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-16610 | [
"Ge",
"Os"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 40 | 2 | [
[
0.5988708734512329,
0.10402393341064453,
0.36777278780937195
],
[
0.09887087345123291,
0.39597606658935547,
0.13222719728946686
],
[
0.9011291265487671,
0.10402393341064453,
0.6322271823883057
],
[
0.4011291265487671,
0.39597606658935547,
0.8677728176116... | {
"a": 5.776541709899902,
"b": 9.261059761047363,
"c": 11.544997215270996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Ge3Os2 | general_inorganic | false | null | 1.0843 | 0 | -0.084102 | false | null | null |
mp-1666 | [
"S",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
0.7678462862968445,
0.02018159069120884,
0.1460074633359909
],
[
0.2678462564945221,
0.9798184037208557,
0.3539925515651703
],
[
0.7321537137031555,
0.5201815962791443,
0.3539925515651703
],
[
0.2321537435054779,
0.4798184037208557,
0.1460074633359909
... | {
"a": 7.646692752838135,
"b": 7.683858394622803,
"c": 10.226181030273438,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Th2S5 | general_inorganic | false | null | 1.7513 | 0 | -1.989385 | false | [
"sulfide"
] | null |
mp-1716 | [
"O",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.7496689558029175,
0.030731569975614548,
0.1064600795507431
],
[
0.7496689558029175,
0.46926844120025635,
0.8935399055480957
],
[
0.7503310441970825,
0.5307315587997437,
0.3935399055480957
],
[
0.7503310441970825,
0.9692684412002563,
0.6064600944519043
... | {
"a": 5.188394069671631,
"b": 5.390354633331299,
"c": 7.2739434242248535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Rh2O3 | general_inorganic | false | null | 0.5597 | 0.025638 | -1.071421 | false | [
"oxide"
] | null |
mp-17173 | [
"S",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.7512951493263245,
0.03240269050002098,
0.3935730457305908
],
[
0.7512951493263245,
0.4675973057746887,
0.6064269542694092
],
[
0.7487048506736755,
0.5324026942253113,
0.10642696171998978
],
[
0.7487048506736755,
0.9675973057746887,
0.8935730457305908
... | {
"a": 6.006825923919678,
"b": 6.162103176116943,
"c": 8.510384559631348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Rh2S3 | general_inorganic | false | null | 0.1918 | 0.001157 | -0.610465 | false | [
"sulfide"
] | null |
mp-1938 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.2521519958972931,
0.030513999983668327,
0.39039498567581177
],
[
0.2521519958972931,
0.4694859981536865,
0.6096050143241882
],
[
0.2478480041027069,
0.5305140018463135,
0.10960499942302704
],
[
0.2478480041027069,
0.9694859981536865,
0.8903949856758118... | {
"a": 4.846932888031006,
"b": 4.985404014587402,
"c": 7.089941024780273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Al2O3 | general_inorganic | false | null | 5.3132 | 0.093356 | -3.333195 | false | [
"oxide"
] | null |
mp-2034 | [
"C",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
6,
6,
6,
6
] | 12 | 2 | [
[
0.2448049932718277,
0.08118700236082077,
0.12358000129461288
],
[
0.7448049783706665,
0.9188129901885986,
0.3764199912548065
],
[
0.2551949918270111,
0.5811870098114014,
0.3764199912548065
],
[
0.7551950216293335,
0.41881299018859863,
0.12358000129461288... | {
"a": 4.756321907043457,
"b": 5.237265110015869,
"c": 6.111033916473389,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | W2C | hard_negative | false | null | 0 | 0.06545 | -0.036911 | true | [
"metallic"
] | null |
mp-20633 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.75,
0.17869311571121216
],
[
0,
0.25,
0.32130688428878784
],
[
0.5,
0.25,
0.8213068842887878
],
[
0,
0.75,
0.6786931157112122
],
[
0.2669338583946228,
0.4277702271938324,
0.09551748633384705
],
[
0.7669338583946228,
0.5... | {
"a": 5.047356128692627,
"b": 5.4931416511535645,
"c": 5.954612731933594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | PbO2 | hard_negative | false | null | 0 | 0.001528 | -1.298119 | true | [
"oxide",
"metallic"
] | null |
mp-20648 | [
"C",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
6,
6,
6,
6
] | 12 | 2 | [
[
0.2420869916677475,
0.07555797696113586,
0.8832721710205078
],
[
0.7420870065689087,
0.9244419932365417,
0.6167278289794922
],
[
0.2579130232334137,
0.5755580067634583,
0.6167278289794922
],
[
0.7579129934310913,
0.42444202303886414,
0.8832721710205078
... | {
"a": 4.51065731048584,
"b": 5.014693737030029,
"c": 5.750556468963623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | V2C | hard_negative | false | null | 0 | 0 | -0.539233 | true | [
"metallic"
] | null |
mp-21476 | [
"N",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
7,
7,
7,
7
] | 12 | 2 | [
[
0.25081801414489746,
0.08465699851512909,
0.12656599283218384
],
[
0.7508180141448975,
0.9153429865837097,
0.37343400716781616
],
[
0.24918200075626373,
0.5846570134162903,
0.37343400716781616
],
[
0.7491819858551025,
0.4153429865837097,
0.12656599283218... | {
"a": 4.347445011138916,
"b": 4.7463250160217285,
"c": 5.468400001525879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Fe2N | hard_negative | false | null | 0 | 0.056841 | -0.152927 | true | [
"metallic"
] | null |
mp-21945 | [
"Ge",
"Ru"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 40 | 2 | [
[
0.5980677604675293,
0.10200165212154388,
0.366323322057724
],
[
0.0980677604675293,
0.3979983627796173,
0.1336766928434372
],
[
0.9019322395324707,
0.10200165212154388,
0.6336767077445984
],
[
0.4019322395324707,
0.3979983627796173,
0.8663232922554016
... | {
"a": 5.728168487548828,
"b": 9.252840042114258,
"c": 11.465088844299316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Ge3Ru2 | general_inorganic | false | null | 0.3814 | 0 | -0.333466 | false | null | null |
mp-23711 | [
"H",
"Mg"
] | [
12,
12,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0.5,
0.75,
0.831527590751648
],
[
0,
0.25,
0.668472409248352
],
[
0.5,
0.25,
0.16847242414951324
],
[
0,
0.75,
0.33152756094932556
],
[
0.7276925444602966,
0.41981232166290283,
0.891068696975708
],
[
0.22769252955913544,
0.580... | {
"a": 4.479072093963623,
"b": 4.895503997802734,
"c": 5.392622470855713,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | MgH2 | general_inorganic | false | null | 3.6284 | 0.001876 | -0.280843 | false | null | null |
mp-2392 | [
"Se",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
0.25888773798942566,
0.5098565816879272,
0.8530341386795044
],
[
0.758887767791748,
0.49014341831207275,
0.6469658613204956
],
[
0.24111224710941315,
0.009856569580733776,
0.6469658613204956
],
[
0.741112232208252,
0.9901434183120728,
0.8530341386795044
... | {
"a": 8.011728286743164,
"b": 8.020834922790527,
"c": 10.742193222045898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Th2Se5 | general_inorganic | false | null | 0.5162 | 0 | -1.780886 | false | null | null |
mp-28353 | [
"Na",
"Te"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 48 | 2 | [
[
0.7237200140953064,
0.5142826437950134,
0.19013312458992004
],
[
0.2237200289964676,
0.9857173562049866,
0.30986687541007996
],
[
0.7762799859046936,
0.5142826437950134,
0.8098669052124023
],
[
0.2762799561023712,
0.9857173562049866,
0.6901330947875977
... | {
"a": 9.165342330932617,
"b": 9.919950485229492,
"c": 15.936432838439941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | NaTe | general_inorganic | false | null | 0.7888 | 0.004674 | -0.862433 | false | null | null |
mp-473 | [
"Na",
"P"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 56 | 2 | [
[
0,
0.75,
0.746483325958252
],
[
0.5,
0.25,
0.753516674041748
],
[
0,
0.25,
0.25351670384407043
],
[
0.5,
0.75,
0.24648331105709076
],
[
0.7560893297195435,
0.07787498831748962,
0.9954370856285095
],
[
0.25608932971954346,
0.92... | {
"a": 9.807961463928223,
"b": 10.448277473449707,
"c": 12.450806617736816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Na3P11 | general_inorganic | false | null | 1.6239 | 0 | -0.298579 | false | null | null |
mp-510080 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.2483450025320053,
0.5313720107078552,
0.11202999949455261
],
[
0.2516550123691559,
0.03137199953198433,
0.3879700005054474
],
[
0.2516550123691559,
0.4686279892921448,
0.612030029296875
],
[
0.2483450025320053,
0.9686279892921448,
0.887969970703125
]... | {
"a": 5.17271089553833,
"b": 5.324735164642334,
"c": 7.524440765380859,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Fe2O3 | general_inorganic | false | null | 1.3095 | 0.130721 | -1.57637 | false | [
"oxide"
] | null |
mp-541000 | [
"K",
"As"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 56 | 2 | [
[
0.08864770084619522,
0.7682710886001587,
0.014487779699265957
],
[
0.588647723197937,
0.7317289113998413,
0.48551222681999207
],
[
0.911352276802063,
0.2682710886001587,
0.48551222681999207
],
[
0.4113523066043854,
0.2317289263010025,
0.01448777969926595... | {
"a": 10.81087589263916,
"b": 11.073999404907227,
"c": 14.6597318649292,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | K3As11 | general_inorganic | false | null | 1.5084 | 0 | -0.256973 | false | null | null |
mp-542233 | [
"As",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 56 | 2 | [
[
0.25,
0,
0.8040316104888916
],
[
0.75,
0.5,
0.6959683895111084
],
[
0.75,
0,
0.1959684044122696
],
[
0.25,
0.5,
0.3040315806865692
],
[
0.40552496910095215,
0.2782215476036072,
0.01839200034737587
],
[
0.9055249691009521,
0.22... | {
"a": 10.874773979187012,
"b": 11.334175109863281,
"c": 15.443357467651367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Rb3As11 | general_inorganic | false | null | 1.5536 | 0 | -0.267541 | false | null | null |
mp-555136 | [
"N",
"S"
] | [
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
0.7843660116195679,
0.9172369837760925,
0.8589199781417847
],
[
0.4253750145435333,
0.7890239953994751,
0.47667399048805237
],
[
0.7156339883804321,
0.9172369837760925,
0.14108000695705414
],
[
0.4253750145435333,
0.2890239953994751,
0.023326000198721886... | {
"a": 7.691211223602295,
"b": 9.228584289550781,
"c": 9.51327133178711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | SN | general_inorganic | false | null | 2.3644 | 0.370251 | 0.370251 | false | [
"sulfide"
] | null |
mp-555487 | [
"O",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.9973759055137634,
0.3465270400047302,
0.4160754978656769
],
[
0.5026240944862366,
0.15347294509410858,
0.9160755276679993
],
[
0.00262410007417202,
0.3465270400047302,
0.08392448723316193
],
[
0,
0.028143679723143578,
0.25
],
[
0.99737590551376... | {
"a": 4.726694583892822,
"b": 5.763272762298584,
"c": 15.92617416381836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | SnO2 | general_inorganic | false | null | 0.8471 | 0.01138 | -2.096102 | false | [
"oxide"
] | null |
mp-556034 | [
"C",
"O"
] | [
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.75,
0.8529984951019287
],
[
0,
0.75,
0.3529985249042511
],
[
0,
0.25,
0.6470015048980713
],
[
0.5,
0.25,
0.1470014750957489
],
[
0.7009711265563965,
0.13358302414417267,
0.14632846415042877
],
[
0.2990288734436035,
0.36... | {
"a": 4.784545421600342,
"b": 5.678890705108643,
"c": 6.315539836883545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | CO2 | general_inorganic | false | null | 6.676 | 0.010512 | -1.758212 | false | [
"oxide"
] | null |
mp-556585 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.5,
0.75,
0.17124219238758087
],
[
0,
0.25,
0.3287578225135803
],
[
0.5,
0.25,
0.8287578225135803
],
[
0,
0.75,
0.6712421774864197
],
[
0.7294272780418396,
0.07793235778808594,
0.10475146025419235
],
[
0.2294272780418396,
0.9... | {
"a": 4.9377641677856445,
"b": 5.361831188201904,
"c": 5.806967258453369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | MnF2 | general_inorganic | false | null | 2.3648 | 0 | -2.966967 | false | [
"halide"
] | null |
mp-560203 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.06056521460413933,
0.2867315113544464,
0.9158734679222107
],
[
0.9394347667694092,
0.7867315411567688,
0.5841265320777893
],
[
0.43943479657173157,
0.7867315411567688,
0.4158734977245331
],
[
0.25,
0,
0.7831054925918579
],
[
0.5605652332305908,... | {
"a": 4.841422080993652,
"b": 8.687755584716797,
"c": 10.438212394714355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | SiO2 | general_inorganic | false | null | 5.7073 | 0.029666 | -3.243165 | false | [
"oxide",
"silicate"
] | null |
mp-568293 | [
"N",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
0.6066462993621826,
0.1050197184085846,
0.8471896052360535
],
[
0.9557628035545349,
0.75,
0
],
[
0.4557628333568573,
0.75,
0.5
],
[
0.10664629191160202,
0.1050197184085846,
0.6528103947639465
],
[
0.8933537006378174,
0.894980251789093,
0.... | {
"a": 6.191022872924805,
"b": 6.336435794830322,
"c": 8.940380096435547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Ca3N2 | general_inorganic | false | null | 1.2986 | 0.031376 | -0.928345 | false | null | null |
mp-571232 | [
"Br",
"Yb"
] | [
70,
70,
70,
70,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0.75,
0,
0.4070454239845276
],
[
0.25,
0.5,
0.0929545909166336
],
[
0.25,
0,
0.5929545760154724
],
[
0.75,
0.5,
0.9070454239845276
],
[
0.9109712243080139,
0.7682561278343201,
0.13855502009391785
],
[
0.4109712541103363,
0.731... | {
"a": 6.36025857925415,
"b": 6.8133931159973145,
"c": 8.092636108398438,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | YbBr2 | general_inorganic | false | null | 4.4692 | 0.235402 | -1.672733 | false | [
"halide"
] | null |
mp-571642 | [
"Cl",
"Ca"
] | [
20,
20,
20,
20,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0,
0.25,
0.8467469215393066
],
[
0.5,
0.25,
0.34674692153930664
],
[
0,
0.75,
0.15325307846069336
],
[
0.5,
0.75,
0.6532530784606934
],
[
0.23700371384620667,
0.42160534858703613,
0.10865209251642227
],
[
0.7370036840438843,
0... | {
"a": 6.304533004760742,
"b": 6.936468124389648,
"c": 7.658952713012695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | CaCl2 | general_inorganic | false | null | 5.5987 | 0 | -2.647301 | false | [
"halide"
] | null |
mp-628781 | [
"Ge",
"Te"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0.5181080102920532,
0.11044599860906601,
0.27480998635292053
],
[
0.4818919897079468,
0.8895540237426758,
0.7251899838447571
],
[
0.018107999116182327,
0.8895540237426758,
0.27480998635292053
],
[
0.018107999116182327,
0.3895539939403534,
0.2251899987459... | {
"a": 4.089656829833984,
"b": 11.142102241516113,
"c": 13.274004936218262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | GeTe | hard_negative | false | null | 0 | 0.11449 | 0.079022 | true | [
"metallic"
] | null |
mp-639748 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 108 | 2 | [
[
0.7043409943580627,
0.1315709948539734,
0.6486709713935852
],
[
0.7956590056419373,
0.6315709948539734,
0.3513289988040924
],
[
0.7043409943580627,
0.8684290051460266,
0.8513290286064148
],
[
0.7956590056419373,
0.3684290051460266,
0.1486710011959076
]... | {
"a": 8.71701717376709,
"b": 14.848444938659668,
"c": 19.150930404663086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | SiO2 | general_inorganic | false | null | 5.8721 | 0.037264 | -3.235568 | false | [
"oxide",
"silicate"
] | null |
mp-684193 | [
"Br",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
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62,
62,
62,
62,
62,
62,
62,
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62,
62,
62,
62,
62,
62,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 140 | 2 | [
[
0.45777204632759094,
0.12632611393928528,
0.4731369614601135
],
[
0.9577720761299133,
0.6263260841369629,
0.026863044127821922
],
[
0.5422279238700867,
0.8736739158630371,
0.5268630385398865
],
[
0.042227938771247864,
0.3736738860607147,
0.97313696146011... | {
"a": 7.210098743438721,
"b": 7.4795660972595215,
"c": 79.06997680664062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Sm11Br24 | hard_negative | false | null | 0 | 0.171226 | -1.927969 | true | [
"halide",
"metallic"
] | null |
mp-7228 | [
"O",
"Re"
] | [
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.5,
0.6070985198020935
],
[
0.75,
0,
0.8929014801979065
],
[
0.75,
0.5,
0.3929015100002289
],
[
0.25,
0,
0.10709849745035172
],
[
0.5914825797080994,
0.24072465300559998,
0.640058159828186
],
[
0.09148254990577698,
0.25... | {
"a": 4.5850749015808105,
"b": 4.853832244873047,
"c": 5.660931587219238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | ReO2 | hard_negative | false | null | 0 | 0.00209 | -1.895234 | true | [
"oxide",
"metallic"
] | null |
mp-755749 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.24990804493427277,
0.46723008155822754,
0.6066524386405945
],
[
0.24990804493427277,
0.032769910991191864,
0.3933475911617279
],
[
0.2500919699668884,
0.5327699184417725,
0.10665241628885269
],
[
0.2500919699668884,
0.9672300815582275,
0.89334756135940... | {
"a": 5.039370536804199,
"b": 5.2108917236328125,
"c": 7.194704532623291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Cr2O3 | general_inorganic | false | null | 2.4059 | 0.03829 | -2.328298 | false | [
"oxide"
] | null |
mp-7709 | [
"F",
"Zn"
] | [
30,
30,
30,
30,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.5,
0.75,
0.6626279950141907
],
[
0,
0.25,
0.8373720049858093
],
[
0.5,
0.25,
0.3373720049858093
],
[
0,
0.75,
0.16262799501419067
],
[
0.7314807772636414,
0.08058667927980423,
0.6114704012870789
],
[
0.23148074746131897,
0.9... | {
"a": 4.681346893310547,
"b": 5.142886161804199,
"c": 5.656240463256836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | ZnF2 | general_inorganic | false | null | 3.5604 | 0.002365 | -2.559149 | false | [
"halide"
] | null |
mp-775938 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.0003396900137886405,
0.3577518165111542,
0.08398350328207016
],
[
0,
0.040418218821287155,
0.25
],
[
0.999660313129425,
0.3577518165111542,
0.41601648926734924
],
[
0,
0.9595817923545837,
0.75
],
[
0.0003396900137886405,
0.6422481536865234,... | {
"a": 4.544257164001465,
"b": 5.517889022827148,
"c": 14.896461486816406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | TiO2 | general_inorganic | false | null | 2.1536 | 0.012247 | -3.495809 | false | [
"oxide"
] | null |
mp-775980 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.0024573099799454212,
0.3475917875766754,
0.08426938951015472
],
[
0,
0.016063259914517403,
0.25
],
[
0.997542679309845,
0.3475917875766754,
0.4157305955886841
],
[
0,
0.9839367270469666,
0.75
],
[
0.0024573099799454212,
0.652408242225647,
... | {
"a": 4.878138065338135,
"b": 5.843835353851318,
"c": 16.13703727722168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | ZrO2 | general_inorganic | false | null | 3.6766 | 0.062708 | -3.75091 | false | [
"oxide"
] | null |
mp-776097 | [
"O",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.0025621699169278145,
0.34847792983055115,
0.08419518172740936
],
[
0,
0.023307789117097855,
0.25
],
[
0.9974378347396851,
0.34847792983055115,
0.41580483317375183
],
[
0,
0.9766921997070312,
0.75
],
[
0.0025621699169278145,
0.65152204036712... | {
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"b": 5.784029960632324,
"c": 15.917553901672363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | HfO2 | general_inorganic | false | null | 4.264 | 0.039298 | -3.980513 | false | [
"oxide"
] | null |
mp-850068 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.75,
0.6404229998588562
],
[
0,
0.25,
0.3595770001411438
],
[
0.5,
0.25,
0.8595770001411438
],
[
0.5,
0.75,
0.1404229998588562
],
[
0.3087419867515564,
0.45479899644851685,
0.5877900123596191
],
[
0.6912580132484436,
0.045... | {
"a": 4.489291191101074,
"b": 6.179521083831787,
"c": 6.556756019592285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | NiS2 | hard_negative | false | null | 0 | 0.096887 | -0.494639 | true | [
"sulfide",
"metallic"
] | null |
mp-9981 | [
"N",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
7,
7,
7,
7
] | 12 | 2 | [
[
0.7454643249511719,
0.08236641436815262,
0.37653058767318726
],
[
0.24546435475349426,
0.917633593082428,
0.12346939742565155
],
[
0.7545356750488281,
0.582366406917572,
0.12346939742565155
],
[
0.25453564524650574,
0.417633593082428,
0.37653058767318726... | {
"a": 4.390707969665527,
"b": 4.872469425201416,
"c": 5.622920989990234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | Mn2N | hard_negative | false | null | 0 | 0 | -0.435483 | true | [
"metallic"
] | null |
mp-1006226 | [
"Zn",
"Bi"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
83,
83,
83,
83,
83,
83,
83,
83
] | 16 | 2 | [
[
0.4592779874801636,
0.10481099784374237,
0.8751509785652161
],
[
0.9592779874801636,
0.39518898725509644,
0.12484899908304214
],
[
0.5407220125198364,
0.6048110127449036,
0.6248490214347839
],
[
0.04072200134396553,
0.8951889872550964,
0.3751510083675384... | {
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"b": 8.135979652404785,
"c": 8.468177795410156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | ZnBi | hard_negative | false | null | 0 | 0.106656 | 0.106656 | true | [
"metallic"
] | null |
mp-1042373 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
8,
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8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 56 | 2 | [
[
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0.35672399401664734,
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],
[
0.40553098917007446,
0.8567240238189697,
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],
[
0.9055309891700745,
0.6432759761810303,
0.42282798886299133
],
[
0.5944690108299255,
0.14327600598335266,
0.57717198133468... | {
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"b": 10.368057250976562,
"c": 14.793133735656738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Bi2O5 | hard_negative | false | null | 0 | 0.166094 | -1.085132 | true | [
"oxide",
"metallic"
] | null |
mp-1080301 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.759028971195221,
0.9524949789047241,
0.6116780042648315
],
[
0.24097099900245667,
0.5475050210952759,
0.11167799681425095
],
[
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0.4524950087070465,
0.38832199573516846
],
[
0.25902900099754333,
0.04750499874353409,
0.8883219957351685
... | {
"a": 6.878728866577148,
"b": 7.22150993347168,
"c": 13.71850872039795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | CeSe2 | general_inorganic | false | null | 0.6132 | 0.067406 | -1.871722 | false | null | null |
mp-1094031 | [
"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 | [
[
0.14664745330810547,
0.0940719023346901,
0.3711988031864166
],
[
0.8533525466918945,
0.4059281051158905,
0.8711987733840942
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[
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0.6288012266159058
],
[
0.6466474533081055,
0.9059280753135681,
0.12880119681358337
... | {
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"b": 5.3182597160339355,
"c": 9.057846069335938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | VO2 | general_inorganic | false | null | 0.8861 | 0.011896 | -2.510572 | false | [
"oxide"
] | null |
mp-1147712 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
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0,
0.5
],
[
0,
0.5,
0.5
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[
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0.5,
0
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[
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0
],
[
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0.07346899807453156
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[
0.11050599813461304,
0.3876030147075653,
0.9265310168266296
],
[
0.38949400186538696,... | {
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"b": 5.66428804397583,
"c": 7.03127384185791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | CuS2 | hard_negative | false | null | 0 | 0.03973 | -0.14546 | true | [
"sulfide",
"metallic"
] | null |
mp-1172875 | [
"O",
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] | [
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25,
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8,
8,
8,
8,
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... | 80 | 2 | [
[
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0
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[
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[
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[
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[
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[
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[
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[
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[
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0.7588390111923218,
0.2859... | {
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"b": 9.608741760253906,
"c": 9.65843391418457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Mn2O3 | hard_negative | false | null | 0.0721 | 0 | -2.01392 | false | [
"oxide"
] | null |
mp-1180165 | [
"O",
"Na"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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],
[
0.1555050015449524,
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[
0.8444949984550476,
0.3712570071220398,
0.6168010234832764
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"a": 5.195121765136719,
"b": 6.545754909515381,
"c": 9.218289375305176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | NaO2 | hard_negative | false | null | 0 | 0.077431 | -0.830297 | true | [
"oxide",
"metallic"
] | null |
mp-1181765 | [
"B",
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] | [
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29,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
... | 96 | 2 | [
[
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[
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],
[
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0.2089419960975647,
0.7512584924697876
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[
0.7503949999809265,
0.7910580039024353,
0.7487415075302124
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"b": 10.882122993469238,
"c": 13.767850875854492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | CuB5 | hard_negative | false | null | 0 | 0.384632 | 0.384632 | true | [
"metallic"
] | null |
mp-1182911 | [
"O",
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] | [
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13,
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13,
13,
13,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
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8
] | 32 | 2 | [
[
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[
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0.4898819923400879,
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[
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[
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0.5101180076599121,
0.30330801010131836
... | {
"a": 5.525404930114746,
"b": 7.949337005615234,
"c": 9.76287841796875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | AlO3 | hard_negative | false | null | 0 | 0.910587 | -1.231007 | true | [
"oxide",
"metallic"
] | null |
mp-1190186 | [
"O",
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40,
40,
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40,
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40,
8,
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] | 24 | 2 | [
[
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[
0.24694998562335968,
0.5341005921363831,
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[
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[
0.2530499994754791,
0.03410058096051216,
0.1155491620302200... | {
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"b": 5.271440505981445,
"c": 10.093090057373047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | ZrO2 | general_inorganic | false | null | 3.5794 | 0.013257 | -3.800361 | false | [
"oxide"
] | null |
mp-1190753 | [
"O",
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] | [
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22,
22,
22,
22,
22,
22,
22,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.7499560117721558,
0.9581519961357117,
0.6150000095367432
],
[
0.25004398822784424,
0.5418480038642883,
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[
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[
0.24995599687099457,
0.04184800013899803,
0.88499999046325... | {
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"b": 4.995855808258057,
"c": 9.442410469055176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | TiO2 | general_inorganic | false | null | 2.0744 | 0.123919 | -3.384136 | false | [
"oxide"
] | null |
mp-1194571 | [
"O",
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] | [
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49,
49,
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8
] | 40 | 2 | [
[
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],
[
0.999966025352478,
0.7039845585823059,
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[
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[
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"c": 15.970015525817871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | In2O3 | general_inorganic | false | null | 0.8796 | 0.031132 | -1.962935 | false | [
"oxide"
] | null |
mp-1198173 | [
"C",
"Ir"
] | [
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77,
77,
77,
77,
77,
77,
77,
6,
6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
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[
0.1259479969739914,
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[
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[
0.8740519881248474,
0.8697130084037781,
0.9343870282173157
... | {
"a": 4.898372173309326,
"b": 7.462078094482422,
"c": 9.194258689880371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | IrC4 | hard_negative | false | null | 0 | 0.721842 | 0.721842 | true | [
"metallic"
] | null |
mp-1198787 | [
"O",
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] | [
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56,
56,
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56,
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8
] | 56 | 2 | [
[
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],
[
0.9613230228424072,
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[
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[
0.46132299304008484,
0.7673789858818054,
0.6286330223083496... | {
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"b": 8.153249740600586,
"c": 17.669218063354492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | BaO6 | hard_negative | false | null | 0 | 0.043515 | -0.894188 | true | [
"oxide",
"metallic"
] | null |
mp-1203061 | [
"F",
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] | [
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9,
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9
] | 40 | 2 | [
[
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[
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],
[
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],
[
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]... | {
"a": 5.3816680908203125,
"b": 9.337282180786133,
"c": 11.212564468383789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | TcF4 | general_inorganic | false | null | 1.3061 | 0 | -2.269208 | false | [
"halide"
] | null |
mp-1204799 | [
"Tc",
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] | [
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43,
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52,
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... | 84 | 2 | [
[
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[
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[
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],
[
0.36729899048805237,
0.028734000399708748,
0.952024996280670... | {
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"b": 13.235260963439941,
"c": 14.461819648742676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Tc2Te5 | general_inorganic | false | null | 0.526 | 0 | -0.572771 | false | null | null |
mp-1208104 | [
"Br",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
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],
[
0.8305360078811646,
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[
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],
[
0.8305360078811646,
0.9524239897727966,
0.59665697813034... | {
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"b": 7.703629016876221,
"c": 12.784346580505371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | TmBr2 | hard_negative | false | null | 0 | 0.256905 | -1.725207 | true | [
"halide",
"metallic"
] | null |
mp-1209326 | [
"O",
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] | [
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34,
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] | 48 | 2 | [
[
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[
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[
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],
[
0.46420198678970337,
0.8966469764709473,
0.7665500044822693... | {
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"b": 9.487524032592773,
"c": 10.08617115020752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | SeO5 | general_inorganic | false | null | 0.3418 | 0.502157 | -0.094046 | false | [
"oxide"
] | null |
mp-1209413 | [
"N",
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16,
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7,
7,
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... | 64 | 2 | [
[
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],
[
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[
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],
[
0.8941730260848999,
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... | {
"a": 8.41051197052002,
"b": 13.380114555358887,
"c": 14.621979713439941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | S3N | general_inorganic | false | null | 1.6651 | 0.258929 | 0.258929 | false | [
"sulfide"
] | null |
mp-1213029 | [
"Cl",
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] | [
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66,
66,
66,
66,
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66,
66,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
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],
[
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],
[
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],
[
0.8173080086708069,
0.9501540064811707,
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... | {
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"b": 7.156986236572266,
"c": 12.468067169189453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | DyCl2 | hard_negative | false | null | 0.0236 | 0.20242 | -2.044305 | false | [
"halide"
] | null |
mp-1214163 | [
"C",
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] | [
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7,
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7,
7
] | 24 | 2 | [
[
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],
[
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],
[
0.4085420072078705,
0.13607099652290344,
0.28039199113845825
],
[
0.9085419774055481,
0.8639289736747742,
0.219607993960380... | {
"a": 7.886075973510742,
"b": 8.376941680908203,
"c": 9.655360221862793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | CN2 | general_inorganic | false | null | 1.752 | 1.14743 | 1.14743 | false | null | null |
mp-1214607 | [
"C",
"Cl"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 144 | 2 | [
[
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0.034874580800533295,
0.33626866340637207
],
[
0.8357652425765991,
0.9651254415512085,
0.6637313365936279
],
[
0.3357652425765991,
0.9651254415512085,
0.8362686634063721
],
[
0.8357652425765991,
0.5348745584487915,
0.1637313365936279... | {
"a": 10.065056800842285,
"b": 16.68624496459961,
"c": 18.80913734436035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | C4Cl5 | general_inorganic | false | null | 2.413 | 0.148102 | 0.033025 | false | [
"halide"
] | null |
mp-1214748 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
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6,
6,
6,
6,
6,
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6,
6,
6,
6,
6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 112 | 2 | [
[
0.09455899894237518,
0.08819799870252609,
0.18413299322128296
],
[
0.9054409861564636,
0.9118019938468933,
0.815867006778717
],
[
0.4054409861564636,
0.9118019938468933,
0.684132993221283
],
[
0.9054409861564636,
0.5881980061531067,
0.31586700677871704
... | {
"a": 10.8745698928833,
"b": 13.11138916015625,
"c": 13.939910888671875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | C4N3 | general_inorganic | false | null | 2.8879 | 0.350731 | 0.350731 | false | null | null |
mp-1321 | [
"Cd",
"Sb"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
51,
51,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0.9525269269943237,
0.380691260099411,
0.13458219170570374
],
[
0.047473061829805374,
0.8806912302970886,
0.36541780829429626
],
[
0.5474730730056763,
0.6193087697029114,
0.6345821619033813
],
[
0.45252692699432373,
0.11930874735116959,
0.865417838096618... | {
"a": 6.541145324707031,
"b": 8.33310604095459,
"c": 8.648249626159668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | CdSb | hard_negative | false | null | 0.0201 | 0 | -0.09587 | false | null | null |
mp-13682 | [
"S",
"Pd"
] | [
46,
46,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6047714352607727,
0.11041335016489029,
0.07829599827528
],
[
0.10477142781019211,
0.3895866572856903,
0.9217039942741394
],
[
0.3952285647392273,
... | {
"a": 5.482970714569092,
"b": 5.565362930297852,
"c": 7.880218505859375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | PdS2 | general_inorganic | false | null | 0.421 | 0 | -0.338315 | false | [
"sulfide"
] | null |
mp-1462 | [
"Sn",
"Au"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 2 | [
[
0.6288777589797974,
0.5189985036849976,
0.3261793553829193
],
[
0.12887777388095856,
0.9810014963150024,
0.6738206148147583
],
[
0.37112224102020264,
0.018998490646481514,
0.1738206446170807
],
[
0.8711222410202026,
0.48100149631500244,
0.826179385185241... | {
"a": 6.956082344055176,
"b": 7.06648063659668,
"c": 12.03625774383545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Sn2Au | hard_negative | false | null | 0 | 0.000212 | -0.095483 | true | [
"metallic"
] | null |
mp-1858 | [
"O",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.7544138431549072,
0.4649040997028351,
0.11542323231697083
],
[
0.2544138431549072,
0.5350958704948425,
0.3845767676830292
],
[
0.7455861568450928,
0.9649041295051575,
0.8845767974853516
],
[
0.24558615684509277,
0.03509590029716492,
0.6154232025146484
... | {
"a": 5.037752628326416,
"b": 5.202377796173096,
"c": 9.972169876098633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | HfO2 | general_inorganic | false | null | 4.2272 | 0.016384 | -4.003427 | false | [
"oxide"
] | null |
mp-2125 | [
"O",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5229807496070862,
0.12026414275169373,
0.38355448842048645
],
[
0.02298074960708618,
0.3797358572483063,
0.6164454817771912
],
[
0.4770192503929138,
0.6202641129493713,
0.11644549667835236
],
[
0.9770192503929138,
0.8797358870506287,
0.8835545182228088... | {
"a": 5.417540073394775,
"b": 5.626795291900635,
"c": 12.310440063476562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | TeO2 | general_inorganic | false | null | 2.2279 | 0.000357 | -1.494703 | false | [
"oxide"
] | null |
mp-2284 | [
"F",
"Ag"
] | [
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6841186881065369,
0.3051161766052246,
0.6287339925765991
],
[
0.18411865830421448,
0.1948838084936142,
0.37126603722572327
],
[
0.3158813416957855,
... | {
"a": 5.150297164916992,
"b": 5.618049621582031,
"c": 5.737459659576416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | AgF2 | hard_negative | false | null | 0 | 0 | -1.311622 | true | [
"halide",
"metallic"
] | null |
mp-23181 | [
"Sr",
"I"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0.7242704033851624,
0.5500343441963196,
0.11050713062286377
],
[
0.22427040338516235,
0.4499656558036804,
0.38949286937713623
],
[
0.7757295966148376,
0.050034329295158386,
0.8894928693771362
],
[
0.27572959661483765,
0.9499656558036804,
0.61050713062286... | {
"a": 7.993791580200195,
"b": 8.290304183959961,
"c": 15.493494033813477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | SrI2 | general_inorganic | false | null | 3.8415 | 0.009577 | -1.951621 | false | [
"halide"
] | null |
mp-23207 | [
"O",
"Cl"
] | [
17,
17,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.8336575627326965,
0.004634489770978689,
0.6140965819358826
],
[
0.33365756273269653,
0.9953655004501343,
0.8859034180641174
],
[
0.6663424372673035,
0.5046344995498657,
0.3859034478664398
],
[
0.16634243726730347,
0.4953655004501343,
0.1140965595841407... | {
"a": 5.467016696929932,
"b": 6.526317119598389,
"c": 10.585516929626465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | ClO2 | general_inorganic | false | null | 0.9646 | 0 | -0.35287 | false | [
"oxide",
"halide"
] | null |
mp-23316 | [
"B",
"Cl"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.3941580057144165,
0.0532739982008934,
0.5139020085334778
],
[
0.8941580057144165,
0.446725994348526,
0.4860979914665222
],
[
0.6058419942855835,
0.5532739758491516,
0.9860979914665222
],
[
0.10584200173616409,
0.9467260241508484,
0.013902000151574612
... | {
"a": 6.71018123626709,
"b": 8.455732345581055,
"c": 12.779837608337402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | BCl2 | general_inorganic | false | null | 2.9183 | 0.116295 | -0.810515 | false | [
"halide"
] | null |
mp-2418 | [
"Se",
"Pd"
] | [
46,
46,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6105051636695862,
0.11863444745540619,
0.08994743227958679
],
[
0.11050519347190857,
0.3813655376434326,
0.9100525975227356
],
[
0.38949480652809143... | {
"a": 5.7550554275512695,
"b": 5.90093469619751,
"c": 8.129800796508789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | PdSe2 | general_inorganic | false | null | 0.4001 | 0 | -0.326128 | false | null | null |
mp-27267 | [
"P",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 2 | [
[
0.6222376823425293,
0.1095314472913742,
0.42400363087654114
],
[
0.1222376599907875,
0.3904685378074646,
0.5759963989257812
],
[
0.3777623474597931,
0.6095314621925354,
0.07599637657403946
],
[
0.8777623176574707,
0.8904685378074646,
0.9240036010742188
... | {
"a": 6.246981620788574,
"b": 9.258316993713379,
"c": 10.869145393371582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | ReP4 | general_inorganic | false | null | 0.8553 | 0 | -0.388406 | false | null | null |
mp-27302 | [
"Cl",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.3190630078315735,
0.045885998755693436,
0.5975040197372437
],
[
0.8190630078315735,
0.9541140198707581,
0.9024959802627563
],
[
0.1809370070695877,
0.5458859801292419,
0.40249601006507874
],
[
0.6809369921684265,
0.45411399006843567,
0.0975039973855018... | {
"a": 6.215127944946289,
"b": 7.197731018066406,
"c": 12.217897415161133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | TmCl2 | hard_negative | false | null | 0 | 0.268693 | -1.964777 | true | [
"halide",
"metallic"
] | null |
mp-27461 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
0.08675500005483627,
0.9686750173568726,
0.9533889889717102
],
[
0.5867549777030945,
0.031325001269578934,
0.5466110110282898
],
[
0.41324499249458313,
0.46867498755455017,
0.0466109998524189
],
[
0.9132450222969055,
0.5313249826431274,
0.453388988971710... | {
"a": 6.417562961578369,
"b": 6.643360137939453,
"c": 7.368855953216553,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | CN | general_inorganic | false | null | 4.8638 | 0.511109 | 0.511109 | false | null | null |
mp-27485 | [
"O",
"Tc"
] | [
43,
43,
43,
43,
43,
43,
43,
43,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.7990894317626953,
0.48318246006965637,
0.3930368721485138
],
[
0.2990894615650177,
0.516817569732666,
0.1069631278514862
],
[
0.7009105682373047,
0.983182430267334,
0.6069631576538086
],
[
0.2009105384349823,
0.016817549243569374,
0.8930368423461914
... | {
"a": 5.5149383544921875,
"b": 7.273887634277344,
"c": 13.753066062927246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Tc2O7 | general_inorganic | false | null | 2.6664 | 0 | -1.799279 | false | [
"oxide"
] | null |
mp-27780 | [
"Cl",
"Tc"
] | [
43,
43,
43,
43,
43,
43,
43,
43,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 40 | 2 | [
[
0.8978871703147888,
0.6284202337265015,
0.32026585936546326
],
[
0.3978872001171112,
0.8715797662734985,
0.6797341704368591
],
[
0.10211280733346939,
0.12842021882534027,
0.17973415553569794
],
[
0.6021128296852112,
0.37157976627349854,
0.820265829563140... | {
"a": 6.076044082641602,
"b": 11.966480255126953,
"c": 14.391351699829102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | TcCl4 | general_inorganic | false | null | 0.8658 | 0 | -0.885796 | false | [
"halide"
] | null |
mp-27844 | [
"P",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 2 | [
[
0.985312283039093,
0.30750060081481934,
0.10207373648881912
],
[
0.48531225323677063,
0.6924993991851807,
0.3979262709617615
],
[
0.514687716960907,
0.8075006008148193,
0.8979262709617615
],
[
0.014687740243971348,
0.19249939918518066,
0.6020737290382385... | {
"a": 4.846011638641357,
"b": 6.0042524337768555,
"c": 6.862076759338379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | NiP | hard_negative | false | null | 0 | 0.016094 | -0.452832 | true | [
"metallic"
] | null |
mp-27876 | [
"H",
"B"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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5,
5,
5,
5,
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5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5... | 160 | 2 | [
[
0.6557490229606628,
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],
[
0.8442509770393372,
0.5530840158462524,
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],
[
0.15574899315834045,
0.9469159841537476,
0.593487024307251
],
[
0.34425100684165955,
0.44691601395606995,
0.4065130054950714
... | {
"a": 10.68163776397705,
"b": 10.700787544250488,
"c": 13.91547966003418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | B2H3 | general_inorganic | false | null | 3.1063 | 0.034571 | -0.056883 | false | null | null |
mp-28026 | [
"P",
"Tc"
] | [
43,
43,
43,
43,
43,
43,
43,
43,
15,
15,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 2 | [
[
0.6213176250457764,
0.10901345312595367,
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],
[
0.12131760269403458,
0.3909865617752075,
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[
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0.07572955638170242
],
[
0.8786823749542236,
0.8909865617752075,
0.9242704510688782
... | {
"a": 6.256834030151367,
"b": 9.238031387329102,
"c": 10.846148490905762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | TcP4 | general_inorganic | false | null | 0.8481 | 0 | -0.476279 | false | null | null |
mp-28301 | [
"Br",
"Os"
] | [
76,
76,
76,
76,
76,
76,
76,
76,
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35,
35,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40 | 2 | [
[
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0.1296723335981369,
0.31719401478767395
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[
0.4026595652103424,
0.3703276813030243,
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[
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0.18280600011348724
],
[
0.5973404049873352,
0.8703276515007019,
0.8171939849853516
... | {
"a": 6.3820719718933105,
"b": 12.597813606262207,
"c": 14.899463653564453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | OsBr4 | hard_negative | false | null | 0 | 0 | -0.536236 | true | [
"halide",
"metallic"
] | null |
mp-30025 | [
"Br",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0.6556280255317688,
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[
0.1556279957294464,
0.9524739980697632,
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[
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],
[
0.3443720042705536,
0.4524739980697632,
0.4022180140018463
... | {
"a": 6.689036846160889,
"b": 7.748607158660889,
"c": 13.137653350830078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | DyBr2 | hard_negative | false | null | 0 | 0.192626 | -1.807599 | true | [
"halide",
"metallic"
] | null |
mp-30369 | [
"Ca",
"Au"
] | [
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20,
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
... | 80 | 2 | [
[
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],
[
0.5432680249214172,
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[
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],
[
0.9567319750785828,
0.6854079961776733,
0.2831760048866272... | {
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"b": 18.107139587402344,
"c": 20.812551498413086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Ca7Au3 | hard_negative | false | null | 0 | 0.003461 | -0.591584 | true | [
"metallic"
] | null |
mp-505510 | [
"Ni",
"As"
] | [
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28,
28,
28,
28,
28,
28,
28,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 24 | 2 | [
[
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],
[
0.49708291888237,
0.3245450556278229,
0.6283411979675293
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[
0.0029170699417591095,
0.6754549145698547,
0.1283412128686905
],
[
0.5029170513153076,
0.8245450854301453,
0.8716588020324707
... | {
"a": 5.757128715515137,
"b": 5.844234466552734,
"c": 11.432374000549316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | NiAs2 | hard_negative | false | null | 0 | 0.00319 | -0.277717 | true | [
"metallic"
] | null |
mp-557266 | [
"O",
"Hg"
] | [
80,
80,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
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0.5,
0
],
[
0.4157010018825531,
0.5673990249633789,
0.42881301045417786
],
[
0.0842989981174469,
0.06739900261163712,
0.5711870193481445
],
[
0.0842989981174469,
... | {
"a": 4.909914016723633,
"b": 6.215872764587402,
"c": 6.288915157318115,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | HgO2 | general_inorganic | false | null | 0.3104 | 0.359289 | -0.064083 | false | [
"oxide"
] | null |
mp-560417 | [
"O",
"Sn"
] | [
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50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.7683389782905579,
0.46791699528694153,
0.8820009827613831
],
[
0.7316610217094421,
0.46791699528694153,
0.38200101256370544
],
[
0.26833900809288025,
0.03208300098776817,
0.8820009827613831
],
[
0.23166100680828094,
0.5320829749107361,
0.11799900233745... | {
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"b": 5.246952056884766,
"c": 10.162028312683105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | SnO2 | general_inorganic | false | null | 1.1744 | 0.134101 | -1.973381 | false | [
"oxide"
] | null |
mp-568441 | [
"H",
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] | [
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12,
12,
12,
12,
12,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
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0.028619160875678062,
0.11780638992786407
],
[
0.2251756340265274,
0.5286191701889038,
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[
0.7251756191253662,
0.4713808298110962,
0.6178063750267029
],
[
0.7748243808746338,
0.4713808298110962,
0.11780638992786407... | {
"a": 4.721935749053955,
"b": 4.870285987854004,
"c": 9.305790901184082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | MgH2 | general_inorganic | false | null | 2.072 | 0.045918 | -0.236801 | false | null | null |
mp-568531 | [
"Pt",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
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],
[
0.6395878195762634,
0.8070989847183228,
0.06473629176616669
],
[
0.13958778977394104,
0.8070989847183228,
0.4352637231349945
],
[
0.8728533983230591,
0.9601649045944214,
0.8147518038749695
... | {
"a": 6.803744792938232,
"b": 6.871135711669922,
"c": 13.505233764648438,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Bi2Pt | hard_negative | false | null | 0 | 0 | -0.285321 | true | [
"metallic"
] | null |
mp-570471 | [
"N",
"Cd"
] | [
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48,
48,
48,
48,
48,
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48,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 56 | 2 | [
[
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],
[
0.9215840101242065,
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],
[
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],
[
0.07841599732637405,
0.07648800313472748,
0.1049610003829002... | {
"a": 6.595666885375977,
"b": 7.9409589767456055,
"c": 16.26776695251465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | CdN6 | general_inorganic | false | null | 2.867 | 0.444393 | 0.444393 | false | null | null |
mp-570480 | [
"Br",
"Tc"
] | [
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43,
43,
43,
43,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40 | 2 | [
[
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],
[
0.5987967848777771,
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],
[
0.9012032151222229,
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],
[
0.5987967848777771,
0.1297517865896225,
0.3199616074562073
... | {
"a": 6.415483474731445,
"b": 12.621604919433594,
"c": 15.216513633728027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | TcBr4 | general_inorganic | false | null | 0.6761 | 0 | -0.714158 | false | [
"halide"
] | null |
mp-570799 | [
"I",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
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],
[
0.7764467597007751,
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],
[
0.27644675970077515,
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],
[
0.7235532402992249,
0.9482883810997009,
0.6092678308486938... | {
"a": 7.897233009338379,
"b": 8.228081703186035,
"c": 15.236247062683105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | EuI2 | general_inorganic | false | null | 1.4537 | 0.011422 | -1.863424 | false | [
"halide"
] | null |
mp-573631 | [
"As",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 80 | 2 | [
[
0.6980808973312378,
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],
[
0.3019191026687622,
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],
[
0.4024617373943329,
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],
[
0.1980808973312378,
0.5269755125045776,
0.2682088315486908
... | {
"a": 10.337244987487793,
"b": 13.277298927307129,
"c": 22.17107582092285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Cs3As7 | general_inorganic | false | null | 1.5703 | 0 | -0.377162 | false | null | null |
mp-581941 | [
"I",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
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0.5497540235519409,
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],
[
0.17497199773788452,
0.9502459764480591,
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],
[
0.6749719977378845,
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],
[
0.8250280022621155,
0.5497540235519409,
0.4056209921836853
... | {
"a": 7.400345802307129,
"b": 8.24739933013916,
"c": 14.130884170532227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | SmI2 | hard_negative | false | null | 0 | 0.112463 | -1.380517 | true | [
"halide",
"metallic"
] | null |
mp-583070 | [
"Te",
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] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
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52,
52,
52,
52,
52,
52,
52,
52,
... | 84 | 2 | [
[
0.054336000233888626,
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],
[
0.054336000233888626,
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],
[
0.9456639885902405,
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0.11421100050210953
],
[
0.13185200095176697,
0.9777889847755432,
0.453648000955... | {
"a": 13.403495788574219,
"b": 13.464906692504883,
"c": 14.506957054138184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Re2Te5 | general_inorganic | false | null | 0.6584 | 0 | -0.466397 | false | null | null |
mp-613620 | [
"O",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0.4992090165615082,
0.6812447905540466,
0.07561756670475006
],
[
0.0007909699925221503,
0.31875520944595337,
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],
[
0.500694751739502,
0.24781256914138794,
0.6783969402313232
],
[
0.49930521845817566,
0.7478125691413879,
0.82160305976867... | {
"a": 5.163835525512695,
"b": 5.451860427856445,
"c": 14.758200645446777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Rh2O3 | general_inorganic | false | null | 0.5676 | 0.027034 | -1.070025 | false | [
"oxide"
] | null |
mp-669496 | [
"I",
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] | [
78,
78,
78,
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53,
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53,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 40 | 2 | [
[
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],
[
0.09471344202756882,
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],
[
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],
[
0.4052865505218506,
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],
... | {
"a": 6.933749675750732,
"b": 13.395150184631348,
"c": 15.914397239685059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | PtI4 | general_inorganic | false | null | 0.7298 | 0 | -0.433 | false | [
"halide"
] | null |
mp-680329 | [
"K",
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] | [
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33,
33,
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33,
... | 160 | 2 | [
[
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],
[
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],
[
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],
[
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]... | {
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"beta": 90,
"gamma": 90
} | 61 | K3As7 | general_inorganic | false | null | 1.5521 | 0 | -0.34543 | false | null | null |
mp-680395 | [
"Li",
"As"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 160 | 2 | [
[
0.7798110246658325,
0.5427860021591187,
0.1942480057477951
],
[
0.013139000162482262,
0.2466769963502884,
0.14873500168323517
],
[
0.1193460002541542,
0.41921600699424744,
0.5184569954872131
],
[
0.22018900513648987,
0.9572139978408813,
0.694248020648956... | {
"a": 12.660346031188965,
"b": 12.745591163635254,
"c": 22.882368087768555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Li3As7 | general_inorganic | true | 48 | 1.5405 | 0.000924 | -0.352001 | false | [
"li"
] | null |
mp-680413 | [
"As",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
33,
33,
33,
33,
33,
... | 160 | 2 | [
[
0.8720420002937317,
0.7528570294380188,
0.9171029925346375
],
[
0.6232320070266724,
0.3939709961414337,
0.37053799629211426
],
[
0.7703930139541626,
0.16429199278354645,
0.2814509868621826
],
[
0.38325798511505127,
0.587457001209259,
0.42437198758125305
... | {
"a": 13.537755012512207,
"b": 16.284250259399414,
"c": 26.594335556030273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Rb3As7 | general_inorganic | false | null | 1.5816 | 0 | -0.356748 | false | null | null |
mp-680655 | [
"Ni",
"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,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 68 | 2 | [
[
0.1855659931898117,
0.8139269948005676,
0.49695900082588196
],
[
0.49980801343917847,
0.5010960102081299,
0.6912990212440491
],
[
0,
0.5,
0.5
],
[
0.3144339919090271,
0.3139269948005676,
0.49695900082588196
],
[
0.5001919865608215,
0.00109599... | {
"a": 9.134035110473633,
"b": 9.14649486541748,
"c": 12.367232322692871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | Zr7Ni10 | hard_negative | false | null | 0 | 0.013547 | -0.443147 | true | [
"metallic"
] | null |
mp-725199 | [
"O",
"U"
] | [
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6534780263900757,
0.473796010017395,
0.1620350033044815
],
[
0.1534779965877533,
0.026203999295830727,
0.8379650115966797
],
[
0.3465220034122467,
... | {
"a": 5.31654691696167,
"b": 6.093776226043701,
"c": 10.112585067749023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | UO4 | hard_negative | false | null | 0 | 0.368387 | -2.521356 | true | [
"oxide",
"metallic"
] | null |
mp-7373 | [
"As",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.04660686105489731,
0.6300371289253235,
0.8619927763938904
],
[
0.5466068387031555,
0.8699628710746765,
0.138007253408432
],
[
0.9533931612968445,
0.1300370991230011,
0.6380072236061096
],
[
0.4533931314945221,
0.3699629008769989,
0.361992746591568
],... | {
"a": 6.0338335037231445,
"b": 7.873241424560547,
"c": 8.09276294708252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | CdAs | hard_negative | false | null | 0.0919 | 0.015634 | -0.048477 | false | null | null |
mp-753 | [
"Zn",
"Sb"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
51,
51,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0.46076497435569763,
0.10378246009349823,
0.8734537363052368
],
[
0.9607649445533752,
0.39621755480766296,
0.12654629349708557
],
[
0.5392350554466248,
0.6037824749946594,
0.6265462636947632
],
[
0.03923502936959267,
0.8962175250053406,
0.373453706502914... | {
"a": 6.222743034362793,
"b": 7.733997344970703,
"c": 8.140168190002441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | ZnSb | hard_negative | false | null | 0.0282 | 0 | -0.061448 | false | null | null |
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