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-754382 | [
"He"
] | [
2
] | 1 | 1 | [
[
0,
0,
0
]
] | {
"a": 2.8283872604370117,
"b": 2.8283872604370117,
"c": 2.694469451904297,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | He | general_inorganic | false | null | 16.586399 | 0.003567 | 0.003567 | false | null | null |
mp-754417 | [
"H"
] | [
1
] | 1 | 1 | [
[
0,
0,
0.5
]
] | {
"a": 2.8506360054016113,
"b": 2.8506360054016113,
"c": 0.9841870069503784,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | H2 | hard_negative | false | null | 0 | 0.379025 | 0.379025 | true | [
"metallic"
] | null |
mp-1007760 | [
"Ge"
] | [
32,
32,
32,
32
] | 4 | 1 | [
[
0.6666666865348816,
0.3333333432674408,
0.06290125101804733
],
[
0.3333333432674408,
0.6666666865348816,
0.5629012584686279
],
[
0.6666666865348816,
0.3333333432674408,
0.43709874153137207
],
[
0.3333333432674408,
0.6666666865348816,
0.9370987415313721
... | {
"a": 3.9975857734680176,
"b": 3.9975857734680176,
"c": 6.5993781089782715,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ge | hard_negative | false | null | 0 | 0.016677 | 0.016677 | true | [
"metallic"
] | null |
mp-1008733 | [
"Ge"
] | [
32,
32
] | 2 | 1 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 2.9836061000823975,
"b": 2.9836061000823975,
"c": 4.727595806121826,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ge | hard_negative | false | null | 0 | 0.331138 | 0.331138 | true | [
"metallic"
] | null |
mp-1061298 | [
"N"
] | [
7,
7
] | 2 | 1 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 2.5194737911224365,
"b": 2.5194737911224365,
"c": 2.4460020065307617,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | N2 | hard_negative | false | null | 0 | 3.630318 | 3.630318 | true | [
"metallic"
] | null |
mp-10649 | [
"Si"
] | [
14,
14
] | 2 | 1 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 2.6655774116516113,
"b": 2.6655774116516113,
"c": 4.506269454956055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Si | hard_negative | false | null | 0 | 0.51295 | 0.51295 | true | [
"metallic"
] | null |
mp-1066100 | [
"O"
] | [
8,
8,
8,
8
] | 4 | 1 | [
[
0.3333333432674408,
0.6666666865348816,
0.32810330390930176
],
[
0.6666666865348816,
0.3333333432674408,
0.6718966960906982
],
[
0.6666666865348816,
0.3333333432674408,
0.8281033039093018
],
[
0.3333333432674408,
0.6666666865348816,
0.17189669609069824
... | {
"a": 2.4581944942474365,
"b": 2.4581944942474365,
"c": 7.807326316833496,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | O2 | hard_negative | false | null | 0 | 0.12571 | 0.12571 | true | [
"oxide",
"metallic"
] | null |
mp-1091415 | [
"Ge"
] | [
32,
32,
32,
32,
32,
32,
32,
32
] | 8 | 1 | [
[
0,
0,
0.4068511724472046
],
[
0,
0,
0.5931488275527954
],
[
0,
0,
0.9068511724472046
],
[
0,
0,
0.0931488424539566
],
[
0.3333333432674408,
0.6666666865348816,
0.34405842423439026
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 4.003115653991699,
"b": 4.003115653991699,
"c": 13.156706809997559,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ge | hard_negative | false | null | 0 | 0.006874 | 0.006874 | true | [
"metallic"
] | null |
mp-1120747 | [
"Si"
] | [
14,
14,
14,
14,
14,
14
] | 6 | 1 | [
[
0.6673645973205566,
0.8336822986602783,
0.25
],
[
0.8336822986602783,
0.16631770133972168,
0.75
],
[
0.16631770133972168,
0.33263540267944336,
0.25
],
[
0.8336822986602783,
0.6673645973205566,
0.75
],
[
0.33263540267944336,
0.1663177013397216... | {
"a": 5.087211608886719,
"b": 5.087211608886719,
"c": 4.253839015960693,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Si | hard_negative | false | null | 0 | 0.453742 | 0.453742 | true | [
"metallic"
] | null |
mp-1187761 | [
"Xe"
] | [
54,
54,
54,
54
] | 4 | 1 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.520934104919434,
"b": 4.520934104919434,
"c": 14.674173355102539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Xe | general_inorganic | false | null | 6.1794 | 0.001494 | 0.001494 | false | null | null |
mp-1203790 | [
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 68 | 1 | [
[
0.049940239638090134,
0.7193562388420105,
0.4354773461818695
],
[
0.2806437909603119,
0.33058401942253113,
0.4354773461818695
],
[
0.6694159507751465,
0.9500597715377808,
0.4354773461818695
],
[
0.2806437909603119,
0.9500597715377808,
0.4354773461818695
... | {
"a": 10.366630554199219,
"b": 10.366630554199219,
"c": 16.970272064208984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Si | general_inorganic | false | null | 1.36 | 0.084393 | 0.084393 | false | null | null |
mp-165 | [
"Si"
] | [
14,
14,
14,
14
] | 4 | 1 | [
[
0.3333333432674408,
0.6666666865348816,
0.06300950050354004
],
[
0.6666666865348816,
0.3333333432674408,
0.56300950050354
],
[
0.3333333432674408,
0.6666666865348816,
0.43699049949645996
],
[
0.6666666865348816,
0.3333333432674408,
0.93699049949646
]
] | {
"a": 3.83131742477417,
"b": 3.83131742477417,
"c": 6.332622051239014,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Si | general_inorganic | false | null | 0.4389 | 0.013607 | 0.013607 | false | null | null |
mp-23156 | [
"He"
] | [
2,
2
] | 2 | 1 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 2.8424723148345947,
"b": 2.8424723148345947,
"c": 4.62489652633667,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | He | general_inorganic | false | null | 17.7675 | 0.00151 | 0.00151 | false | null | null |
mp-23907 | [
"H"
] | [
1,
1
] | 2 | 1 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 3.900398015975952,
"b": 3.900398015975952,
"c": 6.355690956115723,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | H2 | general_inorganic | false | null | 7.4848 | 2.330814 | 2.330814 | false | null | null |
mp-24504 | [
"H"
] | [
1,
1,
1,
1
] | 4 | 1 | [
[
0.3333333432674408,
0.6666666865348816,
0.17649587988853455
],
[
0.6666666865348816,
0.3333333432674408,
0.6764959096908569
],
[
0.6666666865348816,
0.3333333432674408,
0.8235040903091431
],
[
0.3333333432674408,
0.6666666865348816,
0.32350412011146545
... | {
"a": 3.84013032913208,
"b": 3.84013032913208,
"c": 5.046661376953125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | H2 | general_inorganic | false | null | 8.0699 | 0.00244 | 0.00244 | false | null | null |
mp-567365 | [
"Kr"
] | [
36,
36
] | 2 | 1 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.149016857147217,
"b": 4.149016857147217,
"c": 6.745858192443848,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Kr | general_inorganic | false | null | 7.1771 | 0.00738 | 0.00738 | false | null | null |
mp-568145 | [
"Ar"
] | [
18,
18
] | 2 | 1 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 3.9861714839935303,
"b": 3.9861714839935303,
"c": 6.624858379364014,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ar | general_inorganic | false | null | 8.4898 | 0.003445 | 0.003445 | false | null | null |
mp-570510 | [
"Xe"
] | [
54,
54
] | 2 | 1 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.549396514892578,
"b": 4.549396514892578,
"c": 7.365001201629639,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Xe | general_inorganic | false | null | 6.1917 | 0.000158 | 0.000158 | false | null | null |
mp-606949 | [
"C"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 1 | [
[
0.6666666865348816,
0.3333333432674408,
0.632790744304657
],
[
0.6666666865348816,
0.3333333432674408,
0.13279084861278534
],
[
0.6666666865348816,
0.3333333432674408,
0.36720916628837585
],
[
0.6666666865348816,
0.3333333432674408,
0.867209255695343
]... | {
"a": 2.456249952316284,
"b": 2.456249952316284,
"c": 29.491878509521484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | C | hard_negative | false | null | 0 | 0.006065 | 0.006065 | true | [
"metallic"
] | null |
mp-611426 | [
"C"
] | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | 1 | [
[
0,
0,
0.5929129123687744
],
[
0.3333333432674408,
0.6666666865348816,
0.3444644808769226
],
[
0,
0,
0.4070870876312256
],
[
0.6666666865348816,
0.3333333432674408,
0.6555355191230774
],
[
0,
0,
0.9070870876312256
],
[
0.3333333432... | {
"a": 2.5100317001342773,
"b": 2.5100317001342773,
"c": 8.28026294708252,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | C | general_inorganic | false | null | 4.5218 | 0.122587 | 0.122587 | false | null | null |
mp-616440 | [
"C"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | 1 | [
[
0,
0,
0.9532899260520935
],
[
0.6666666865348816,
0.3333333432674408,
0.29740965366363525
],
[
0.3333333432674408,
0.6666666865348816,
0.7974096536636353
],
[
0.6666666865348816,
0.3333333432674408,
0.20259036123752594
],
[
0.3333333432674408,
... | {
"a": 2.513868570327759,
"b": 2.513868570327759,
"c": 16.503183364868164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | C | general_inorganic | false | null | 4.3668 | 0.117238 | 0.117238 | false | null | null |
mp-672233 | [
"N"
] | [
7,
7,
7,
7
] | 4 | 1 | [
[
0.3333333432674408,
0.6666666865348816,
0.3289300501346588
],
[
0.3333333432674408,
0.6666666865348816,
0.17106996476650238
],
[
0.6666666865348816,
0.3333333432674408,
0.8289300203323364
],
[
0.6666666865348816,
0.3333333432674408,
0.6710699796676636
... | {
"a": 4.167232990264893,
"b": 4.167232990264893,
"c": 7.006003379821777,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | N2 | general_inorganic | false | null | 6.5645 | 0.011451 | 0.011451 | false | null | null |
mp-80 | [
"Sb"
] | [
51,
51
] | 2 | 1 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 3.354532480239868,
"b": 3.354532480239868,
"c": 5.470160484313965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sb | hard_negative | false | null | 0 | 0.290332 | 0.290332 | true | [
"metallic"
] | null |
mp-976347 | [
"Kr"
] | [
36,
36,
36,
36
] | 4 | 1 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.131827354431152,
"b": 4.131827354431152,
"c": 13.399636268615723,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Kr | general_inorganic | false | null | 7.1523 | 0.007858 | 0.007858 | false | null | null |
mp-154 | [
"N"
] | [
7,
7,
7,
7,
7,
7,
7,
7
] | 8 | 1 | [
[
0.06390143930912018,
0.06390143930912018,
0.06390143930912018
],
[
0.43609854578971863,
0.936098575592041,
0.563901424407959
],
[
0.563901424407959,
0.43609854578971863,
0.936098575592041
],
[
0.936098575592041,
0.563901424407959,
0.43609854578971863
]... | {
"a": 5.815101623535156,
"b": 5.815101623535156,
"c": 5.815101623535156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | N2 | general_inorganic | false | null | 7.341 | 0 | 0 | false | null | null |
mp-672234 | [
"N"
] | [
7,
7,
7,
7
] | 4 | 1 | [
[
0.4767903685569763,
0.9767903685569763,
0.5232096314430237
],
[
0.9767903685569763,
0.5232096314430237,
0.4767903685569763
],
[
0.023209640756249428,
0.023209640756249428,
0.023209640756249428
],
[
0.5232096314430237,
0.4767903685569763,
0.97679036855697... | {
"a": 5.605408668518066,
"b": 5.605408668518066,
"c": 5.605408668518066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | N2 | general_inorganic | false | null | 2.9912 | 4.688205 | 4.688205 | false | null | null |
mp-999498 | [
"N"
] | [
7,
7,
7,
7,
7,
7,
7,
7
] | 8 | 1 | [
[
0.6658415794372559,
0.6658415794372559,
0.6658415794372559
],
[
0.33415842056274414,
0.8341584205627441,
0.6658415794372559
],
[
0.8341584205627441,
0.6658415794372559,
0.33415842056274414
],
[
0.16584157943725586,
0.8341584205627441,
0.33415842056274414... | {
"a": 3.780250072479248,
"b": 3.780250072479248,
"c": 3.780250072479248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 199 | N2 | general_inorganic | false | null | 3.9594 | 1.468057 | 1.468057 | false | null | null |
mp-1104795 | [
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 14 | 1 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.09411100298166275,
0.45784398913383484,
0.1737769991159439
],
[
0.9058889746665955,
0.5421559810638428,
0.8262230157852173
],
[
0.3074440062046051,
... | {
"a": 6.539787769317627,
"b": 9.03293228149414,
"c": 9.068563461303711,
"alpha": 98.3410873413086,
"beta": 109.18769836425781,
"gamma": 103.63336181640625
} | 2 | Sb | hard_negative | false | null | 0 | 0.333727 | 0.333727 | true | [
"metallic"
] | null |
mp-118 | [
"P"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 1 | [
[
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[
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} | 2 | P | general_inorganic | false | null | 3.6113 | 0.156395 | 0.156395 | false | null | null |
mp-1198724 | [
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} | 2 | P | general_inorganic | false | null | 1.9259 | 0.002171 | 0.002171 | false | null | null |
mp-561513 | [
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[
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... | {
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"alpha": 95.38538360595703,
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} | 2 | S | general_inorganic | false | null | 2.4646 | 0.018546 | 0.018546 | false | [
"sulfide"
] | null |
mp-1196985 | [
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5
] | 48 | 1 | [
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... | {
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"alpha": 90,
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"gamma": 90
} | 200 | B | hard_negative | false | null | 0 | 0.214575 | 0.214575 | true | [
"metallic"
] | null |
mp-25 | [
"N"
] | [
7,
7,
7,
7,
7,
7,
7,
7
] | 8 | 1 | [
[
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[
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"alpha": 90,
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} | 205 | N2 | general_inorganic | false | null | 7.3685 | 0.001783 | 0.001783 | false | null | null |
mp-1080106 | [
"Ge"
] | [
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32,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 1 | [
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[
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"alpha": 90,
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} | 206 | Ge | hard_negative | false | null | 0 | 0.165288 | 0.165288 | true | [
"metallic"
] | null |
mp-168 | [
"Si"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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] | 16 | 1 | [
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... | {
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"alpha": 90,
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} | 206 | Si | hard_negative | false | null | 0 | 0.160021 | 0.160021 | true | [
"metallic"
] | null |
mp-24 | [
"C"
] | [
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6,
6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
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] | 16 | 1 | [
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[
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"alpha": 90,
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} | 206 | C | general_inorganic | false | null | 2.407 | 0.834974 | 0.834974 | false | null | null |
mp-1018088 | [
"C"
] | [
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6,
6,
6,
6,
6,
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6
] | 8 | 1 | [
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[
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[
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0... | {
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"alpha": 90,
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"gamma": 90
} | 214 | C | hard_negative | false | null | 0 | 1.306077 | 1.306077 | true | [
"metallic"
] | null |
mp-1080711 | [
"N"
] | [
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7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 1 | [
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[
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 217 | N2 | hard_negative | false | null | 0 | 1.914221 | 1.914221 | true | [
"metallic"
] | null |
mp-1192619 | [
"C"
] | [
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6,
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6,
6,
6,
6,
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6,
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] | 58 | 1 | [
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[
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"alpha": 90,
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} | 217 | C | hard_negative | false | null | 0.0668 | 1.92029 | 1.92029 | false | null | null |
mp-1200830 | [
"Si"
] | [
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14,
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14,
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14,
14,
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14,
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14,
14,
14,
... | 82 | 1 | [
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],
[
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"alpha": 90,
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} | 217 | Si | general_inorganic | false | null | 1.0735 | 0.143261 | 0.143261 | false | null | null |
mp-971661 | [
"Si"
] | [
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14,
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14,
14,
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14,
14,
14,
14,
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14,
14,
14
] | 46 | 1 | [
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[
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],
[
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0.143298268318176... | {
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"alpha": 90,
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"gamma": 90
} | 217 | Si | general_inorganic | false | null | 1.3722 | 0.107477 | 0.107477 | false | null | null |
mp-10 | [
"As"
] | [
33
] | 1 | 1 | [
[
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0.5,
0.5
]
] | {
"a": 2.703681707382202,
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"c": 2.703681707382202,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | As | hard_negative | false | null | 0 | 0.112397 | 0.112397 | true | [
"metallic"
] | null |
mp-1062055 | [
"Br"
] | [
35,
35,
35
] | 3 | 1 | [
[
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0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
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"c": 4.597640514373779,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Br | hard_negative | false | null | 0 | 0.600182 | 0.600182 | true | [
"halide",
"metallic"
] | null |
mp-10654 | [
"Te"
] | [
52
] | 1 | 1 | [
[
0.5,
0.5,
0.5
]
] | {
"a": 3.187817096710205,
"b": 3.187817096710205,
"c": 3.187817096710205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Te | hard_negative | false | null | 0 | 0.046552 | 0.046552 | true | [
"metallic"
] | null |
mp-10869 | [
"S"
] | [
16
] | 1 | 1 | [
[
0,
0,
0
]
] | {
"a": 2.578550338745117,
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"c": 2.578550338745117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | S | hard_negative | false | null | 0 | 0.626441 | 0.626441 | true | [
"sulfide",
"metallic"
] | null |
mp-1188817 | [
"C"
] | [
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 1 | [
[
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],
[
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[
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[
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],
[
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... | {
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"c": 5.183609485626221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | C | hard_negative | false | null | 0 | 0.765224 | 0.765224 | true | [
"metallic"
] | null |
mp-133 | [
"Sb"
] | [
51
] | 1 | 1 | [
[
0,
0,
0
]
] | {
"a": 3.083343505859375,
"b": 3.083343505859375,
"c": 3.083343505859375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sb | hard_negative | false | null | 0 | 0.046442 | 0.046442 | true | [
"metallic"
] | null |
mp-53 | [
"P"
] | [
15
] | 1 | 1 | [
[
0.5,
0.5,
0.5
]
] | {
"a": 2.4298222064971924,
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"c": 2.4298222064971924,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | P | hard_negative | false | null | 0 | 0.143651 | 0.143651 | true | [
"metallic"
] | null |
mp-7755 | [
"Se"
] | [
34
] | 1 | 1 | [
[
0,
0,
0
]
] | {
"a": 2.810563087463379,
"b": 2.810563087463379,
"c": 2.810563087463379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Se | hard_negative | false | null | 0 | 0.254081 | 0.254081 | true | [
"metallic"
] | null |
mp-998866 | [
"C"
] | [
6
] | 1 | 1 | [
[
0,
0,
0
]
] | {
"a": 1.7768927812576294,
"b": 1.7768927812576294,
"c": 1.7768927812576294,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | C | hard_negative | false | null | 0 | 2.756673 | 2.756673 | true | [
"metallic"
] | null |
mp-21848 | [
"F"
] | [
9,
9,
9,
9,
9,
9,
9,
9
] | 8 | 1 | [
[
0,
0,
0
],
[
0.5,
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0.5
],
[
0.25,
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0
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[
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[
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[
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[
0,
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0.5
],
[
0,
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0.5
]
] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | F2 | hard_negative | false | null | 0 | 0.779028 | 0.779028 | true | [
"halide",
"metallic"
] | null |
mp-971662 | [
"Si"
] | [
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14,
14,
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14,
14,
14,
14,
14,
14,
14,
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] | 46 | 1 | [
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],
[
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],
... | {
"a": 10.180459976196289,
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"alpha": 90,
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"gamma": 90
} | 223 | Si | general_inorganic | false | null | 1.4428 | 0.09185 | 0.09185 | false | null | null |
mp-10630 | [
"Sb"
] | [
51,
51,
51,
51
] | 4 | 1 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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]
] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sb | hard_negative | false | null | 0 | 0.328351 | 0.328351 | true | [
"metallic"
] | null |
mp-1096826 | [
"As"
] | [
33,
33,
33,
33
] | 4 | 1 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.266635894775391,
"b": 4.266635894775391,
"c": 4.266635894775391,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | As | hard_negative | false | null | 0 | 0.558594 | 0.558594 | true | [
"metallic"
] | null |
mp-111 | [
"Ne"
] | [
10,
10,
10,
10
] | 4 | 1 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.195019721984863,
"b": 4.195019721984863,
"c": 4.195019721984863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ne | general_inorganic | false | null | 11.6898 | 0 | 0 | false | null | null |
mp-1202723 | [
"B"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 48 | 1 | [
[
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],
[
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... | {
"a": 7.388566017150879,
"b": 7.388566017150879,
"c": 7.388566017150879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | B | hard_negative | false | null | 0 | 0.321431 | 0.321431 | true | [
"metallic"
] | null |
mp-12093 | [
"Ge"
] | [
32,
32,
32,
32
] | 4 | 1 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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0.5,
0
]
] | {
"a": 4.196721076965332,
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"c": 4.196721076965332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ge | hard_negative | false | null | 0 | 0.334029 | 0.334029 | true | [
"metallic"
] | null |
mp-27 | [
"Si"
] | [
14,
14,
14,
14
] | 4 | 1 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8216609954833984,
"b": 3.8216609954833984,
"c": 3.8216609954833984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Si | hard_negative | false | null | 0 | 0.531566 | 0.531566 | true | [
"metallic"
] | null |
mp-611517 | [
"Xe"
] | [
54,
54,
54,
54
] | 4 | 1 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.4929351806640625,
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"c": 6.4929351806640625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Xe | general_inorganic | false | null | 6.2094 | 0.005781 | 0.005781 | false | null | null |
mp-612118 | [
"Kr"
] | [
36,
36,
36,
36
] | 4 | 1 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.793028831481934,
"b": 5.793028831481934,
"c": 5.793028831481934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Kr | general_inorganic | false | null | 7.1828 | 0.00757 | 0.00757 | false | null | null |
mp-614456 | [
"He"
] | [
2,
2,
2,
2
] | 4 | 1 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9838569164276123,
"b": 3.9838569164276123,
"c": 3.9838569164276123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | He | general_inorganic | false | null | 17.891399 | 0.002673 | 0.002673 | false | null | null |
mp-674158 | [
"P"
] | [
15,
15,
15,
15
] | 4 | 1 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.857943058013916,
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"c": 7.857943058013916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | P | general_inorganic | false | null | 2.0034 | 3.517775 | 3.517775 | false | null | null |
mp-684673 | [
"S"
] | [
16,
16,
16,
16
] | 4 | 1 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9887006282806396,
"b": 3.9887006282806396,
"c": 3.9887006282806396,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | S | hard_negative | false | null | 0 | 1.301283 | 1.301283 | true | [
"sulfide",
"metallic"
] | null |
mp-721759 | [
"N"
] | [
7,
7,
7,
7
] | 4 | 1 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.107617139816284,
"b": 3.107617139816284,
"c": 3.107617139816284,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | N2 | hard_negative | false | null | 0 | 4.506579 | 4.506579 | true | [
"metallic"
] | null |
mp-998861 | [
"Br"
] | [
35,
35,
35,
35
] | 4 | 1 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.692147731781006,
"b": 4.692147731781006,
"c": 4.692147731781006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Br | hard_negative | false | null | 0 | 0.666281 | 0.666281 | true | [
"halide",
"metallic"
] | null |
mp-1057818 | [
"O"
] | [
8,
8,
8,
8,
8,
8,
8,
8
] | 8 | 1 | [
[
0.25,
0.75,
0.75
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[
0,
0,
0
],
[
0.25,
0.25,
0.25
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[
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[
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[
0.5,
0,
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[
0.75,
0.25,
0.75
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[
0.5,
0.5,
0
]
] | {
"a": 4.341712951660156,
"b": 4.341712951660156,
"c": 4.341712951660156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | O2 | hard_negative | false | null | 0 | 1.880841 | 1.880841 | true | [
"oxide",
"metallic"
] | null |
mp-1197020 | [
"Ge"
] | [
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32,
32,
32,
32,
32,
32,
32,
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32,
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32,
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32,
32,
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32,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 136 | 1 | [
[
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[
0,
0,
0
],
[
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[
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[
... | {
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"c": 15.393234252929688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ge | hard_negative | false | null | 0 | 0.326884 | 0.326884 | true | [
"metallic"
] | null |
mp-12771 | [
"Se"
] | [
34,
34,
34,
34,
34,
34,
34,
34
] | 8 | 1 | [
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
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[
0,
0.5,
0
],
[
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[
0.5,
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0
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[
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0.25
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[
0.5,
0.5,
0.5
],
[
0.75,
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0.75
]
] | {
"a": 6.251132965087891,
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"c": 6.251132965087891,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Se | hard_negative | false | null | 0 | 0.514121 | 0.514121 | true | [
"metallic"
] | null |
mp-149 | [
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14
] | 8 | 1 | [
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
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[
0,
0,
0
],
[
0.25,
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],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
]
] | {
"a": 5.443702220916748,
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"c": 5.443702220916748,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Si | general_inorganic | false | null | 0.6105 | 0 | 0 | false | null | null |
mp-16220 | [
"Si"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
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14,
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14,
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14,
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14,
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14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 136 | 1 | [
[
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],
[
0.25,
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],
[
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],
[
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],
[
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0.3607427179813385,
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],
[
... | {
"a": 14.677135467529297,
"b": 14.677135467529297,
"c": 14.677135467529297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Si | general_inorganic | false | null | 0.5334 | 0.393193 | 0.393193 | false | null | null |
mp-32 | [
"Ge"
] | [
32,
32,
32,
32,
32,
32,
32,
32
] | 8 | 1 | [
[
0,
0,
0.5
],
[
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[
0,
0.5,
0
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[
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[
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[
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0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.674854278564453,
"b": 5.674854278564453,
"c": 5.674854278564453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ge | hard_negative | false | null | 0 | 0 | 0 | true | [
"metallic"
] | null |
mp-1014212 | [
"Si"
] | [
14,
14
] | 2 | 1 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.02665114402771,
"b": 3.02665114402771,
"c": 3.02665114402771,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Si | hard_negative | false | null | 0 | 0.525496 | 0.525496 | true | [
"metallic"
] | null |
mp-1063988 | [
"S"
] | [
16,
16
] | 2 | 1 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.15047025680542,
"b": 3.15047025680542,
"c": 3.15047025680542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | S | hard_negative | false | null | 0 | 1.137484 | 1.137484 | true | [
"sulfide",
"metallic"
] | null |
mp-1072544 | [
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 1 | [
[
0.5,
0,
0.75
],
[
0.5,
0.75,
0
],
[
0.75,
0,
0.5
],
[
0,
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],
[
0,
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],
[
0.75,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0,
0.25,
0.5
],
[
0.25,
0.5,
0
],
[
0.5,... | {
"a": 6.672166347503662,
"b": 6.672166347503662,
"c": 6.672166347503662,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Si | general_inorganic | false | null | 0.1444 | 0.222399 | 0.222399 | false | null | null |
mp-119 | [
"Se"
] | [
34,
34
] | 2 | 1 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4068973064422607,
"b": 3.4068973064422607,
"c": 3.4068973064422607,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Se | hard_negative | false | null | 0 | 0.595627 | 0.595627 | true | [
"metallic"
] | null |
mp-570002 | [
"C"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | 1 | [
[
0.33734652400016785,
0.6626535058021545,
0.6626535058021545
],
[
0.33734652400016785,
0.33734652400016785,
0.33734652400016785
],
[
0.6626535058021545,
0.33734652400016785,
0.6626535058021545
],
[
0.16265347599983215,
0.16265347599983215,
0.8373464941978... | {
"a": 4.84343957901001,
"b": 4.84343957901001,
"c": 4.84343957901001,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | C | general_inorganic | false | null | 3.0059 | 0.765541 | 0.765541 | false | null | null |
mp-632250 | [
"H"
] | [
1,
1
] | 2 | 1 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.210000038146973,
"b": 5.210000038146973,
"c": 5.210000038146973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | H2 | general_inorganic | false | null | 7.4222 | 2.332232 | 2.332232 | false | null | null |
mp-673171 | [
"Br"
] | [
35,
35
] | 2 | 1 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7523159980773926,
"b": 3.7523159980773926,
"c": 3.7523159980773926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Br | hard_negative | false | null | 0 | 0.629577 | 0.629577 | true | [
"halide",
"metallic"
] | null |
mp-684663 | [
"I"
] | [
53,
53
] | 2 | 1 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.178750991821289,
"b": 4.178750991821289,
"c": 4.178750991821289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | I | hard_negative | false | null | 0 | 0.445667 | 0.445667 | true | [
"halide",
"metallic"
] | null |
mp-7761 | [
"Sb"
] | [
51,
51
] | 2 | 1 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7426817417144775,
"b": 3.7426817417144775,
"c": 3.7426817417144775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Sb | hard_negative | false | null | 0 | 0.238525 | 0.238525 | true | [
"metallic"
] | null |
mp-974400 | [
"Kr"
] | [
36,
36
] | 2 | 1 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.822628498077393,
"b": 4.822628498077393,
"c": 4.822628498077393,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Kr | general_inorganic | false | null | 7.1667 | 0.013855 | 0.013855 | false | null | null |
mp-998883 | [
"Ge"
] | [
32,
32
] | 2 | 1 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.31347393989563,
"b": 3.31347393989563,
"c": 3.31347393989563,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Ge | hard_negative | false | null | 0 | 0.33949 | 0.33949 | true | [
"metallic"
] | null |
mp-1178952 | [
"Te"
] | [
52,
52,
52,
52
] | 4 | 1 | [
[
0.5,
0.5452709794044495,
0.7608140110969543
],
[
0.5,
0.45472899079322815,
0.26081401109695435
],
[
0.5,
0.9874680042266846,
0.009185999631881714
],
[
0.5,
0.012532000429928303,
0.5091860294342041
]
] | {
"a": 3.1307690143585205,
"b": 4.742908000946045,
"c": 8.985612869262695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | Te | hard_negative | false | null | 0 | 0.049136 | 0.049136 | true | [
"metallic"
] | null |
mp-561370 | [
"S"
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... | 88 | 1 | [
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[
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"beta": 90,
"gamma": 90
} | 29 | S | general_inorganic | false | null | 2.4117 | 0.02774 | 0.02774 | false | [
"sulfide"
] | null |
mp-1196831 | [
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... | 80 | 1 | [
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[
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"alpha": 90,
"beta": 111.2327651977539,
"gamma": 90
} | 3 | S | general_inorganic | false | null | 2.3162 | 0.010509 | 0.010509 | false | [
"sulfide"
] | null |
mp-557869 | [
"S"
] | [
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16,
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16,
16
] | 48 | 1 | [
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[
0.6505262851715088,
0.08066388964653015,
0.7537145614624... | {
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"alpha": 90,
"beta": 96.42092895507812,
"gamma": 90
} | 4 | S | general_inorganic | false | null | 2.3843 | 0.000372 | 0.000372 | false | [
"sulfide"
] | null |
mp-731594 | [
"C"
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6,
6,
6,
6,
6,
6,
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6,
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6
] | 28 | 1 | [
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[
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[
0.9232630133628845,
0.9267079830169678,
0.3446280062198639... | {
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"c": 9.462722778320312,
"alpha": 90,
"beta": 98.22659301757812,
"gamma": 90
} | 4 | C | general_inorganic | false | null | 1.6358 | 1.501155 | 1.501155 | false | null | null |
mp-738409 | [
"H"
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1,
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1,
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1
] | 32 | 1 | [
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[
0.9839576482772827,
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0.1864422708749771
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[
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... | {
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} | 4 | H2 | general_inorganic | false | null | 8.1865 | 0.002715 | 0.002715 | false | null | null |
mp-2646980 | [
"C"
] | [
6,
6,
6,
6,
6,
6
] | 6 | 1 | [
[
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0.5,
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0
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[
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] | {
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"alpha": 90,
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} | 47 | C | hard_negative | false | null | 0 | 0.642656 | 0.642656 | true | [
"metallic"
] | null |
mp-666931 | [
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... | 64 | 1 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 5 | S | general_inorganic | false | null | 2.6034 | 0.020726 | 0.020726 | false | [
"sulfide"
] | null |
mp-105 | [
"Te"
] | [
52,
52,
52,
52
] | 4 | 1 | [
[
0.5,
0.5206230878829956,
0.75
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[
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0.25
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[
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0
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[
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] | {
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"c": 9.21401596069336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | Te | hard_negative | false | null | 0 | 0.078497 | 0.078497 | true | [
"metallic"
] | null |
mp-1014013 | [
"P"
] | [
15,
15,
15,
15
] | 4 | 1 | [
[
0,
0.5921507477760315,
0.9702614545822144
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[
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[
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[
0.5,
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]
] | {
"a": 3.2837276458740234,
"b": 4.632084846496582,
"c": 34.857032775878906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 53 | P | general_inorganic | false | null | 0.8832 | 0.053987 | 0.053987 | false | null | null |
mp-1189505 | [
"N"
] | [
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 1 | [
[
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[
0,
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],
[
... | {
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"b": 9.460163116455078,
"c": 9.709648132324219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 53 | N2 | general_inorganic | false | null | 0.2718 | 2.177411 | 2.177411 | false | null | null |
mp-1147718 | [
"C"
] | [
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6,
6,
6,
6,
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6,
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6,
6,
6,
6,
6,
6,
6,
6,
6... | 120 | 1 | [
[
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],
[
0.4211289882659912,
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],
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],
[
0.5877400040626526,
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... | {
"a": 9.18666934967041,
"b": 10.201967239379883,
"c": 14.648838996887207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | C | general_inorganic | false | null | 0.9669 | 0.388693 | 0.388693 | false | null | null |
mp-1193675 | [
"B"
] | [
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5,
5,
5,
5,
5,
5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 28 | 1 | [
[
0.653127133846283,
0.9070999026298523,
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],
[
0.34687283635139465,
0.0929000973701477,
0.29187771677970886
],
[
0.15312716364860535,
0.5929000973701477,
0.20812228322029114
],
[
0.846872866153717,
0.4070999026298523,
0.20812228322029114... | {
"a": 5.031644344329834,
"b": 5.599652290344238,
"c": 6.938846588134766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | B | general_inorganic | false | null | 1.5133 | 0.029066 | 0.029066 | false | null | null |
mp-558014 | [
"S"
] | [
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 1 | [
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0.8880552649497986
],
[
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],
[
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0
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[
0.9923745393753052,
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0.1119447574019432
],
[
0.7667078375816345,
0.8693265318... | {
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"b": 9.269078254699707,
"c": 14.908868789672852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | S | general_inorganic | false | null | 2.1763 | 0.010299 | 0.010299 | false | [
"sulfide"
] | null |
mp-1094075 | [
"P"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 10 | 1 | [
[
0.8542036414146423,
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0.31040987372398376
],
[
0.827700674533844,
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0.6386004686355591
],
[
0.827700674533844,
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0.6386004686355591
],
[
0.8542036414146423,
0.41260573267936707,
0.31040987372398376
... | {
"a": 5.635117053985596,
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"c": 6.325654983520508,
"alpha": 90,
"beta": 104.65522003173828,
"gamma": 90
} | 6 | P | general_inorganic | false | null | 1.3059 | 0.086366 | 0.086366 | false | null | null |
mp-558964 | [
"S"
] | [
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16,
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16,
16,
16,
16,
16,
... | 80 | 1 | [
[
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[
0.6347051858901978,
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],
[
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0.4466872811317444
],
[
0.22614990174770355,
0.7041382789611816,
0.5533127188682556
... | {
"a": 8.940872192382812,
"b": 13.558147430419922,
"c": 18.81083869934082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 60 | S | general_inorganic | false | null | 2.5982 | 0.013946 | 0.013946 | false | [
"sulfide"
] | null |
mp-560602 | [
"O"
] | [
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 1 | [
[
0.7656855583190918,
0.3653576970100403,
0.01449820026755333
],
[
0.456219345331192,
0.9510571956634521,
0.6868257522583008
],
[
0.2656855285167694,
0.13464230298995972,
0.9855018258094788
],
[
0.7343144416809082,
0.6346423029899597,
0.5144981741905212
... | {
"a": 6.652597904205322,
"b": 6.768102169036865,
"c": 7.450437068939209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 61 | O2 | general_inorganic | false | null | 1.3241 | 0.411299 | 0.411299 | false | [
"oxide"
] | null |
mp-1176403 | [
"N"
] | [
7,
7,
7,
7
] | 4 | 1 | [
[
0.5267606973648071,
0.8587507605552673,
0.75
],
[
0.026760689914226532,
0.6412492394447327,
0.75
],
[
0.9732393026351929,
0.3587507903575897,
0.25
],
[
0.47323930263519287,
0.14124920964241028,
0.25
]
] | {
"a": 2.1735312938690186,
"b": 3.205716371536255,
"c": 6.2885613441467285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | N2 | hard_negative | false | null | 0 | 1.088252 | 1.088252 | true | [
"metallic"
] | null |
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