 2 | [
[
0.2073024958372116,
0,
0
],
[
0.7926974892616272,
0.5,
0.5
],
[
0.7150315046310425,
0.5,
0
],
[
0.2849684953689575,
0,
0.5
]
] | {
"a": 2.8646132946014404,
"b": 3.0031638145446777,
"c": 4.10961389541626,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | CrN | hard_negative | false | null | 0 | 0.022512 | -0.726675 | true | [
"metallic"
] | null |
mp-1245680 | [
"Cu",
"As"
] | [
29,
29,
29,
29,
29,
29,
33,
33
] | 8 | 2 | [
[
0,
0.6647560596466064,
0.5
],
[
0.5,
0.33524394035339355,
0
],
[
0,
0.15099221467971802,
0.253621369600296
],
[
0,
0.15099221467971802,
0.7463786005973816
],
[
0.5,
0.849007785320282,
0.24637861549854279
],
[
0.5,
0.8490077853... | {
"a": 4.247854232788086,
"b": 4.645911693572998,
"c": 5.196388244628906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Cu3As | hard_negative | false | null | 0 | 0.058131 | 0.058131 | true | [
"metallic"
] | null |
mp-12546 | [
"Ti",
"Cu"
] | [
22,
22,
29,
29,
29,
29,
29,
29
] | 8 | 2 | [
[
0.5,
0.6604194045066833,
0.5
],
[
0,
0.33958062529563904,
0
],
[
0,
0.8326007127761841,
0.7468668818473816
],
[
0.5,
0.16739927232265472,
0.7531331181526184
],
[
0.5,
0.6818292140960693,
0
],
[
0,
0.3181707561016083,
0.5
... | {
"a": 4.277894973754883,
"b": 4.3787713050842285,
"c": 5.378244876861572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | TiCu3 | hard_negative | false | null | 0 | 0.005902 | -0.09278 | true | [
"metallic"
] | null |
mp-12802 | [
"Al",
"Cu"
] | [
13,
13,
29,
29,
29,
29,
29,
29
] | 8 | 2 | [
[
0,
0.661109983921051,
0
],
[
0.5,
0.3388899862766266,
0.5
],
[
0,
0.6626749634742737,
0.5
],
[
0.5,
0.3373250365257263,
0
],
[
0,
0.1600646823644638,
0.25094032287597656
],
[
0,
0.1600646823644638,
0.7490596771240234
],
... | {
"a": 4.17251443862915,
"b": 4.511715412139893,
"c": 5.107017517089844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | AlCu3 | hard_negative | false | null | 0 | 0 | -0.201969 | true | [
"metallic"
] | null |
mp-1341203 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.49320098757743835,
0.5,
0.2371550053358078
],
[
0.49320098757743835,
0.5,
0.762844979763031
],
[
0.5067989826202393,
0,
0.2628450095653534
],
[
0.5067989826202393,
0,
0.737155020236969
],
[
0,
0.25,
0.25
],
[
0,
0.75,
0.... | {
"a": 5.184534072875977,
"b": 5.987926959991455,
"c": 10.675797462463379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | TiO2 | general_inorganic | false | null | 2.5137 | 0.157399 | -3.350656 | false | [
"oxide"
] | null |
mp-1342978 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.9952999949455261,
0.5,
0.2377920001745224
],
[
0.9952999949455261,
0.5,
0.7622079849243164
],
[
0.004699999932199717,
0,
0.2622080147266388
],
[
0.004699999932199717,
0,
0.7377920150756836
],
[
0.5,
0.25,
0.25
],
[
0.5,
0.75... | {
"a": 5.221583843231201,
"b": 5.886531829833984,
"c": 10.681929588317871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | VO2 | general_inorganic | false | null | 0.842 | 0.199659 | -2.322809 | false | [
"oxide"
] | null |
mp-1376600 | [
"S",
"V"
] | [
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | [
[
0,
0.5993689894676208,
0.64969801902771
],
[
0.5,
0.40063101053237915,
0.85030198097229
],
[
0.5,
0.40063101053237915,
0.14969800412654877
],
[
0,
0.5993689894676208,
0.3503020107746124
],
[
0.5,
0.47488200664520264,
0.6796000003814697
... | {
"a": 4.334211826324463,
"b": 6.5114359855651855,
"c": 13.865839958190918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | V2S5 | general_inorganic | false | null | 0.46 | 0.25351 | -0.858217 | false | [
"sulfide"
] | null |
mp-1392387 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0.5427923798561096,
0.6456708312034607
],
[
0.5,
0.457207590341568,
0.8543291687965393
],
[
0.5,
0.457207590341568,
0.1456708163022995
],
[
0,
0.5427923798561096,
0.3543291985988617
],
[
0.5,
0.5032787919044495,
0.6851752400398254
],... | {
"a": 3.815169095993042,
"b": 3.89272403717041,
"c": 12.967733383178711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Ta2O5 | general_inorganic | false | null | 2.378 | 0.014714 | -3.331849 | false | [
"oxide"
] | null |
mp-1392923 | [
"O",
"W"
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.5173609852790833,
0.5,
0.3488819897174835
],
[
0.48263901472091675,
0,
0.15111799538135529
],
[
0.48263901472091675,
0,
0.8488820195198059
],
[
0.5173609852790833,
0.5,
0.6511179804801941
],
[
0.49373000860214233,
0,
0.3169429898262024
... | {
"a": 3.8683040142059326,
"b": 4.034130096435547,
"c": 12.912638664245605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | W2O5 | hard_negative | false | null | 0 | 0.076304 | -2.048473 | true | [
"oxide",
"metallic"
] | null |
mp-1397432 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0.6169329881668091,
0.6525564789772034
],
[
0.5,
0.3830670118331909,
0.8474435210227966
],
[
0.5,
0.3830670118331909,
0.15255649387836456
],
[
0,
0.6169329881668091,
0.34744349122047424
],
[
0.5,
0.5071489810943604,
0.681241512298584
... | {
"a": 3.6370060443878174,
"b": 4.790715217590332,
"c": 11.037063598632812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Cr2O5 | general_inorganic | false | null | 0.5167 | 0.110392 | -1.669466 | false | [
"oxide"
] | null |
mp-1402032 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.5078870058059692,
0.5,
0.8520299792289734
],
[
0.49211299419403076,
0,
0.6479700207710266
],
[
0.49211299419403076,
0,
0.3520300090312958
],
[
0.5078870058059692,
0.5,
0.14797000586986542
],
[
0.5047590136528015,
0,
0.8120599985122681
... | {
"a": 3.8404788970947266,
"b": 3.9693779945373535,
"c": 12.972189903259277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Sb2O5 | hard_negative | false | null | 0 | 0.08581 | -1.662224 | true | [
"oxide",
"metallic"
] | null |
mp-1410371 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.9606980085372925,
0.5,
0.8510749936103821
],
[
0.039301998913288116,
0,
0.6489250063896179
],
[
0.039301998913288116,
0,
0.3510749936103821
],
[
0.9606980085372925,
0.5,
0.14892500638961792
],
[
0.9909890294075012,
0,
0.808925986289978
... | {
"a": 4.168817043304443,
"b": 4.252522945404053,
"c": 13.940037727355957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Bi2O5 | hard_negative | false | null | 0 | 0.225216 | -1.026011 | true | [
"oxide",
"metallic"
] | null |
mp-1412716 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0.10829950124025345,
0.6515880227088928
],
[
0.5,
0.8917005062103271,
0.8484119772911072
],
[
0.5,
0.8917005062103271,
0.15158799290657043
],
[
0,
0.10829950124025345,
0.34841200709342957
],
[
0.5,
0.0051704999059438705,
0.682389020919... | {
"a": 3.9352450370788574,
"b": 4.373396873474121,
"c": 12.270742416381836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Mo2O5 | general_inorganic | false | null | 0.7552 | 0.078254 | -1.888681 | false | [
"oxide"
] | null |
mp-1451 | [
"Ni",
"Nb"
] | [
41,
41,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
0,
0.6503047347068787,
0.5
],
[
0.5,
0.34969526529312134,
0
],
[
0,
0.6848807334899902,
0
],
[
0.5,
0.3151192367076874,
0.5
],
[
0.5,
0.8422473073005676,
0.24898025393486023
],
[
0,
0.15775269269943237,
0.25101974606513977... | {
"a": 4.219099521636963,
"b": 4.5273332595825195,
"c": 5.0826897621154785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | NbNi3 | hard_negative | false | null | 0 | 0 | -0.292619 | true | [
"metallic"
] | null |
mp-1523886 | [
"F",
"Ba"
] | [
56,
56,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.5,
0,
0.2825043201446533
],
[
0,
0.5,
0.7174956798553467
],
[
0.5,
0.5,
0.4708418846130371
],
[
0,
0,
0.5291581153869629
],
[
0.5,
0.8001481294631958,
0.866470217704773
],
[
0,
0.6998518705368042,
0.13352978229522705
]... | {
"a": 4.473674774169922,
"b": 4.70904541015625,
"c": 6.391417026519775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | BaF3 | general_inorganic | false | null | 0.5763 | 0.00079 | -3.078846 | false | [
"halide"
] | null |
mp-1536202 | [
"Cl",
"Ag"
] | [
47,
47,
17,
17
] | 4 | 2 | [
[
0.7651454210281372,
0.5,
0.5
],
[
0.234854593873024,
0,
0
],
[
0.26140332221984863,
0,
0.5
],
[
0.7385966777801514,
0.5,
0
]
] | {
"a": 3.918992519378662,
"b": 3.9220023155212402,
"c": 5.544008731842041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | AgCl | general_inorganic | false | null | 0.7132 | 0.00037 | -0.56807 | false | [
"halide"
] | null |
mp-16240 | [
"Ag",
"Sb"
] | [
47,
47,
47,
47,
47,
47,
51,
51
] | 8 | 2 | [
[
0.5,
0.3263186514377594,
0
],
[
0,
0.673681378364563,
0.5
],
[
0,
0.15381444990634918,
0.25200194120407104
],
[
0.5,
0.846185564994812,
0.24799804389476776
],
[
0,
0.15381444990634918,
0.747998058795929
],
[
0.5,
0.84618556499... | {
"a": 4.8657426834106445,
"b": 5.315985679626465,
"c": 6.026404857635498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Ag3Sb | hard_negative | false | null | 0 | 0.041008 | 0.041008 | true | [
"metallic"
] | null |
mp-19724 | [
"Cu",
"Ge"
] | [
29,
29,
29,
29,
29,
29,
32,
32
] | 8 | 2 | [
[
0,
0.16331171989440918,
0.5
],
[
0.5,
0.8366882801055908,
0
],
[
0.5,
0.33709901571273804,
0.24831101298332214
],
[
0.5,
0.33709901571273804,
0.7516889572143555
],
[
0,
0.662900984287262,
0.25168898701667786
],
[
0,
0.66290098... | {
"a": 4.170767307281494,
"b": 4.541159152984619,
"c": 5.211028575897217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Cu3Ge | hard_negative | false | null | 0 | 0.01264 | 0.01264 | true | [
"metallic"
] | null |
mp-2034510 | [
"Br",
"Ag"
] | [
47,
47,
35,
35
] | 4 | 2 | [
[
0.2356013059616089,
0,
0
],
[
0.7643986940383911,
0.5,
0.5
],
[
0.7401610612869263,
0.5,
0
],
[
0.25983890891075134,
0,
0.5
]
] | {
"a": 4.087299346923828,
"b": 4.095048427581787,
"c": 5.780978679656982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | AgBr | general_inorganic | false | null | 1.2442 | 0.000271 | -0.65935 | false | [
"halide"
] | null |
mp-20900 | [
"Cu",
"Sb"
] | [
29,
29,
29,
29,
29,
29,
51,
51
] | 8 | 2 | [
[
0.5,
0.2966820001602173,
0
],
[
0,
0.7033179998397827,
0.5
],
[
0,
0.14879700541496277,
0.24825400114059448
],
[
0.5,
0.8512030243873596,
0.2517459988594055
],
[
0,
0.14879700541496277,
0.7517459988594055
],
[
0.5,
0.851203024... | {
"a": 4.343706130981445,
"b": 4.982550144195557,
"c": 5.499450206756592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Cu3Sb | hard_negative | false | null | 0 | 0.063002 | 0.063002 | true | [
"metallic"
] | null |
mp-23264 | [
"Ti",
"I"
] | [
22,
22,
22,
22,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.722428023815155,
0.7514119744300842,
0.5
],
[
0.22242802381515503,
0.24858801066875458,
0
],
[
0.27757197618484497,
0.7514119744300842,
0.5
],
[
0.777571976184845,
0.24858801066875458,
0
],
[
0.5,
0.5965763926506042,
0.3419092893600464
... | {
"a": 6.479961395263672,
"b": 7.392110824584961,
"c": 12.871909141540527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | TiI3 | general_inorganic | false | null | 0.1809 | 0 | -1.089018 | false | [
"halide"
] | null |
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