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-1102131 | [
"Sr",
"Pd"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
46,
46,
46,
46
] | 12 | 2 | [
[
0.25,
0.8560069799423218,
0.4264490008354187
],
[
0.25,
0.35600700974464417,
0.0735509991645813
],
[
0.75,
0.14399300515651703,
0.5735509991645813
],
[
0.75,
0.6439930200576782,
0.9264490008354187
],
[
0.25,
0.9789419770240784,
0.83702600... | {
"a": 4.955115795135498,
"b": 8.322578430175781,
"c": 9.82003116607666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr2Pd | hard_negative | false | null | 0 | 0 | -0.438696 | true | [
"metallic"
] | null |
mp-1102133 | [
"Tm",
"Pt"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
78,
78,
78,
78
] | 12 | 2 | [
[
0.25,
0.3564929664134979,
0.9202682375907898
],
[
0.25,
0.8564929962158203,
0.5797317624092102
],
[
0.75,
0.6435070037841797,
0.0797317773103714
],
[
0.75,
0.14350703358650208,
0.4202682077884674
],
[
0.25,
0.489884614944458,
0.3328544497... | {
"a": 4.6856818199157715,
"b": 7.010801315307617,
"c": 8.627050399780273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tm2Pt | hard_negative | false | null | 0 | 0 | -1.102333 | true | [
"metallic"
] | null |
mp-1102240 | [
"F",
"Sr"
] | [
38,
38,
38,
38,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.25,
0.43275099992752075,
0.636722981929779
],
[
0.25,
0.06724900007247925,
0.13672299683094025
],
[
0.75,
0.5672490000724792,
0.36327698826789856
],
[
0.75,
0.9327509999275208,
0.863277018070221
],
[
0.25,
0.7958970069885254,
0.96181702... | {
"a": 4.069094181060791,
"b": 4.426102161407471,
"c": 12.257909774780273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrF2 | general_inorganic | false | null | 6.341 | 0.064573 | -4.14424 | false | [
"halide"
] | null |
mp-1102243 | [
"Cu",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
29,
29,
29,
29
] | 12 | 2 | [
[
0.25,
0.1282529979944229,
0.8327770233154297
],
[
0.25,
0.6282529830932617,
0.6672229766845703
],
[
0.75,
0.8717470169067383,
0.1672230064868927
],
[
0.75,
0.3717469871044159,
0.3327769935131073
],
[
0.25,
0.867618978023529,
0.40596199035... | {
"a": 4.201222896575928,
"b": 6.093410968780518,
"c": 14.576149940490723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Eu2Cu | hard_negative | false | null | 0 | 0.00116 | -0.089598 | true | [
"metallic"
] | null |
mp-1102255 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.7514529824256897,
0.39383000135421753
],
[
0.25,
0.2514530122280121,
0.10616999864578247
],
[
0.75,
0.2485470026731491,
0.6061699986457825
],
[
0.75,
0.7485470175743103,
0.8938300013542175
],
[
0.25,
0.8628079891204834,
0.08055000... | {
"a": 3.1672260761260986,
"b": 5.253962993621826,
"c": 6.287847995758057,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TiO2 | general_inorganic | false | null | 1.7551 | 0.297591 | -3.210464 | false | [
"oxide"
] | null |
mp-1102319 | [
"Lu",
"Pt"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
78,
78,
78,
78
] | 12 | 2 | [
[
0.25,
0.8557974100112915,
0.9214258193969727
],
[
0.25,
0.3557974100112915,
0.5785741806030273
],
[
0.75,
0.1442025899887085,
0.07857420295476913
],
[
0.75,
0.6442025899887085,
0.42142578959465027
],
[
0.25,
0.9890890121459961,
0.33266389... | {
"a": 4.65337610244751,
"b": 6.943023204803467,
"c": 8.540492057800293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Lu2Pt | hard_negative | false | null | 0 | 0 | -1.12646 | true | [
"metallic"
] | null |
mp-1102332 | [
"F",
"Hg"
] | [
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.25,
0.7563863396644592,
0.8888750076293945
],
[
0.25,
0.25638633966445923,
0.6111249923706055
],
[
0.75,
0.24361366033554077,
0.11112497746944427
],
[
0.75,
0.7436136603355408,
0.38887500762939453
],
[
0.25,
0.35839149355888367,
0.92274... | {
"a": 3.6620242595672607,
"b": 5.986086368560791,
"c": 7.1510725021362305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | HgF2 | general_inorganic | false | null | 0.7649 | 0.013741 | -1.558771 | false | [
"halide"
] | null |
mp-1102344 | [
"Al",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
13,
13,
13,
13
] | 12 | 2 | [
[
0.25,
0.6928843855857849,
0.4236409664154053
],
[
0.25,
0.19288437068462372,
0.07635901868343353
],
[
0.75,
0.3071156442165375,
0.5763590335845947
],
[
0.75,
0.8071156144142151,
0.9236409664154053
],
[
0.25,
0.525532603263855,
0.794705212... | {
"a": 5.196759223937988,
"b": 6.663750648498535,
"c": 9.696852684020996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sm2Al | hard_negative | false | null | 0 | 0.000984 | -0.314055 | true | [
"metallic"
] | null |
mp-1102362 | [
"Ce",
"Au"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.840694010257721,
0.9293130040168762
],
[
0.25,
0.34069401025772095,
0.5706869959831238
],
[
0.75,
0.15930600464344025,
0.07068700343370438
],
[
0.75,
0.659305989742279,
0.4293130040168762
],
[
0.25,
0.48674699664115906,
0.18215300... | {
"a": 5.002252101898193,
"b": 7.281949996948242,
"c": 9.23565673828125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ce2Au | hard_negative | false | null | 0 | 0.092198 | -0.345086 | true | [
"metallic"
] | null |
mp-1102364 | [
"As",
"Rh"
] | [
33,
33,
33,
33,
45,
45,
45,
45,
45,
45,
45,
45
] | 12 | 2 | [
[
0.25,
0.733443021774292,
0.1116039976477623
],
[
0.25,
0.2334430068731308,
0.3883959949016571
],
[
0.75,
0.2665570080280304,
0.8883960247039795
],
[
0.75,
0.766556978225708,
0.6116039752960205
],
[
0.25,
0.5319820046424866,
0.821627974510... | {
"a": 4.003996849060059,
"b": 5.84731912612915,
"c": 7.524537086486816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | AsRh2 | hard_negative | false | null | 0 | 0.080621 | -0.449214 | true | [
"metallic"
] | null |
mp-1102384 | [
"S",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
16,
16,
16,
16
] | 12 | 2 | [
[
0.25,
0.02248441055417061,
0.8283466696739197
],
[
0.25,
0.5224844217300415,
0.6716533303260803
],
[
0.75,
0.9775155782699585,
0.17165334522724152
],
[
0.75,
0.4775155782699585,
0.3283466696739197
],
[
0.25,
0.14647191762924194,
0.4249385... | {
"a": 5.100332736968994,
"b": 8.305781364440918,
"c": 10.013357162475586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Rb2S | general_inorganic | false | null | 1.9681 | 0.013809 | -1.146942 | false | [
"sulfide"
] | null |
mp-1102396 | [
"In",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
49,
49,
49,
49
] | 12 | 2 | [
[
0.25,
0.022478120401501656,
0.6920892596244812
],
[
0.25,
0.5224781036376953,
0.8079107403755188
],
[
0.75,
0.9775218963623047,
0.3079107701778412
],
[
0.75,
0.4775218665599823,
0.19208924472332
],
[
0.25,
0.6758837699890137,
0.4253205657... | {
"a": 5.957698822021484,
"b": 8.158472061157227,
"c": 11.06580924987793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ba2In | hard_negative | false | null | 0 | 0.000788 | -0.298604 | true | [
"metallic"
] | null |
mp-1102433 | [
"F",
"Mg"
] | [
12,
12,
12,
12,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.25,
0.7630119919776917,
0.5845779776573181
],
[
0.25,
0.26301199197769165,
0.9154220223426819
],
[
0.75,
0.23698799312114716,
0.4154219925403595
],
[
0.75,
0.7369880080223083,
0.0845780000090599
],
[
0.25,
0.37557798624038696,
0.5999469... | {
"a": 3.397602081298828,
"b": 5.271533966064453,
"c": 6.744473934173584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MgF2 | hard_negative | false | null | 0 | 0.206993 | -3.617048 | true | [
"halide",
"metallic"
] | null |
mp-1102441 | [
"N",
"Re"
] | [
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.75,
0.40059998631477356,
0.6085389852523804
],
[
0.75,
0.09939999878406525,
0.10853900015354156
],
[
0.25,
0.599399983882904,
0.39146101474761963
],
[
0.25,
0.900600016117096,
0.8914610147476196
],
[
0.25,
0.04343099892139435,
0.6738370... | {
"a": 2.8654279708862305,
"b": 4.154417991638184,
"c": 9.599745750427246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ReN2 | hard_negative | false | null | 0 | 0.095985 | 0.056442 | true | [
"metallic"
] | null |
mp-1102477 | [
"Si",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
14,
14,
14,
14
] | 12 | 2 | [
[
0.25,
0.5217589735984802,
0.3180558681488037
],
[
0.25,
0.021758954972028732,
0.1819441318511963
],
[
0.75,
0.47824105620384216,
0.6819441318511963
],
[
0.75,
0.9782410264015198,
0.8180558681488037
],
[
0.25,
0.6573460102081299,
0.9224701... | {
"a": 4.964337348937988,
"b": 7.605571269989014,
"c": 9.367345809936523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Eu2Si | hard_negative | false | null | 0 | 0 | -0.531267 | true | [
"metallic"
] | null |
mp-1102496 | [
"H",
"Eu"
] | [
63,
63,
63,
63,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0.25,
0.2416764199733734,
0.8857910633087158
],
[
0.25,
0.7416764497756958,
0.6142089366912842
],
[
0.75,
0.7583235502243042,
0.11420892179012299
],
[
0.75,
0.2583235800266266,
0.3857910931110382
],
[
0.25,
0.3560605049133301,
0.569088518... | {
"a": 3.725897789001465,
"b": 6.121571063995361,
"c": 7.102353572845459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | EuH2 | hard_negative | false | null | 0 | 0 | -0.686698 | true | [
"metallic"
] | null |
mp-1102569 | [
"O",
"Th"
] | [
90,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.24806199967861176,
0.9007310271263123
],
[
0.25,
0.748062014579773,
0.5992689728736877
],
[
0.75,
0.751937985420227,
0.09926900267601013
],
[
0.75,
0.25193798542022705,
0.40073099732398987
],
[
0.25,
0.13761399686336517,
0.5751829... | {
"a": 3.7841649055480957,
"b": 6.182901859283447,
"c": 7.146340847015381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ThO2 | general_inorganic | false | null | 3.5202 | 0.149701 | -4.21809 | false | [
"oxide"
] | null |
mp-1102616 | [
"Co",
"Ge"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32
] | 12 | 2 | [
[
0.25,
0.3257579803466797,
0.9375048875808716
],
[
0.25,
0.8257579803466797,
0.5624951124191284
],
[
0.75,
0.6742420196533203,
0.062495119869709015
],
[
0.75,
0.1742420345544815,
0.4375048875808716
],
[
0.25,
0.9624689817428589,
0.22356088... | {
"a": 3.816330909729004,
"b": 4.988483905792236,
"c": 7.1442341804504395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Co2Ge | hard_negative | false | null | 0 | 0.030897 | -0.017419 | true | [
"metallic"
] | null |
mp-1102640 | [
"Mn",
"Pd"
] | [
25,
25,
25,
25,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
0.25,
0.1516830027103424,
0.9035239815711975
],
[
0.25,
0.65168297290802,
0.5964760184288025
],
[
0.75,
0.84831702709198,
0.0964760035276413
],
[
0.75,
0.3483169972896576,
0.4035240113735199
],
[
0.25,
0.14438199996948242,
0.5750129818916... | {
"a": 4.034989833831787,
"b": 5.538719177246094,
"c": 8.241271018981934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MnPd2 | hard_negative | false | null | 0 | 0 | -0.247562 | true | [
"metallic"
] | null |
mp-1102657 | [
"Y",
"Pt"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
78,
78,
78,
78
] | 12 | 2 | [
[
0.75,
0.35733771324157715,
0.918043851852417
],
[
0.75,
0.8573377132415771,
0.581956148147583
],
[
0.25,
0.6426622867584229,
0.0819561630487442
],
[
0.25,
0.14266228675842285,
0.4180438220500946
],
[
0.75,
0.491141140460968,
0.33393624424... | {
"a": 4.7860565185546875,
"b": 7.16519021987915,
"c": 8.815465927124023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y2Pt | hard_negative | false | null | 0 | 0 | -1.009406 | true | [
"metallic"
] | null |
mp-1102728 | [
"Al",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
13,
13,
13,
13
] | 12 | 2 | [
[
0.25,
0.8101383447647095,
0.9264364838600159
],
[
0.25,
0.3101383149623871,
0.5735635161399841
],
[
0.75,
0.18986168503761292,
0.07356350123882294
],
[
0.75,
0.6898616552352905,
0.42643651366233826
],
[
0.25,
0.9733039140701294,
0.2907565... | {
"a": 5.084357738494873,
"b": 6.546403408050537,
"c": 9.421646118164062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy2Al | hard_negative | false | null | 0 | 0 | -0.344274 | true | [
"metallic"
] | null |
mp-1102779 | [
"C",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
6,
6,
6,
6
] | 12 | 2 | [
[
0.25,
0.8241659998893738,
0.025110999122262
],
[
0.25,
0.3241659998893738,
0.47488901019096375
],
[
0.75,
0.17583400011062622,
0.9748889803886414
],
[
0.75,
0.6758340001106262,
0.5251110196113586
],
[
0.75,
0.5061439871788025,
0.179649993... | {
"a": 2.603102922439575,
"b": 6.172183036804199,
"c": 6.580982208251953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Fe2C | hard_negative | false | null | 0 | 0.179591 | 0.179591 | true | [
"metallic"
] | null |
mp-1102875 | [
"Al",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
13,
13,
13,
13
] | 12 | 2 | [
[
0.75,
0.31138959527015686,
0.4279673099517822
],
[
0.75,
0.8113895654678345,
0.07203269749879837
],
[
0.25,
0.6886104345321655,
0.5720326900482178
],
[
0.25,
0.18861040472984314,
0.9279673099517822
],
[
0.75,
0.47195640206336975,
0.789907... | {
"a": 5.029151916503906,
"b": 6.484619140625,
"c": 9.316224098205566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Er2Al | hard_negative | false | null | 0 | 0 | -0.338159 | true | [
"metallic"
] | null |
mp-1102915 | [
"Mg",
"Pb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
82,
82,
82,
82
] | 12 | 2 | [
[
0.25,
0.04411178082227707,
0.3264094293117523
],
[
0.25,
0.5441117882728577,
0.17359057068824768
],
[
0.75,
0.9558882117271423,
0.6735905408859253
],
[
0.75,
0.45588821172714233,
0.8264094591140747
],
[
0.25,
0.13010559976100922,
0.942504... | {
"a": 4.471250534057617,
"b": 7.65263557434082,
"c": 8.644762992858887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mg2Pb | hard_negative | false | null | 0 | 0.064545 | 0.028171 | true | [
"metallic"
] | null |
mp-1102919 | [
"Cl",
"Hg"
] | [
80,
80,
80,
80,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.8981119990348816,
0.25,
0.3755980134010315
],
[
0.6018880009651184,
0.25,
0.8755980134010315
],
[
0.10188800096511841,
0.75,
0.6244019865989685
],
[
0.3981119990348816,
0.75,
0.1244020015001297
],
[
0.7401540279388428,
0.25,
0.251316010... | {
"a": 6.088703155517578,
"b": 8.304262161254883,
"c": 16.651216506958008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | HgCl2 | general_inorganic | false | null | 3.5289 | 0.065729 | -0.617757 | false | [
"halide"
] | null |
mp-1102972 | [
"Er",
"Au"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.8520922064781189,
0.9184038639068604
],
[
0.25,
0.3520922064781189,
0.5815961360931396
],
[
0.75,
0.1479077935218811,
0.08159610629081726
],
[
0.75,
0.6479077935218811,
0.41840389370918274
],
[
0.25,
0.4870188236236572,
0.17581927... | {
"a": 4.893964767456055,
"b": 7.007644176483154,
"c": 8.78246021270752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Er2Au | hard_negative | false | null | 0 | 0 | -0.747351 | true | [
"metallic"
] | null |
mp-1103028 | [
"Pd",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
46,
46,
46,
46
] | 12 | 2 | [
[
0.25,
0.8609387874603271,
0.4161105453968048
],
[
0.25,
0.36093881726264954,
0.083889439702034
],
[
0.75,
0.13906119763851166,
0.5838894248008728
],
[
0.75,
0.6390612125396729,
0.9161105751991272
],
[
0.25,
0.00014905500574968755,
0.84131... | {
"a": 5.187531471252441,
"b": 8.426558494567871,
"c": 10.579394340515137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ba2Pd | hard_negative | false | null | 0 | 0.001975 | -0.364159 | true | [
"metallic"
] | null |
mp-1103038 | [
"Si",
"Ir"
] | [
14,
14,
14,
14,
77,
77,
77,
77,
77,
77,
77,
77
] | 12 | 2 | [
[
0.25,
0.7940552830696106,
0.39908888936042786
],
[
0.25,
0.294055312871933,
0.10091110318899155
],
[
0.75,
0.2059447020292282,
0.6009110808372498
],
[
0.75,
0.7059447169303894,
0.8990889191627502
],
[
0.25,
0.3397751748561859,
0.425795853... | {
"a": 3.991976022720337,
"b": 5.287679195404053,
"c": 7.683444499969482,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SiIr2 | hard_negative | false | null | 0 | 0.016088 | -0.500398 | true | [
"metallic"
] | null |
mp-1103139 | [
"Ca",
"Hg"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
80,
80,
80,
80
] | 12 | 2 | [
[
0.25,
0.5254013538360596,
0.8244954347610474
],
[
0.25,
0.025401370599865913,
0.6755045652389526
],
[
0.75,
0.47459861636161804,
0.17550455033779144
],
[
0.75,
0.9745986461639404,
0.32449546456336975
],
[
0.25,
0.6505897045135498,
0.43036... | {
"a": 5.006525993347168,
"b": 7.741462230682373,
"c": 9.742953300476074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca2Hg | hard_negative | false | null | 0 | 0 | -0.443231 | true | [
"metallic"
] | null |
mp-1103212 | [
"Rh",
"Ta"
] | [
73,
73,
73,
73,
45,
45,
45,
45,
45,
45,
45,
45
] | 12 | 2 | [
[
0.25,
0.8360563516616821,
0.8972681164741516
],
[
0.25,
0.33605635166168213,
0.6027318835258484
],
[
0.75,
0.16394364833831787,
0.10273189842700958
],
[
0.75,
0.6639436483383179,
0.3972680866718292
],
[
0.25,
0.852660059928894,
0.57375019... | {
"a": 4.014003753662109,
"b": 5.476469039916992,
"c": 8.220144271850586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TaRh2 | hard_negative | false | null | 0 | 0 | -0.607759 | true | [
"metallic"
] | null |
mp-1103225 | [
"Al",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
13,
13,
13,
13
] | 12 | 2 | [
[
0.25,
0.8052180409431458,
0.9209009408950806
],
[
0.25,
0.30521801114082336,
0.5790990591049194
],
[
0.75,
0.19478198885917664,
0.07909902930259705
],
[
0.75,
0.6947819590568542,
0.42090097069740295
],
[
0.25,
0.9761615991592407,
0.299179... | {
"a": 5.296910762786865,
"b": 6.799003601074219,
"c": 9.952004432678223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pr2Al | hard_negative | false | null | 0 | 0.019856 | -0.274225 | true | [
"metallic"
] | null |
mp-1103252 | [
"Zn",
"Pd"
] | [
30,
30,
30,
30,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
0.25,
0.3136197030544281,
0.9008626937866211
],
[
0.25,
0.8136196732521057,
0.5991373062133789
],
[
0.75,
0.6863803267478943,
0.0991373211145401
],
[
0.75,
0.1863802969455719,
0.4008626937866211
],
[
0.25,
0.8267094492912292,
0.9305088520... | {
"a": 4.16592264175415,
"b": 5.357634544372559,
"c": 7.750018119812012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZnPd2 | hard_negative | false | null | 0 | 0 | -0.462197 | true | [
"metallic"
] | null |
mp-1103391 | [
"Al",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
13,
13,
13,
13
] | 12 | 2 | [
[
0.25,
0.8092074990272522,
0.9259549379348755
],
[
0.25,
0.3092074692249298,
0.5740450620651245
],
[
0.75,
0.190792515873909,
0.0740450769662857
],
[
0.75,
0.6907925009727478,
0.4259549081325531
],
[
0.25,
0.9736049175262451,
0.29139247536... | {
"a": 5.111663818359375,
"b": 6.57490873336792,
"c": 9.48031997680664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb2Al | hard_negative | false | null | 0 | 0 | -0.343377 | true | [
"metallic"
] | null |
mp-1103395 | [
"La",
"Au"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.8508226275444031,
0.9071996808052063
],
[
0.25,
0.3508226275444031,
0.5928003191947937
],
[
0.75,
0.14917738735675812,
0.0928003117442131
],
[
0.75,
0.6491773724555969,
0.4071996808052063
],
[
0.25,
0.4999835193157196,
0.172153532... | {
"a": 5.177865028381348,
"b": 7.462441921234131,
"c": 9.488639831542969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | La2Au | hard_negative | false | null | 0 | 0 | -0.553784 | true | [
"metallic"
] | null |
mp-1103411 | [
"Dy",
"Au"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.35135072469711304,
0.41595733165740967
],
[
0.25,
0.851350724697113,
0.08404266834259033
],
[
0.75,
0.648649275302887,
0.5840426683425903
],
[
0.75,
0.14864927530288696,
0.9159573316574097
],
[
0.25,
0.9893819093704224,
0.67522078... | {
"a": 4.9509758949279785,
"b": 7.077032566070557,
"c": 8.872740745544434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy2Au | hard_negative | false | null | 0 | 0 | -0.625157 | true | [
"metallic"
] | null |
mp-1103421 | [
"Dy",
"Pt"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
78,
78,
78,
78
] | 12 | 2 | [
[
0.25,
0.14295609295368195,
0.9180469512939453
],
[
0.25,
0.6429560780525208,
0.5819530487060547
],
[
0.75,
0.8570439219474792,
0.08195306360721588
],
[
0.75,
0.35704389214515686,
0.4180469214916229
],
[
0.25,
0.008349699899554253,
0.33301... | {
"a": 4.760878086090088,
"b": 7.111311912536621,
"c": 8.76517105102539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy2Pt | hard_negative | false | null | 0 | 0 | -1.055508 | true | [
"metallic"
] | null |
mp-1103633 | [
"Sm",
"Au"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.34843799471855164,
0.4153600037097931
],
[
0.25,
0.848438024520874,
0.08463999629020691
],
[
0.75,
0.651561975479126,
0.5846400260925293
],
[
0.75,
0.15156200528144836,
0.9153599739074707
],
[
0.25,
0.9898409843444824,
0.676043987... | {
"a": 5.026163101196289,
"b": 7.269608020782471,
"c": 9.221620559692383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sm2Au | hard_negative | false | null | 0 | 0 | -0.57841 | true | [
"metallic"
] | null |
mp-1103643 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.25,
0.3326370120048523,
0.8662819862365723
],
[
0.25,
0.1673630028963089,
0.36628198623657227
],
[
0.75,
0.6673629879951477,
0.13371799886226654
],
[
0.75,
0.8326370120048523,
0.6337180137634277
],
[
0.25,
0.9402580261230469,
0.78965598... | {
"a": 3.5685949325561523,
"b": 5.766509056091309,
"c": 9.10619831085205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NiS2 | hard_negative | false | null | 0 | 0.060175 | -0.531352 | true | [
"sulfide",
"metallic"
] | null |
mp-1103645 | [
"P",
"Th"
] | [
90,
90,
90,
90,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.25,
0.7997415065765381,
0.3466532528400421
],
[
0.25,
0.2997414767742157,
0.15334674715995789
],
[
0.75,
0.2002585083246231,
0.6533467769622803
],
[
0.75,
0.7002584934234619,
0.8466532230377197
],
[
0.25,
0.41803687810897827,
0.46118319... | {
"a": 3.865023612976074,
"b": 7.246272563934326,
"c": 9.427451133728027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ThP2 | hard_negative | false | null | 0 | 0.035457 | -1.219478 | true | [
"metallic"
] | null |
mp-1105479 | [
"Dy",
"Pt"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
78,
78,
78,
78
] | 16 | 2 | [
[
0.3174665868282318,
0.6781641840934753,
0.06257455796003342
],
[
0.182533398270607,
0.17816421389579773,
0.437425434589386
],
[
0.6825333833694458,
0.32183578610420227,
0.562574565410614
],
[
0.8174666166305542,
0.8218358159065247,
0.937425434589386
],... | {
"a": 6.487135887145996,
"b": 6.99110746383667,
"c": 9.591934204101562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy3Pt | hard_negative | false | null | 0 | 0 | -0.792007 | true | [
"metallic"
] | null |
mp-1105501 | [
"Rh",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
45,
45,
45,
45
] | 16 | 2 | [
[
0.3305110037326813,
0.677793025970459,
0.0628490000963211
],
[
0.16948899626731873,
0.1777929961681366,
0.4371510148048401
],
[
0.6694890260696411,
0.3222070038318634,
0.5628489851951599
],
[
0.8305109739303589,
0.822206974029541,
0.9371510148048401
],... | {
"a": 6.255323886871338,
"b": 7.140850067138672,
"c": 9.532853126525879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy3Rh | hard_negative | false | null | 0 | 0 | -0.512207 | true | [
"metallic"
] | null |
mp-1105522 | [
"Co",
"Bi"
] | [
27,
27,
27,
27,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 16 | 2 | [
[
0.25,
0.08792299777269363,
0.47832798957824707
],
[
0.25,
0.587922990322113,
0.021671999245882034
],
[
0.75,
0.912077009677887,
0.5216720104217529
],
[
0.75,
0.41207700967788696,
0.9783279895782471
],
[
0.25,
0.4100320041179657,
0.8230410... | {
"a": 4.146519184112549,
"b": 9.180909156799316,
"c": 11.28897762298584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CoBi3 | hard_negative | false | null | 0 | 0.047422 | 0.047422 | true | [
"metallic"
] | null |
mp-1105609 | [
"Rh",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
45,
45,
45,
45
] | 16 | 2 | [
[
0.32541367411613464,
0.6736047863960266,
0.0648299902677536
],
[
0.17458632588386536,
0.1736047863960266,
0.4351700246334076
],
[
0.674586296081543,
0.3263952136039734,
0.5648300051689148
],
[
0.825413703918457,
0.8263952136039734,
0.9351699948310852
]... | {
"a": 6.3383893966674805,
"b": 7.127869606018066,
"c": 9.570029258728027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb3Rh | hard_negative | false | null | 0 | 0 | -0.50538 | true | [
"metallic"
] | null |
mp-1105615 | [
"Dy",
"Ir"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
77,
77,
77,
77
] | 16 | 2 | [
[
0.8223060369491577,
0.1748887598514557,
0.0637195035815239
],
[
0.6776939630508423,
0.6748887896537781,
0.4362804889678955
],
[
0.17769399285316467,
0.8251112103462219,
0.5637195110321045
],
[
0.3223060071468353,
0.3251112401485443,
0.9362804889678955
... | {
"a": 6.412380218505859,
"b": 7.195118427276611,
"c": 9.211182594299316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy3Ir | hard_negative | false | null | 0 | 0 | -0.574646 | true | [
"metallic"
] | null |
mp-1105633 | [
"Ni",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
28,
28,
28,
28
] | 16 | 2 | [
[
0.3197774887084961,
0.6704214811325073,
0.06850899010896683
],
[
0.1802224963903427,
0.1704215109348297,
0.43149101734161377
],
[
0.6802225112915039,
0.3295784890651703,
0.5685089826583862
],
[
0.8197774887084961,
0.8295785188674927,
0.9314910173416138
... | {
"a": 6.328178882598877,
"b": 6.8725972175598145,
"c": 9.813029289245605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y3Ni | hard_negative | false | null | 0 | 0 | -0.20737 | true | [
"metallic"
] | null |
mp-1105669 | [
"Zn",
"Nd"
] | [
60,
60,
60,
60,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 16 | 2 | [
[
0.75,
0.28167709708213806,
0.1554230898618698
],
[
0.75,
0.7816771268844604,
0.3445769250392914
],
[
0.25,
0.7183228731155396,
0.844576895236969
],
[
0.25,
0.21832288801670074,
0.655423104763031
],
[
0.75,
0.5342084169387817,
0.6080641150... | {
"a": 4.495361804962158,
"b": 6.727095127105713,
"c": 10.19690227508545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NdZn3 | hard_negative | false | null | 0 | 0 | -0.345958 | true | [
"metallic"
] | null |
mp-1105699 | [
"O",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.25,
0.81489098072052,
0.5124199986457825
],
[
0.25,
0.3148910105228424,
0.9875800013542175
],
[
0.75,
0.1851090043783188,
0.48758000135421753
],
[
0.75,
0.68510901927948,
0.012419999577105045
],
[
0.25,
0.9919130206108093,
0.18697400391... | {
"a": 3.187467098236084,
"b": 8.545136451721191,
"c": 8.887958526611328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | In2O3 | general_inorganic | false | null | 0.2217 | 0.246178 | -1.747889 | false | [
"oxide"
] | null |
mp-1105741 | [
"Ru",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
44,
44,
44,
44
] | 16 | 2 | [
[
0.32615926861763,
0.6733673214912415,
0.06939928978681564
],
[
0.1738407462835312,
0.17336732149124146,
0.43060070276260376
],
[
0.6738407611846924,
0.32663267850875854,
0.5693992972373962
],
[
0.8261592388153076,
0.8266326785087585,
0.9306007027626038
... | {
"a": 6.557598114013672,
"b": 7.412786960601807,
"c": 9.920113563537598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pr3Ru | hard_negative | false | null | 0 | 0.006459 | -0.163931 | true | [
"metallic"
] | null |
mp-1105761 | [
"Ca",
"Hg"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
80,
80,
80,
80
] | 16 | 2 | [
[
0.33832600712776184,
0.6794329881668091,
0.05970599874854088
],
[
0.16167399287223816,
0.17943300306797028,
0.4402939975261688
],
[
0.6616740226745605,
0.3205670118331909,
0.5597059726715088
],
[
0.8383259773254395,
0.8205670118331909,
0.9402940273284912... | {
"a": 6.948293209075928,
"b": 7.970643997192383,
"c": 10.291766166687012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca3Hg | hard_negative | false | null | 0 | 0.002973 | -0.32945 | true | [
"metallic"
] | null |
mp-1105836 | [
"S",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.5450379848480225,
0.39671599864959717,
0.75
],
[
0.45496198534965515,
0.6032840013504028,
0.25
],
[
0.045037999749183655,
0.10328400135040283,
0.25
],
[
0.9549620151519775,
0.8967159986495972,
0.75
],
[
0,
0.5,
0
],
[
0,
0.5... | {
"a": 6.196300029754639,
"b": 6.7485527992248535,
"c": 9.559260368347168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sc2S3 | general_inorganic | false | null | 1.3929 | 0.093005 | -2.078629 | false | [
"sulfide"
] | null |
mp-1105841 | [
"Ru",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
44,
44,
44,
44
] | 16 | 2 | [
[
0.3292084038257599,
0.6754635572433472,
0.06508772820234299
],
[
0.1707916110754013,
0.17546354234218597,
0.4349122643470764
],
[
0.6707916259765625,
0.3245364725589752,
0.5650877356529236
],
[
0.8292083740234375,
0.8245364427566528,
0.9349122643470764
... | {
"a": 6.320361137390137,
"b": 7.268942832946777,
"c": 9.13138484954834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy3Ru | hard_negative | false | null | 0 | 0 | -0.315162 | true | [
"metallic"
] | null |
mp-1105844 | [
"Sr",
"Hg"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
80,
80,
80,
80
] | 16 | 2 | [
[
0.33820199966430664,
0.6725132465362549,
0.06549365073442459
],
[
0.16179800033569336,
0.17251324653625488,
0.434506356716156
],
[
0.6617980003356934,
0.3274867534637451,
0.565493643283844
],
[
0.8382019996643066,
0.8274867534637451,
0.934506356716156
... | {
"a": 7.4969377517700195,
"b": 8.729479789733887,
"c": 10.782425880432129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr3Hg | hard_negative | false | null | 0 | 0.003596 | -0.272895 | true | [
"metallic"
] | null |
mp-1105907 | [
"Ni",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28
] | 16 | 2 | [
[
0.3207330107688904,
0.6785010099411011,
0.06549999862909317
],
[
0.1792670041322708,
0.17850099503993988,
0.4345000088214874
],
[
0.6792669892311096,
0.3214989900588989,
0.565500020980835
],
[
0.8207330107688904,
0.8214989900588989,
0.934499979019165
]... | {
"a": 6.271036148071289,
"b": 6.75425910949707,
"c": 9.455785751342773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Er3Ni | hard_negative | false | null | 0 | 0 | -0.265576 | true | [
"metallic"
] | null |
mp-1105945 | [
"Ni",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
28,
28,
28,
28
] | 16 | 2 | [
[
0.32197460532188416,
0.6742957234382629,
0.5674132704734802
],
[
0.17802539467811584,
0.17429572343826294,
0.9325867295265198
],
[
0.6780254244804382,
0.32570427656173706,
0.06741329282522202
],
[
0.8219745755195618,
0.8257042765617371,
0.432586699724197... | {
"a": 6.456809997558594,
"b": 6.905294895172119,
"c": 9.834951400756836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sm3Ni | hard_negative | false | null | 0 | 0 | -0.193658 | true | [
"metallic"
] | null |
mp-1105958 | [
"Co",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
27,
27,
27,
27
] | 16 | 2 | [
[
0.3207522928714752,
0.6743349432945251,
0.0674586296081543
],
[
0.17924770712852478,
0.17433494329452515,
0.4325413703918457
],
[
0.6792476773262024,
0.32566505670547485,
0.5674586296081543
],
[
0.8207523226737976,
0.8256650567054749,
0.9325413703918457
... | {
"a": 6.10905647277832,
"b": 6.778145790100098,
"c": 9.118180274963379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Yb3Co | hard_negative | false | null | 0 | 0 | -0.149422 | true | [
"metallic"
] | null |
mp-1105966 | [
"Te",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
0.25,
0.1879034787416458,
0.48415663838386536
],
[
0.25,
0.312096506357193,
0.9841566681861877
],
[
0.75,
0.8120965361595154,
0.5158433318138123
],
[
0.75,
0.6879034638404846,
0.015843359753489494
],
[
0.25,
0.0008916999795474112,
0.80511... | {
"a": 4.341851234436035,
"b": 11.945966720581055,
"c": 12.071971893310547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Gd2Te3 | hard_negative | false | null | 0.0565 | 0 | -1.633017 | false | null | null |
mp-1105994 | [
"Se",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.25,
0.4764476716518402,
0.1844472587108612
],
[
0.25,
0.9764477014541626,
0.3155527412891388
],
[
0.75,
0.5235522985458374,
0.8155527114868164
],
[
0.75,
0.023552320897579193,
0.6844472885131836
],
[
0.75,
0.6973094940185547,
0.48349443... | {
"a": 4.053831577301025,
"b": 11.326282501220703,
"c": 11.540144920349121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Th2Se3 | hard_negative | false | null | 0 | 0 | -1.962004 | true | [
"metallic"
] | null |
mp-1106 | [
"Si",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
14,
14,
14,
14
] | 12 | 2 | [
[
0.75,
0.9818556308746338,
0.8255153298377991
],
[
0.25,
0.01814435049891472,
0.17448468506336212
],
[
0.75,
0.4818556606769562,
0.6744846701622009
],
[
0.25,
0.5181443691253662,
0.3255153298377991
],
[
0.25,
0.6514308452606201,
0.92167693... | {
"a": 5.152551651000977,
"b": 8.107492446899414,
"c": 9.594017028808594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr2Si | general_inorganic | false | null | 0.3434 | 0 | -0.433073 | false | null | null |
mp-1106011 | [
"Co",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
27,
27,
27,
27
] | 16 | 2 | [
[
0.35588541626930237,
0.5523936152458191,
0.25
],
[
0.14411458373069763,
0.0523936003446579,
0.25
],
[
0.64411461353302,
0.4476064145565033,
0.75
],
[
0.85588538646698,
0.9476063847541809,
0.75
],
[
0.8212499618530273,
0.662291407585144,
0... | {
"a": 6.502840042114258,
"b": 7.025984764099121,
"c": 9.890191078186035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nd3Co | hard_negative | false | null | 0 | 0.025889 | 0.018479 | true | [
"metallic"
] | null |
mp-1106033 | [
"Ce",
"Ir"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
77,
77,
77,
77
] | 16 | 2 | [
[
0.34715700149536133,
0.6710159778594971,
0.05699099972844124
],
[
0.15284299850463867,
0.17101599276065826,
0.44300898909568787
],
[
0.6528429985046387,
0.32898399233818054,
0.5569909811019897
],
[
0.8471570014953613,
0.8289840221405029,
0.94300901889801... | {
"a": 6.1685028076171875,
"b": 7.080269813537598,
"c": 9.809988975524902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ce3Ir | hard_negative | false | null | 0 | 0.033641 | -0.405546 | true | [
"metallic"
] | null |
mp-1106061 | [
"Ca",
"Pd"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
46,
46,
46,
46
] | 16 | 2 | [
[
0.3359675407409668,
0.6696252822875977,
0.06631708145141602
],
[
0.1640324741601944,
0.16962531208992004,
0.433682918548584
],
[
0.6640324592590332,
0.33037468791007996,
0.566317081451416
],
[
0.8359675407409668,
0.8303747177124023,
0.933682918548584
]... | {
"a": 6.653892517089844,
"b": 7.796249866485596,
"c": 9.717963218688965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca3Pd | hard_negative | false | null | 0 | 0.002754 | -0.415276 | true | [
"metallic"
] | null |
mp-1106110 | [
"S",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.25,
0.7701169848442078,
0.45783498883247375
],
[
0.25,
0.27011701464653015,
0.04216499999165535
],
[
0.75,
0.22988300025463104,
0.5421649813652039
],
[
0.75,
0.7298830151557922,
0.9578350186347961
],
[
0.25,
0.14091099798679352,
0.79396... | {
"a": 4.082932949066162,
"b": 7.405821800231934,
"c": 15.264762878417969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Eu2S3 | hard_negative | false | null | 0 | 0.098328 | -1.899906 | true | [
"sulfide",
"metallic"
] | null |
mp-1106122 | [
"Ni",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
28,
28,
28,
28
] | 16 | 2 | [
[
0.323521226644516,
0.6711865663528442,
0.06712809205055237
],
[
0.17647875845432281,
0.17118655145168304,
0.43287190794944763
],
[
0.6764787435531616,
0.32881346344947815,
0.56712806224823
],
[
0.8235212564468384,
0.8288134336471558,
0.93287193775177
]... | {
"a": 6.615126132965088,
"b": 7.0414862632751465,
"c": 10.071815490722656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pr3Ni | hard_negative | false | null | 0 | 0 | -0.143953 | true | [
"metallic"
] | null |
mp-1106170 | [
"Gd",
"Pt"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
78,
78,
78,
78
] | 16 | 2 | [
[
0.3249630033969879,
0.6795600056648254,
0.0601079985499382
],
[
0.17503699660301208,
0.17956000566482544,
0.4398919939994812
],
[
0.6750370264053345,
0.32043999433517456,
0.5601080060005188
],
[
0.8249629735946655,
0.8204399943351746,
0.9398919939994812
... | {
"a": 6.537278175354004,
"b": 7.180226802825928,
"c": 9.764927864074707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Gd3Pt | hard_negative | false | null | 0 | 0 | -0.677292 | true | [
"metallic"
] | null |
mp-1106231 | [
"Zn",
"Sm"
] | [
62,
62,
62,
62,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 16 | 2 | [
[
0.25,
0.7824059128761292,
0.1578778326511383
],
[
0.25,
0.28240594267845154,
0.3421221673488617
],
[
0.75,
0.21759405732154846,
0.8421221375465393
],
[
0.75,
0.7175940871238708,
0.6578778624534607
],
[
0.25,
0.03401907905936241,
0.6055525... | {
"a": 4.436913013458252,
"b": 6.702325344085693,
"c": 10.08681583404541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SmZn3 | hard_negative | false | null | 0 | 0 | -0.357556 | true | [
"metallic"
] | null |
mp-1106276 | [
"Tb",
"Ir"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
77,
77,
77,
77
] | 16 | 2 | [
[
0.32394272089004517,
0.6744288206100464,
0.06452426314353943
],
[
0.17605726420879364,
0.1744288206100464,
0.43547573685646057
],
[
0.6760572791099548,
0.3255711793899536,
0.564524233341217
],
[
0.8239427208900452,
0.8255711793899536,
0.935475766658783
... | {
"a": 6.404240608215332,
"b": 7.221627235412598,
"c": 9.347543716430664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb3Ir | hard_negative | false | null | 0 | 0 | -0.563043 | true | [
"metallic"
] | null |
mp-1106290 | [
"S",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.25,
0.18720056116580963,
0.48996707797050476
],
[
0.25,
0.31279945373535156,
0.9899671077728271
],
[
0.75,
0.8127994537353516,
0.5100328922271729
],
[
0.75,
0.6872005462646484,
0.01003290992230177
],
[
0.75,
0.49569082260131836,
0.69201... | {
"a": 3.813542604446411,
"b": 10.4091796875,
"c": 10.503046035766602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Er2S3 | general_inorganic | false | null | 0.6267 | 0.014341 | -2.351849 | false | [
"sulfide"
] | null |
mp-1106300 | [
"Ru",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
44,
44,
44,
44
] | 16 | 2 | [
[
0.32630985975265503,
0.6739721298217773,
0.06872186809778214
],
[
0.17369014024734497,
0.17397212982177734,
0.43127813935279846
],
[
0.673690140247345,
0.32602787017822266,
0.5687218904495239
],
[
0.826309859752655,
0.8260278701782227,
0.9312781095504761... | {
"a": 6.520285606384277,
"b": 7.384422779083252,
"c": 9.76339054107666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nd3Ru | hard_negative | false | null | 0 | 0.003432 | -0.203934 | true | [
"metallic"
] | null |
mp-1106376 | [
"Te",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
0.75,
0.1878732442855835,
0.9835002422332764
],
[
0.75,
0.3121267557144165,
0.48350027203559875
],
[
0.25,
0.8121267557144165,
0.01649973914027214
],
[
0.25,
0.6878732442855835,
0.5164997577667236
],
[
0.25,
0.501695990562439,
0.195840269... | {
"a": 4.378482818603516,
"b": 12.00026798248291,
"c": 12.210115432739258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sm2Te3 | general_inorganic | false | null | 0.5334 | 0 | -1.700671 | false | null | null |
mp-1106395 | [
"Pr",
"Ir"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
77,
77,
77,
77
] | 16 | 2 | [
[
0.3239026963710785,
0.6681796908378601,
0.06664115190505981
],
[
0.17609728872776031,
0.1681797057390213,
0.4333588480949402
],
[
0.6760972738265991,
0.3318203091621399,
0.5666411519050598
],
[
0.8239027261734009,
0.8318203091621399,
0.9333588480949402
... | {
"a": 6.633488655090332,
"b": 7.401073932647705,
"c": 10.020816802978516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pr3Ir | hard_negative | false | null | 0 | 0.003331 | -0.475658 | true | [
"metallic"
] | null |
mp-1118 | [
"Si",
"Ni"
] | [
14,
14,
14,
14,
28,
28,
28,
28,
28,
28,
28,
28
] | 12 | 2 | [
[
0.25,
0.2907978594303131,
0.6133435368537903
],
[
0.75,
0.7092021107673645,
0.3866564631462097
],
[
0.25,
0.7907978892326355,
0.8866564631462097
],
[
0.75,
0.2092021405696869,
0.11334353685379028
],
[
0.25,
0.4578796327114105,
0.292750120... | {
"a": 3.697326898574829,
"b": 4.928737640380859,
"c": 7.002068996429443,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SiNi2 | hard_negative | false | null | 0 | 0 | -0.523961 | true | [
"metallic"
] | null |
mp-1120782 | [
"V",
"Bi"
] | [
23,
23,
23,
23,
83,
83,
83,
83
] | 8 | 2 | [
[
0.25,
0.8540220260620117,
0.9988430142402649
],
[
0.75,
0.14597800374031067,
0.0011569999624043703
],
[
0.75,
0.35402199625968933,
0.5011569857597351
],
[
0.25,
0.6459779739379883,
0.4988430142402649
],
[
0.25,
0.42162901163101196,
0.8125... | {
"a": 3.491399049758911,
"b": 6.683973789215088,
"c": 7.300478935241699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | VBi | hard_negative | false | null | 0 | 0.31773 | 0.31773 | true | [
"metallic"
] | null |
mp-1120797 | [
"V",
"Bi"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
0.6233019828796387,
0.75,
0.2348099946975708
],
[
0.12330199778079987,
0.25,
0.2651900053024292
],
[
0.37669798731803894,
0.25,
0.7651900053024292
],
[
0.8766980171203613,
0.75,
0.7348099946975708
],
[
0.2189989984035492,
0.75,
0.25172001... | {
"a": 7.265573024749756,
"b": 8.322522163391113,
"c": 10.45895767211914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | V5Bi3 | hard_negative | false | null | 0 | 0.322678 | 0.322678 | true | [
"metallic"
] | null |
mp-11230 | [
"Al",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
13,
13,
13,
13
] | 12 | 2 | [
[
0.75,
0.6869688630104065,
0.42719998955726624
],
[
0.25,
0.3130311369895935,
0.5727999806404114
],
[
0.75,
0.1869688630104065,
0.07280000299215317
],
[
0.25,
0.8130311369895935,
0.9272000193595886
],
[
0.75,
0.5274125337600708,
0.79249614... | {
"a": 5.1128129959106445,
"b": 6.60922908782959,
"c": 9.490263938903809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y2Al | hard_negative | false | null | 0 | 0 | -0.336266 | true | [
"metallic"
] | null |
mp-1125 | [
"Li",
"S"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
16,
16,
16,
16
] | 12 | 2 | [
[
0.25,
0.8581047058105469,
0.07146094739437103
],
[
0.75,
0.14189530909061432,
0.9285390377044678
],
[
0.25,
0.3581046760082245,
0.4285390377044678
],
[
0.75,
0.6418952941894531,
0.5714609622955322
],
[
0.75,
0.02095640078186989,
0.3336262... | {
"a": 3.7911205291748047,
"b": 6.266202926635742,
"c": 7.193670272827148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Li2S | electrolyte_relevant | true | 8 | 3.8954 | 0.061509 | -1.441944 | false | [
"li",
"sulfide",
"electrolyte_candidate"
] | null |
mp-11250 | [
"Mg",
"Au"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.45884403586387634,
0.19442462921142578
],
[
0.75,
0.5411559343338013,
0.8055753707885742
],
[
0.25,
0.9588440656661987,
0.3055753707885742
],
[
0.75,
0.04115594923496246,
0.6944246292114258
],
[
0.75,
0.6656296253204346,
0.4399831... | {
"a": 4.337624549865723,
"b": 6.198232173919678,
"c": 8.49967098236084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mg2Au | hard_negative | false | null | 0 | 0 | -0.481427 | true | [
"metallic"
] | null |
mp-1128 | [
"Si",
"Ir"
] | [
14,
14,
14,
14,
77,
77,
77,
77
] | 8 | 2 | [
[
0.25,
0.6820325255393982,
0.06200098991394043
],
[
0.75,
0.3179675042629242,
0.9379990100860596
],
[
0.25,
0.1820324957370758,
0.43799901008605957
],
[
0.75,
0.8179674744606018,
0.5620009899139404
],
[
0.25,
0.5012208223342896,
0.70559656... | {
"a": 3.235413074493408,
"b": 5.5568132400512695,
"c": 6.304283618927002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SiIr | hard_negative | false | null | 0 | 0 | -0.741124 | true | [
"metallic"
] | null |
mp-11347 | [
"F",
"Tb"
] | [
65,
65,
65,
65,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.9343032240867615,
0.6303723454475403,
0.75
],
[
0.43430325388908386,
0.8696276545524597,
0.25
],
[
0.5656967759132385,
0.13037236034870148,
0.75
],
[
0.06569675356149673,
0.3696276545524597,
0.25
],
[
0.38488808274269104,
0.1658507138490677... | {
"a": 4.341915130615234,
"b": 6.442544937133789,
"c": 6.869297504425049,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TbF3 | general_inorganic | false | null | 7.7552 | 0 | -4.502743 | false | [
"halide"
] | null |
mp-11428 | [
"Gd",
"Pt"
] | [
64,
64,
64,
64,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.14009322226047516,
0.6822968125343323
],
[
0.75,
0.859906792640686,
0.3177032172679901
],
[
0.75,
0.640093207359314,
0.8177031874656677
],
[
0.25,
0.35990679264068604,
0.18229679763317108
],
[
0.25,
0.6541901230812073,
0.544476091... | {
"a": 4.489892959594727,
"b": 5.61263370513916,
"c": 7.1828436851501465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GdPt | hard_negative | false | null | 0 | 0 | -1.229529 | true | [
"metallic"
] | null |
mp-11437 | [
"Rh",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45
] | 16 | 2 | [
[
0.6744183301925659,
0.17460547387599945,
0.06359580904245377
],
[
0.1744183450937271,
0.32539454102516174,
0.9364041686058044
],
[
0.8255816698074341,
0.6746054887771606,
0.43640419840812683
],
[
0.3255816400051117,
0.8253945112228394,
0.5635958313941956... | {
"a": 6.229652404785156,
"b": 7.0609893798828125,
"c": 9.345043182373047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Er3Rh | hard_negative | false | null | 0 | 0 | -0.54813 | true | [
"metallic"
] | null |
mp-11525 | [
"Ni",
"Tm"
] | [
69,
69,
69,
69,
28,
28,
28,
28
] | 8 | 2 | [
[
0.25,
0.1323128044605255,
0.18011848628520966
],
[
0.75,
0.8676871657371521,
0.8198814988136292
],
[
0.75,
0.6323128342628479,
0.31988149881362915
],
[
0.25,
0.3676871955394745,
0.6801185011863708
],
[
0.25,
0.6239868998527527,
0.03507211... | {
"a": 4.043215751647949,
"b": 5.341966152191162,
"c": 6.964148998260498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TmNi | hard_negative | false | null | 0 | 0 | -0.497907 | true | [
"metallic"
] | null |
mp-11550 | [
"Sc",
"Pt"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
78,
78,
78,
78
] | 12 | 2 | [
[
0.25,
0.9873486757278442,
0.3270207345485687
],
[
0.75,
0.012651310302317142,
0.6729792952537537
],
[
0.25,
0.48734867572784424,
0.17297926545143127
],
[
0.75,
0.5126513242721558,
0.8270207047462463
],
[
0.75,
0.6484023332595825,
0.423558... | {
"a": 4.4926886558532715,
"b": 6.609115123748779,
"c": 8.24699878692627,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sc2Pt | hard_negative | false | null | 0 | 0 | -0.976599 | true | [
"metallic"
] | null |
mp-11551 | [
"Tb",
"Pt"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
78,
78,
78,
78
] | 12 | 2 | [
[
0.75,
0.6427241563796997,
0.9170374870300293
],
[
0.25,
0.3572758138179779,
0.08296248316764832
],
[
0.75,
0.1427241861820221,
0.5829625129699707
],
[
0.25,
0.8572758436203003,
0.4170375168323517
],
[
0.75,
0.5076274275779724,
0.333240002... | {
"a": 4.782093048095703,
"b": 7.146422863006592,
"c": 8.811960220336914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb2Pt | hard_negative | false | null | 0 | 0 | -1.039773 | true | [
"metallic"
] | null |
mp-1172826 | [
"Zr",
"Au"
] | [
40,
40,
40,
40,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 20 | 2 | [
[
0.75,
0.23300400376319885,
0.3833180069923401
],
[
0.25,
0.26699599623680115,
0.8833180069923401
],
[
0.75,
0.7330039739608765,
0.11668200045824051
],
[
0.25,
0.7669960260391235,
0.6166819930076599
],
[
0.25,
0.8654919862747192,
0.2267509... | {
"a": 5.052313804626465,
"b": 5.2982659339904785,
"c": 15.005513191223145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZrAu4 | hard_negative | false | null | 0 | 0.192879 | -0.283001 | true | [
"metallic"
] | null |
mp-1176437 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0.11559222638607025,
0.511447548866272,
0.25
],
[
0.2043571025133133,
0.8217647075653076,
0.9438821077346802
],
[
0.2043571025133133,
0.8217647075... | {
"a": 4.993409633636475,
"b": 5.486412525177002,
"c": 7.293259143829346,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MnF3 | hard_negative | false | null | 0 | 0.001893 | -2.762938 | true | [
"halide",
"metallic"
] | null |
mp-1178770 | [
"O",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.25,
0.6833620071411133,
0.3016720116138458
],
[
0.25,
0.18336200714111328,
0.19832800328731537
],
[
0.75,
0.3166379928588867,
0.6983280181884766
],
[
0.75,
0.8166379928588867,
0.8016719818115234
],
[
0.25,
0.2586289942264557,
0.94872897... | {
"a": 3.343712091445923,
"b": 6.0298027992248535,
"c": 13.03388500213623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y2O3 | general_inorganic | false | null | 3.0358 | 0.12308 | -3.830791 | false | [
"oxide"
] | null |
mp-1178792 | [
"Y",
"Bi"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
0.3077870011329651,
0.05962400138378143,
0.5659689903259277
],
[
0.1922129988670349,
0.44037601351737976,
0.06596899777650833
],
[
0.6922129988670349,
0.5596240162849426,
0.43403100967407227
],
[
0.8077870011329651,
0.9403759837150574,
0.9340310096740723... | {
"a": 8.33149242401123,
"b": 9.558774948120117,
"c": 12.093114852905273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y5Bi3 | hard_negative | false | null | 0 | 0.007485 | -0.833644 | true | [
"metallic"
] | null |
mp-1178889 | [
"Mo",
"U"
] | [
92,
92,
92,
92,
42,
42,
42,
42
] | 8 | 2 | [
[
0.5768979787826538,
0.75,
0.34150099754333496
],
[
0.0768980011343956,
0.25,
0.15849900245666504
],
[
0.4231019914150238,
0.25,
0.658499002456665
],
[
0.9231020212173462,
0.75,
0.841500997543335
],
[
0.6043949723243713,
0.25,
0.9029510021... | {
"a": 3.020080089569092,
"b": 5.151433944702148,
"c": 9.987560272216797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | UMo | hard_negative | false | null | 0 | 0.372216 | 0.372216 | true | [
"metallic"
] | null |
mp-1179114 | [
"O",
"Sc"
] | [
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.3947350084781647,
0.34012898802757263
],
[
0.25,
0.10526499897241592,
0.840129017829895
],
[
0.75,
0.6052650213241577,
0.659870982170105
],
[
0.75,
0.8947349786758423,
0.15987099707126617
],
[
0.25,
0.8094949722290039,
0.715456008... | {
"a": 3.2468369007110596,
"b": 5.2822771072387695,
"c": 10.29427719116211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ScO2 | general_inorganic | false | null | 0.5864 | 0.272273 | -3.035004 | false | [
"oxide"
] | null |
mp-1179486 | [
"P",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
0.8833630084991455,
0.25,
0.7183459997177124
],
[
0.8258219957351685,
0.9840220212936401,
0.11836200207471848
],
[
0.12889499962329865,
0.25,
0.15363800525665283
],
[
0.11663699895143509,
0.75,
0.2816540002822876
],
[
0.37110498547554016,
0.2... | {
"a": 4.982301235198975,
"b": 9.700224876403809,
"c": 10.264998435974121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ti5P3 | hard_negative | false | null | 0 | 0.382908 | -0.829525 | true | [
"metallic"
] | null |
mp-1179704 | [
"Se",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.25,
0.8935859799385071,
0.7370520234107971
],
[
0.25,
0.39358600974082947,
0.7629479765892029
],
[
0.75,
0.10641399770975113,
0.26294800639152527
],
[
0.75,
0.6064140200614929,
0.23705199360847473
],
[
0.25,
0.6542770266532898,
0.614845... | {
"a": 3.96423602104187,
"b": 13.050214767456055,
"c": 14.310916900634766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sb2Se3 | general_inorganic | false | null | 0.4903 | 0.075183 | -0.209312 | false | null | null |
mp-1180365 | [
"Mg",
"Cr"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
24,
24,
24,
24
] | 16 | 2 | [
[
0.75,
0.26239699125289917,
0.2979300022125244
],
[
0.75,
0.23760299384593964,
0.7979300022125244
],
[
0.25,
0.7376030087471008,
0.7020699977874756
],
[
0.25,
0.7623969912528992,
0.20206999778747559
],
[
0.75,
0.950223982334137,
0.09029000... | {
"a": 4.885839939117432,
"b": 8.286401748657227,
"c": 8.760135650634766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mg3Cr | hard_negative | false | null | 0 | 0.362506 | 0.362506 | true | [
"metallic"
] | null |
mp-1180473 | [
"N",
"O"
] | [
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.21001499891281128,
0.8725990056991577
],
[
0.25,
0.2899850010871887,
0.3725990056991577
],
[
0.75,
0.7899850010871887,
0.12740099430084229
],
[
0.75,
0.7100149989128113,
0.6274009943008423
],
[
0.25,
0.5011399984359741,
0.36282899... | {
"a": 4.372666835784912,
"b": 5.400115966796875,
"c": 6.627294063568115,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | N2O | general_inorganic | false | null | 4.7431 | 0.256829 | -0.086014 | false | [
"oxide"
] | null |
mp-1181724 | [
"O",
"Cl"
] | [
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.25,
0.30604299902915955,
0.9218810200691223
],
[
0.25,
0.19395700097084045,
0.4218809902667999
],
[
0.75,
0.6939569711685181,
0.07811900228261948
],
[
0.75,
0.8060430288314819,
0.5781189799308777
],
[
0.25,
0.4361959993839264,
0.7947959... | {
"a": 5.485078811645508,
"b": 7.167725086212158,
"c": 8.763238906860352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ClO5 | hard_negative | false | null | 0 | 0.451603 | 0.224663 | true | [
"oxide",
"halide",
"metallic"
] | null |
mp-1181747 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.75,
0.5228875279426575,
0.6396549940109253
],
[
0.75,
0.9771124720573425,
0.1396549940109253
],
[
0.25,
0.4771125018596649,
0.3603450059890747
],
[
0.25,
0.022887500002980232,
0.8603450059890747
],
[
0.75,
0.2586604952812195,
0.28435701... | {
"a": 3.0093600749969482,
"b": 4.764427185058594,
"c": 9.279447555541992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CrO2 | general_inorganic | false | null | 0.9693 | 0.056548 | -1.991153 | false | [
"oxide"
] | null |
mp-1181926 | [
"H",
"Ca"
] | [
20,
20,
20,
20,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0.25,
0.7484599947929382,
0.4106900095939636
],
[
0.25,
0.24845999479293823,
0.08930999785661697
],
[
0.75,
0.25154000520706177,
0.5893099904060364
],
[
0.75,
0.7515400052070618,
0.9106900095939636
],
[
0.25,
0.7600569725036621,
0.0807579... | {
"a": 3.7875020503997803,
"b": 5.360712051391602,
"c": 6.683019161224365,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CaH2 | general_inorganic | false | null | 0.7047 | 0.055502 | -0.611379 | false | null | null |
mp-1182 | [
"Si",
"Dy"
] | [
66,
66,
66,
66,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.3850211501121521,
0.6792307496070862
],
[
0.75,
0.6149788498878479,
0.3207692503929138
],
[
0.75,
0.8850211501121521,
0.8207692503929138
],
[
0.25,
0.1149788498878479,
0.17923074960708618
],
[
0.25,
0.8718680739402771,
0.537717401... | {
"a": 3.822859287261963,
"b": 5.6887969970703125,
"c": 7.895856857299805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | DySi | hard_negative | false | null | 0 | 0 | -0.901627 | true | [
"metallic"
] | null |
mp-1182238 | [
"O",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.75,
0.8884260058403015,
0.11243300139904022
],
[
0.25,
0.6115739941596985,
0.6124330163002014
],
[
0.25,
0.11157400161027908,
0.8875669836997986
],
[
0.75,
0.3884260058403015,
0.38756701350212097
],
[
0.75,
0.9428150057792664,
0.6381059... | {
"a": 5.825255870819092,
"b": 7.683603763580322,
"c": 9.521965980529785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BaO2 | general_inorganic | false | null | 0.2728 | 0.418397 | -1.751795 | false | [
"oxide"
] | null |
mp-1182716 | [
"O",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.25,
0.9242680072784424,
0.11240100115537643
],
[
0.25,
0.4242680072784424,
0.38759899139404297
],
[
0.75,
0.07573200017213821,
0.887598991394043
],
[
0.75,
0.5757319927215576,
0.612401008605957
],
[
0.25,
0.917788028717041,
0.6126530170... | {
"a": 3.491792917251587,
"b": 10.134374618530273,
"c": 12.281562805175781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Eu3O4 | hard_negative | false | null | 0 | 0.134161 | -3.219083 | true | [
"oxide",
"metallic"
] | null |
mp-11840 | [
"Ag",
"Ba"
] | [
56,
56,
56,
56,
47,
47,
47,
47
] | 8 | 2 | [
[
0.25,
0.13011246919631958,
0.18113546073436737
],
[
0.75,
0.8698875308036804,
0.8188645243644714
],
[
0.75,
0.6301124691963196,
0.3188645541667938
],
[
0.25,
0.3698875308036804,
0.6811354756355286
],
[
0.25,
0.6118394136428833,
0.03318149... | {
"a": 4.991783142089844,
"b": 6.671165466308594,
"c": 8.757283210754395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BaAg | hard_negative | false | null | 0 | 0 | -0.275996 | true | [
"metallic"
] | null |
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