mp_id
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dict
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bool
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int32
0
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float32
0
17.9
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float32
0
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float32
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bool
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listlengths
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stringclasses
4 values
mp-1194773
[ "Si", "S" ]
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36
2
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{ "a": 7.4452619552612305, "b": 7.628446102142334, "c": 15.098495483398438, "alpha": 90, "beta": 101.88390350341797, "gamma": 90 }
14
SiS2
general_inorganic
false
null
2.8837
0.044429
-0.705371
false
[ "sulfide" ]
null
mp-1195
[ "P", "Ba" ]
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34
2
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{ "a": 6.567813396453857, "b": 13.147944450378418, "c": 12.129731178283691, "alpha": 90, "beta": 122.02606201171875, "gamma": 90 }
14
Ba3P14
general_inorganic
false
null
1.8931
0
-0.50608
false
null
null
mp-1195383
[ "O", "As" ]
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120
2
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{ "a": 11.215627670288086, "b": 14.050799369812012, "c": 13.911020278930664, "alpha": 90, "beta": 97.85855865478516, "gamma": 90 }
14
As2O3
general_inorganic
false
null
3.3787
0.007795
-1.618554
false
[ "oxide" ]
null
mp-1195560
[ "C", "F" ]
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64
2
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14
C3F5
general_inorganic
false
null
4.573
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false
[ "halide" ]
null
mp-1195922
[ "P", "Eu" ]
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2
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14
EuP7
general_inorganic
false
null
0.376
0
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false
null
null
mp-1196387
[ "I", "W" ]
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14
W3I8
general_inorganic
false
null
1.064
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null
mp-1196514
[ "S", "K" ]
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32
2
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14
KS3
general_inorganic
false
null
1.8889
0
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[ "sulfide" ]
null
mp-1196867
[ "N", "La" ]
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32
2
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14
LaN3
general_inorganic
false
null
0.4773
0.110657
-0.677038
false
null
null
mp-1197128
[ "O", "Bi" ]
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40
2
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14
Bi2O3
general_inorganic
false
null
2.4549
0.015649
-1.626079
false
[ "oxide" ]
null
mp-1197907
[ "Br", "W" ]
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56
2
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14
W2Br5
general_inorganic
false
null
0.8696
0.016084
-0.854211
false
[ "halide" ]
null
mp-1197923
[ "C", "O" ]
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126
2
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{ "a": 9.924281120300293, "b": 9.93822193145752, "c": 17.843896865844727, "alpha": 90, "beta": 123.45551300048828, "gamma": 90 }
14
C61O2
general_inorganic
false
null
1.2642
0.369118
0.284893
false
[ "oxide" ]
null
mp-1198133
[ "Si", "Y" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
36
2
[ [ 0.5082837343215942, 0.3204239308834076, 0.3986496925354004 ], [ 0.9917162656784058, 0.82042396068573, 0.6013503074645996 ], [ 0.49171629548072815, 0.67957603931427, 0.6013503074645996 ], [ 0.008283710107207298, 0.1795760542154312, 0.3986496925354004 ], [ 0.5250820517539978, 0.6836768388748169, 0.8986140489578247 ], [ 0.9749179482460022, 0.1836768239736557, 0.10138597339391708 ], [ 0.4749179184436798, 0.3163231611251831, 0.10138597339391708 ], [ 0.02508207969367504, 0.8163231611251831, 0.8986140489578247 ], [ 0.6749014854431152, 0.17802362143993378, 0.8788067698478699 ], [ 0.8250985145568848, 0.678023636341095, 0.12119323760271072 ], [ 0.32509851455688477, 0.821976363658905, 0.12119323760271072 ], [ 0.17490148544311523, 0.3219763934612274, 0.8788067698478699 ], [ 0.6413623094558716, 0.1628260761499405, 0.6183581352233887 ], [ 0.8586376905441284, 0.6628260612487793, 0.3816418945789337 ], [ 0.3586376905441284, 0.8371739387512207, 0.3816418945789337 ], [ 0.14136230945587158, 0.3371739387512207, 0.6183581352233887 ], [ 0.8256887793540955, 0.5037693381309509, 0.7461475729942322 ], [ 0.6743112206459045, 0.0037693199701607227, 0.25385239720344543 ], [ 0.17431122064590454, 0.49623069167137146, 0.25385239720344543 ], [ 0.32568877935409546, 0.9962306618690491, 0.7461475729942322 ], [ 0.8577302098274231, 0.4736957550048828, 0.9582158327102661 ], [ 0.6422697901725769, 0.9736957550048828, 0.041784148663282394 ], [ 0.1422697752714157, 0.5263042449951172, 0.041784148663282394 ], [ 0.3577302396297455, 0.02630423940718174, 0.9582158327102661 ], [ 0.7900550365447998, 0.46682289242744446, 0.5436367392539978 ], [ 0.7099449634552002, 0.9668228626251221, 0.4563632309436798 ], [ 0.2099449783563614, 0.5331771373748779, 0.4563632309436798 ], [ 0.2900550067424774, 0.03317711874842644, 0.5436367392539978 ], [ 0.9531904458999634, 0.1088438630104065, 0.7518730163574219 ], [ 0.5468095541000366, 0.6088438630104065, 0.24812698364257812 ], [ 0.04680953919887543, 0.8911561369895935, 0.24812698364257812 ], [ 0.4531904458999634, 0.3911561369895935, 0.7518730163574219 ], [ 0.7873970866203308, 0.3714905381202698, 0.24799120426177979 ], [ 0.7126029133796692, 0.8714905381202698, 0.7520087957382202 ], [ 0.21260294318199158, 0.6285094618797302, 0.7520087957382202 ], [ 0.2873970568180084, 0.12850946187973022, 0.24799120426177979 ] ]
{ "a": 7.529956817626953, "b": 7.677335739135742, "c": 14.669673919677734, "alpha": 90, "beta": 94.27286529541016, "gamma": 90 }
14
Y5Si4
hard_negative
false
null
0
0.010283
-0.837268
true
[ "metallic" ]
null
mp-1199270
[ "Sb", "Eu" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
40
2
[ [ 0.0005760000203736126, 0.2209099978208542, 0.25377601385116577 ], [ 0.9994239807128906, 0.7209100127220154, 0.24622400104999542 ], [ 0.9994239807128906, 0.7790899872779846, 0.7462239861488342 ], [ 0.0005760000203736126, 0.2790899872779846, 0.7537760138511658 ], [ 0.49819299578666687, 0.02837200090289116, 0.24792400002479553 ], [ 0.5018069744110107, 0.5283719897270203, 0.25207599997520447 ], [ 0.5018069744110107, 0.9716280102729797, 0.7520760297775269 ], [ 0.49819299578666687, 0.47162801027297974, 0.7479239702224731 ], [ 0.25245800614356995, 0.12410099804401398, 0.001724999980069697 ], [ 0.7475420236587524, 0.6241009831428528, 0.4982750117778778 ], [ 0.7475420236587524, 0.8758990168571472, 0.9982749819755554 ], [ 0.25245800614356995, 0.37589898705482483, 0.5017250180244446 ], [ 0.7508569955825806, 0.12674599885940552, 0.5039340257644653 ], [ 0.24914300441741943, 0.6267459988594055, 0.9960659742355347 ], [ 0.24914300441741943, 0.8732540011405945, 0.49606600403785706 ], [ 0.7508569955825806, 0.3732540011405945, 0.00393400015309453 ], [ 0.7560380101203918, 0.12173900008201599, 0.06958500295877457 ], [ 0.24396200478076935, 0.6217389702796936, 0.43041500449180603 ], [ 0.24396200478076935, 0.8782610297203064, 0.9304149746894836 ], [ 0.7560380101203918, 0.378260999917984, 0.5695850253105164 ], [ 0.949193000793457, 0.46325600147247314, 0.3424359858036041 ], [ 0.05080699920654297, 0.9632560014724731, 0.15756399929523468 ], [ 0.05080699920654297, 0.5367439985275269, 0.6575639843940735 ], [ 0.949193000793457, 0.036743998527526855, 0.8424360156059265 ], [ 0.9226149916648865, 0.9579859972000122, 0.3485279977321625 ], [ 0.07738500088453293, 0.4579859972000122, 0.15147200226783752 ], [ 0.07738500088453293, 0.042013999074697495, 0.6514719724655151 ], [ 0.9226149916648865, 0.5420140027999878, 0.8485280275344849 ], [ 0.4268139898777008, 0.29300400614738464, 0.1546259969472885 ], [ 0.5731859803199768, 0.7930039763450623, 0.3453739881515503 ], [ 0.5731859803199768, 0.7069960236549377, 0.8453739881515503 ], [ 0.4268139898777008, 0.20699599385261536, 0.6546260118484497 ], [ 0.5571569800376892, 0.2860189974308014, 0.3450450003147125 ], [ 0.4428429901599884, 0.7860190272331238, 0.15495499968528748 ], [ 0.4428429901599884, 0.7139809727668762, 0.6549550294876099 ], [ 0.5571569800376892, 0.2139810025691986, 0.8450449705123901 ], [ 0.25450798869132996, 0.1272280067205429, 0.43127501010894775 ], [ 0.7454919815063477, 0.6272280216217041, 0.06872499734163284 ], [ 0.7454919815063477, 0.8727719783782959, 0.5687249898910522 ], [ 0.25450798869132996, 0.3727720081806183, 0.9312750101089478 ] ]
{ "a": 6.613513946533203, "b": 12.636612892150879, "c": 14.849967956542969, "alpha": 90, "beta": 90.01213836669922, "gamma": 90 }
14
Eu2Sb3
hard_negative
false
null
0
0
-0.938136
true
[ "metallic" ]
null
mp-1199938
[ "P", "S" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
36
2
[ [ 0.9853345155715942, 0.18660691380500793, 0.3999875485897064 ], [ 0.014665470458567142, 0.6866068840026855, 0.10001245886087418 ], [ 0.014665470458567142, 0.8133931159973145, 0.600012481212616 ], [ 0.9853345155715942, 0.31339308619499207, 0.899987518787384 ], [ 0.6623337268829346, 0.797309398651123, 0.17940624058246613 ], [ 0.33766624331474304, 0.29730939865112305, 0.32059377431869507 ], [ 0.33766624331474304, 0.20269061625003815, 0.8205937743186951 ], [ 0.6623337268829346, 0.702690601348877, 0.6794062256813049 ], [ 0.9306079149246216, 0.27819329500198364, 0.056051019579172134 ], [ 0.06939207017421722, 0.7781932950019836, 0.44394898414611816 ], [ 0.06939207017421722, 0.7218067049980164, 0.9439489841461182 ], [ 0.9306079149246216, 0.22180670499801636, 0.5560510158538818 ], [ 0.6043329834938049, 0.764447033405304, 0.33539900183677673 ], [ 0.39566701650619507, 0.26444706320762634, 0.16460099816322327 ], [ 0.39566701650619507, 0.23555293679237366, 0.6646010279655457 ], [ 0.6043329834938049, 0.735552966594696, 0.8353989720344543 ], [ 0.8440259099006653, 0.6631308794021606, 0.3924413025379181 ], [ 0.1559741050004959, 0.16313089430332184, 0.10755869001150131 ], [ 0.1559741050004959, 0.33686912059783936, 0.6075586676597595 ], [ 0.8440259099006653, 0.8368691205978394, 0.8924413323402405 ], [ 0.9677146673202515, 0.8517915606498718, 0.17544719576835632 ], [ 0.03228532895445824, 0.3517915606498718, 0.3245528042316437 ], [ 0.03228532895445824, 0.14820842444896698, 0.8245527744293213 ], [ 0.9677146673202515, 0.6482084393501282, 0.6754472255706787 ], [ 0.7117140293121338, 0.630767285823822, 0.1058044508099556 ], [ 0.2882859706878662, 0.13076730072498322, 0.394195556640625 ], [ 0.2882859706878662, 0.369232714176178, 0.894195556640625 ], [ 0.7117140293121338, 0.869232714176178, 0.605804443359375 ], [ 0.7769463658332825, 0.07913722842931747, 0.34680959582328796 ], [ 0.22305366396903992, 0.5791372060775757, 0.15319040417671204 ], [ 0.22305366396903992, 0.9208627939224243, 0.6531903743743896 ], [ 0.7769463658332825, 0.42086276412010193, 0.8468096256256104 ], [ 0.4556652009487152, 0.9021813273429871, 0.12130510807037354 ], [ 0.5443348288536072, 0.40218132734298706, 0.37869489192962646 ], [ 0.5443348288536072, 0.09781868010759354, 0.8786948919296265 ], [ 0.4556652009487152, 0.5978186726570129, 0.6213051080703735 ] ]
{ "a": 6.624617099761963, "b": 11.189948081970215, "c": 12.88276481628418, "alpha": 90, "beta": 94.06854248046875, "gamma": 90 }
14
P2S7
general_inorganic
false
null
2.1425
0
-0.174099
false
[ "sulfide" ]
null
mp-1200183
[ "B", "S" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
36
2
[ [ 0.7635700106620789, 0.02143700048327446, 0.09183499962091446 ], [ 0.23643000423908234, 0.5214369893074036, 0.40816500782966614 ], [ 0.23643000423908234, 0.9785630106925964, 0.9081649780273438 ], [ 0.7635700106620789, 0.47856301069259644, 0.5918350219726562 ], [ 0.8340359926223755, 0.023236999288201332, 0.2762700021266937 ], [ 0.1659640073776245, 0.5232369899749756, 0.22372999787330627 ], [ 0.1659640073776245, 0.9767630100250244, 0.7237300276756287 ], [ 0.8340359926223755, 0.4767630100250244, 0.7762699723243713 ], [ 0.6204109787940979, 0.2560279965400696, 0.16510899364948273 ], [ 0.3795889914035797, 0.7560279965400696, 0.3348909914493561 ], [ 0.3795889914035797, 0.7439720034599304, 0.8348910212516785 ], [ 0.6204109787940979, 0.24397200345993042, 0.6651089787483215 ], [ 0.713729977607727, 0.19755899906158447, 0.27376100420951843 ], [ 0.28626999258995056, 0.6975589990615845, 0.22623899579048157 ], [ 0.28626999258995056, 0.8024410009384155, 0.726239025592804 ], [ 0.713729977607727, 0.3024410009384155, 0.773760974407196 ], [ 0.6335390210151672, 0.1854429990053177, 0.06777100265026093 ], [ 0.36646100878715515, 0.6854429841041565, 0.43222901225090027 ], [ 0.36646100878715515, 0.8145570158958435, 0.9322289824485779 ], [ 0.6335390210151672, 0.3145569860935211, 0.5677710175514221 ], [ 0.8708009719848633, 0.9149180054664612, 0.1916929930448532 ], [ 0.12919899821281433, 0.4149180054664612, 0.3083069920539856 ], [ 0.12919899821281433, 0.08508200198411942, 0.8083069920539856 ], [ 0.8708009719848633, 0.5850819945335388, 0.6916930079460144 ], [ 0.7905020117759705, 0.9518769979476929, 0.0030519999563694 ], [ 0.20949800312519073, 0.45187699794769287, 0.4969480037689209 ], [ 0.20949800312519073, 0.04812299832701683, 0.9969480037689209 ], [ 0.7905020117759705, 0.5481230020523071, 0.5030519962310791 ], [ 0.9326789975166321, 0.9505730271339417, 0.3788909912109375 ], [ 0.06732100248336792, 0.45057299733161926, 0.1211090013384819 ], [ 0.06732100248336792, 0.04942699894309044, 0.6211090087890625 ], [ 0.9326789975166321, 0.5494269728660583, 0.8788909912109375 ], [ 0.49598199129104614, 0.40735799074172974, 0.15311799943447113 ], [ 0.5040180087089539, 0.9073579907417297, 0.3468819856643677 ], [ 0.5040180087089539, 0.5926420092582703, 0.8468819856643677 ], [ 0.49598199129104614, 0.09264200180768967, 0.6531180143356323 ] ]
{ "a": 13.943168640136719, "b": 4.231718063354492, "c": 17.55307388305664, "alpha": 90, "beta": 114.80883026123047, "gamma": 90 }
14
BS2
hard_negative
false
null
0
0.424037
-0.304933
true
[ "sulfide", "metallic" ]
null
mp-12003
[ "Al", "Ir" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 77, 77, 77, 77 ]
22
2
[ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0.7133617401123047, 0.6037071347236633, 0.03887537121772766 ], [ 0.2866382598876953, 0.10370712727308273, 0.46112462878227234 ], [ 0.903010904788971, 0.5200046896934509, 0.7722386121749878 ], [ 0.09698911011219025, 0.020004689693450928, 0.7277613878250122 ], [ 0.09698911011219025, 0.4799953103065491, 0.2277613878250122 ], [ 0.903010904788971, 0.9799953103065491, 0.2722386121749878 ], [ 0.8879469037055969, 0.30686235427856445, 0.4980556070804596 ], [ 0.11205308884382248, 0.8068623542785645, 0.0019443799974396825 ], [ 0.11205308884382248, 0.6931376457214355, 0.501944363117218 ], [ 0.8879469037055969, 0.19313764572143555, 0.998055636882782 ], [ 0.5992716550827026, 0.21476949751377106, 0.7261156439781189 ], [ 0.40072834491729736, 0.7147694826126099, 0.7738843560218811 ], [ 0.40072834491729736, 0.7852305173873901, 0.2738843560218811 ], [ 0.5992716550827026, 0.28523048758506775, 0.2261156290769577 ], [ 0.7133617401123047, 0.8962928652763367, 0.5388753414154053 ], [ 0.2866382598876953, 0.39629286527633667, 0.9611246585845947 ], [ 0.7636438012123108, 0.6233065128326416, 0.33108991384506226 ], [ 0.2363562136888504, 0.12330654263496399, 0.16891008615493774 ], [ 0.2363562136888504, 0.376693457365036, 0.6689100861549377 ], [ 0.7636438012123108, 0.8766934871673584, 0.8310899138450623 ] ]
{ "a": 6.350642681121826, "b": 6.433133125305176, "c": 8.696090698242188, "alpha": 90, "beta": 95.14059448242188, "gamma": 90 }
14
Al9Ir2
hard_negative
false
null
0
0
-0.565897
true
[ "metallic" ]
null
mp-1200550
[ "N", "P" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
44
2
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14
P4N7
hard_negative
false
null
0
0.122462
-0.352566
true
[ "metallic" ]
null
mp-1200885
[ "C", "Y" ]
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44
2
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{ "a": 3.7055230140686035, "b": 12.60303020477295, "c": 13.775869369506836, "alpha": 90, "beta": 98.76410675048828, "gamma": 90 }
14
Y4C7
general_inorganic
false
null
0.585
0
-0.262736
false
null
null
mp-1201299
[ "O", "P" ]
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44
2
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14
P2O9
general_inorganic
false
null
0.2226
0.543816
-1.014668
false
[ "oxide", "phosphate" ]
null
mp-1201560
[ "P", "Pb" ]
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32
2
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14
P7Pb
general_inorganic
false
null
0.877
0
-0.030557
false
null
null
mp-1201738
[ "O", "Si" ]
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96
2
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{ "a": 7.22631311416626, "b": 24.998058319091797, "c": 7.252590656280518, "alpha": 90, "beta": 119.66737365722656, "gamma": 90 }
14
SiO2
general_inorganic
false
null
5.5295
0.051553
-3.221278
false
[ "oxide", "silicate" ]
null
mp-1203337
[ "C", "S" ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
56
2
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{ "a": 8.791705131530762, "b": 9.896648406982422, "c": 14.124835014343262, "alpha": 90, "beta": 103.3934555053711, "gamma": 90 }
14
C3S4
general_inorganic
false
null
1.4507
0.262707
0.262707
false
[ "sulfide" ]
null
mp-1203591
[ "Tc", "I" ]
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40
2
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{ "a": 14.253499984741211, "b": 7.004059791564941, "c": 16.865089416503906, "alpha": 90, "beta": 90.3148422241211, "gamma": 90 }
14
TcI4
hard_negative
false
null
0
0
-0.295391
true
[ "halide", "metallic" ]
null
mp-1204039
[ "Sb", "Cs" ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
32
2
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{ "a": 14.517633438110352, "b": 7.434621810913086, "c": 15.428668975830078, "alpha": 90, "beta": 113.36174011230469, "gamma": 90 }
14
CsSb
general_inorganic
false
null
0.5216
0.000387
-0.594721
false
null
null
mp-1204051
[ "O", "Na" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 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, 8, 8, 8, 8, 8, 8, 8, 8 ]
44
2
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{ "a": 5.202804088592529, "b": 11.25989818572998, "c": 12.775797843933105, "alpha": 90, "beta": 108.19737243652344, "gamma": 90 }
14
Na2O9
hard_negative
false
null
0
0.013285
-0.481839
true
[ "oxide", "metallic" ]
null
mp-1204579
[ "N", "O" ]
[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
64
2
[ [ 0.020552147179841995, 0.24456125497817993, 0.5125109553337097 ], [ 0.9794478416442871, 0.7445612549781799, 0.9874890446662903 ], [ 0.9794478416442871, 0.7554387450218201, 0.48748907446861267 ], [ 0.020552147179841995, 0.25543874502182007, 0.012510932981967926 ], [ 0.4770985245704651, 0.4103788435459137, 0.6363344192504883 ], [ 0.5229014754295349, 0.9103788137435913, 0.8636655807495117 ], [ 0.5229014754295349, 0.5896211862564087, 0.3636655807495117 ], [ 0.4770985245704651, 0.0896211713552475, 0.1363344043493271 ], [ 0.9737482070922852, 0.08143700659275055, 0.7417171597480774 ], [ 0.026251783594489098, 0.5814369916915894, 0.7582828402519226 ], [ 0.026251783594489098, 0.9185630083084106, 0.2582828402519226 ], [ 0.9737482070922852, 0.41856297850608826, 0.2417171746492386 ], [ 0.4728086292743683, 0.4274307191371918, 0.8885355591773987 ], [ 0.5271913409233093, 0.9274306893348694, 0.6114644408226013 ], [ 0.5271913409233093, 0.5725693106651306, 0.11146443337202072 ], [ 0.4728086292743683, 0.07256929576396942, 0.3885355591773987 ], [ 0.8940891027450562, 0.2364552617073059, 0.45358097553253174 ], [ 0.10591088980436325, 0.7364552617073059, 0.04641903191804886 ], [ 0.10591088980436325, 0.7635447382926941, 0.5464190244674683 ], [ 0.8940891027450562, 0.2635447382926941, 0.9535809755325317 ], [ 0.10350485891103745, 0.3649429976940155, 0.5326187014579773 ], [ 0.8964951634407043, 0.8649429678916931, 0.9673812985420227 ], [ 0.8964951634407043, 0.6350570321083069, 0.4673813283443451 ], [ 0.10350485891103745, 0.1350570023059845, 0.0326186828315258 ], [ 0.06737508624792099, 0.13073813915252686, 0.5524553060531616 ], [ 0.9326249361038208, 0.6307381391525269, 0.9475446939468384 ], [ 0.9326249361038208, 0.8692618608474731, 0.4475446939468384 ], [ 0.06737508624792099, 0.36926186084747314, 0.05245530977845192 ], [ 0.609314501285553, 0.3961690068244934, 0.5797579884529114 ], [ 0.3906855285167694, 0.8961690068244934, 0.9202420115470886 ], [ 0.3906855285167694, 0.6038309931755066, 0.42024198174476624 ], [ 0.609314501285553, 0.1038309782743454, 0.07975801825523376 ], [ 0.3977658748626709, 0.5333612561225891, 0.6532410979270935 ], [ 0.6022341251373291, 0.03336126357316971, 0.8467589020729065 ], [ 0.6022341251373291, 0.4666387438774109, 0.3467588722705841 ], [ 0.3977658748626709, 0.9666387438774109, 0.1532411128282547 ], [ 0.42024677991867065, 0.2997730076313019, 0.6772132515907288 ], [ 0.5797532200813293, 0.7997730374336243, 0.8227867484092712 ], [ 0.5797532200813293, 0.7002269625663757, 0.32278674840927124 ], [ 0.42024677991867065, 0.20022697746753693, 0.17721323668956757 ], [ 0.10896822810173035, 0.07960179448127747, 0.7978788018226624 ], [ 0.8910317420959473, 0.5796017646789551, 0.7021211981773376 ], [ 0.8910317420959473, 0.9203982353210449, 0.20212118327617645 ], [ 0.10896822810173035, 0.42039820551872253, 0.29787883162498474 ], [ 0.8884956240653992, 0.2010892629623413, 0.7202877998352051 ], [ 0.11150436103343964, 0.7010892629623413, 0.7797122001647949 ], [ 0.11150436103343964, 0.7989107370376587, 0.2797122001647949 ], [ 0.8884956240653992, 0.2989107370376587, 0.22028781473636627 ], [ 0.918624997138977, 0.9655646681785583, 0.7058336138725281 ], [ 0.08137501776218414, 0.46556466817855835, 0.7941663861274719 ], [ 0.08137501776218414, 0.03443532437086105, 0.2941663861274719 ], [ 0.918624997138977, 0.5344353318214417, 0.20583359897136688 ], [ 0.6047633290290833, 0.43091464042663574, 0.8312273621559143 ], [ 0.39523667097091675, 0.9309146404266357, 0.6687726378440857 ], [ 0.39523667097091675, 0.5690853595733643, 0.1687726378440857 ], [ 0.6047633290290833, 0.06908535957336426, 0.3312273621559143 ], [ 0.4181903600692749, 0.5457347631454468, 0.9226593375205994 ], [ 0.5818096399307251, 0.04573476314544678, 0.5773406624794006 ], [ 0.5818096399307251, 0.4542652368545532, 0.07734068483114243 ], [ 0.4181903600692749, 0.9542652368545532, 0.422659307718277 ], [ 0.39342090487480164, 0.30855780839920044, 0.9123156666755676 ], [ 0.6065791249275208, 0.8085578083992004, 0.5876843333244324 ], [ 0.6065791249275208, 0.6914421916007996, 0.08768435567617416 ], [ 0.39342090487480164, 0.19144217669963837, 0.41231563687324524 ] ]
{ "a": 6.1640238761901855, "b": 8.994420051574707, "c": 16.263015747070312, "alpha": 90, "beta": 90.08236694335938, "gamma": 90 }
14
NO3
general_inorganic
false
null
1.4467
0
-0.563584
false
[ "oxide" ]
null
mp-1205121
[ "Cs", "Bi" ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83 ]
32
2
[ [ 0.3634279668331146, 0.6280744075775146, 0.8764991164207458 ], [ 0.13657203316688538, 0.12807439267635345, 0.12350089848041534 ], [ 0.636572003364563, 0.37192559242248535, 0.12350089848041534 ], [ 0.863427996635437, 0.8719255924224854, 0.8764991164207458 ], [ 0.4699753224849701, 0.801682710647583, 0.6049810647964478 ], [ 0.030024690553545952, 0.3016826808452606, 0.39501890540122986 ], [ 0.5300247073173523, 0.19831730425357819, 0.39501890540122986 ], [ 0.9699752926826477, 0.698317289352417, 0.6049810647964478 ], [ 0.3147854506969452, 0.5773292183876038, 0.34159544110298157 ], [ 0.185214564204216, 0.07732918858528137, 0.6584045886993408 ], [ 0.6852145791053772, 0.42267081141471863, 0.6584045886993408 ], [ 0.8147854208946228, 0.9226707816123962, 0.34159544110298157 ], [ 0.45194175839424133, 0.8660584688186646, 0.15057536959648132 ], [ 0.04805824160575867, 0.36605843901634216, 0.8494246006011963 ], [ 0.5480582118034363, 0.13394154608249664, 0.8494246006011963 ], [ 0.9519417881965637, 0.6339415311813354, 0.15057536959648132 ], [ 0.312703013420105, 0.1491411179304123, 0.9334390759468079 ], [ 0.18729698657989502, 0.6491411328315735, 0.06656090915203094 ], [ 0.687296986579895, 0.8508588671684265, 0.06656090915203094 ], [ 0.812703013420105, 0.3508588671684265, 0.9334390759468079 ], [ 0.14702953398227692, 0.8861382603645325, 0.9005644917488098 ], [ 0.3529704809188843, 0.38613826036453247, 0.09943550825119019 ], [ 0.8529704809188843, 0.11386173218488693, 0.09943550825119019 ], [ 0.6470295190811157, 0.6138617396354675, 0.9005644917488098 ], [ 0.23218950629234314, 0.5649004578590393, 0.5969831943511963 ], [ 0.26781049370765686, 0.06490044295787811, 0.4030168056488037 ], [ 0.7678104639053345, 0.4350995719432831, 0.4030168056488037 ], [ 0.7321895360946655, 0.9350995421409607, 0.5969831943511963 ], [ 0.12696972489356995, 0.7972963452339172, 0.4292120635509491 ], [ 0.37303027510643005, 0.29729634523391724, 0.5707879662513733 ], [ 0.8730302453041077, 0.20270363986492157, 0.5707879662513733 ], [ 0.6269697546958923, 0.7027036547660828, 0.4292120635509491 ] ]
{ "a": 14.661354064941406, "b": 7.765190601348877, "c": 15.577004432678223, "alpha": 90, "beta": 113.30331420898438, "gamma": 90 }
14
CsBi
general_inorganic
false
null
0.2452
0
-0.51076
false
null
null
mp-1205372
[ "Cl", "V" ]
[ 23, 23, 23, 23, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
20
2
[ [ 0.24877630174160004, 0.9244774580001831, 0.3640405535697937 ], [ 0.7512236833572388, 0.4244774281978607, 0.1359594613313675 ], [ 0.7512236833572388, 0.07552255690097809, 0.6359594464302063 ], [ 0.24877630174160004, 0.5755225419998169, 0.8640405535697937 ], [ 0.30857548117637634, 0.6165128946304321, 0.4241836965084076 ], [ 0.6914244890213013, 0.11651291698217392, 0.07581630349159241 ], [ 0.6914244890213013, 0.3834870755672455, 0.5758163332939148 ], [ 0.30857548117637634, 0.8834871053695679, 0.9241836667060852 ], [ 0.1960773468017578, 0.07306376844644547, 0.5404606461524963 ], [ 0.8039226531982422, 0.5730637907981873, 0.9595393538475037 ], [ 0.8039226531982422, 0.9269362092018127, 0.4595393240451813 ], [ 0.1960773468017578, 0.42693623900413513, 0.040460675954818726 ], [ 0.4163888394832611, 0.08046127110719681, 0.30029284954071045 ], [ 0.5836111307144165, 0.5804612636566162, 0.19970715045928955 ], [ 0.5836111307144165, 0.9195387363433838, 0.6997071504592896 ], [ 0.4163888394832611, 0.4195387363433838, 0.8002928495407104 ], [ 0.07513739168643951, 0.9287301898002625, 0.1905006319284439 ], [ 0.9248626232147217, 0.42873015999794006, 0.3094993531703949 ], [ 0.9248626232147217, 0.07126983255147934, 0.8094993829727173 ], [ 0.07513739168643951, 0.5712698101997375, 0.6905006170272827 ] ]
{ "a": 9.776389122009277, "b": 6.50895357131958, "c": 9.842668533325195, "alpha": 90, "beta": 102.22613525390625, "gamma": 90 }
14
VCl4
hard_negative
false
null
0
0
-1.29806
true
[ "halide", "metallic" ]
null
mp-1207529
[ "Zr", "Pb" ]
[ 40, 40, 40, 40, 82, 82, 82, 82 ]
8
2
[ [ 0.9780439734458923, 0.8723940253257751, 0.7292060256004333 ], [ 0.021956000477075577, 0.12760600447654724, 0.27079400420188904 ], [ 0.021956000477075577, 0.37239399552345276, 0.7707939743995667 ], [ 0.9780439734458923, 0.6276059746742249, 0.22920599579811096 ], [ 0.48369601368904114, 0.6218330264091492, 0.7314040064811707 ], [ 0.5163040161132812, 0.3781670033931732, 0.26859599351882935 ], [ 0.5163040161132812, 0.12183299660682678, 0.7685959935188293 ], [ 0.48369601368904114, 0.8781669735908508, 0.23140400648117065 ] ]
{ "a": 4.046411514282227, "b": 8.769807815551758, "c": 6.939591407775879, "alpha": 90, "beta": 121.22053527832031, "gamma": 90 }
14
ZrPb
hard_negative
false
null
0
0.100572
-0.199635
true
[ "metallic" ]
null
mp-1207978
[ "C", "Tm" ]
[ 69, 69, 69, 69, 69, 69, 69, 69, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
22
2
[ [ 0.9435186386108398, 0.3388037383556366, 0.3389962613582611 ], [ 0.05648138001561165, 0.661196231842041, 0.6610037684440613 ], [ 0.05648138001561165, 0.838803768157959, 0.1610037386417389 ], [ 0.9435186386108398, 0.1611962467432022, 0.8389962315559387 ], [ 0.6334667205810547, 0.054802048951387405, 0.2596900761127472 ], [ 0.3665332496166229, 0.9451979398727417, 0.7403098940849304 ], [ 0.3665332496166229, 0.5548020601272583, 0.2403099089860916 ], [ 0.6334667205810547, 0.4451979398727417, 0.7596901059150696 ], [ 0.7326743006706238, 0.8962262868881226, 0.45029303431510925 ], [ 0.26732566952705383, 0.10377369821071625, 0.5497069954872131 ], [ 0.26732566952705383, 0.39622628688812256, 0.049706969410181046 ], [ 0.7326743006706238, 0.6037737131118774, 0.9502930045127869 ], [ 0.5345603227615356, 0.21457798779010773, 0.07557311654090881 ], [ 0.46543964743614197, 0.7854220271110535, 0.9244268536567688 ], [ 0.46543964743614197, 0.7145779728889465, 0.4244268834590912 ], [ 0.5345603227615356, 0.2854219973087311, 0.5755731463432312 ], [ 0.6220127940177917, 0.802972674369812, 0.45491689443588257 ], [ 0.37798720598220825, 0.1970273107290268, 0.5450831055641174 ], [ 0.37798720598220825, 0.3029727041721344, 0.04508310183882713 ], [ 0.6220127940177917, 0.697027325630188, 0.9549168944358826 ], [ 0, 0.5, 0.5 ], [ 0, 0, 0 ] ]
{ "a": 3.626164674758911, "b": 13.536191940307617, "c": 6.328684329986572, "alpha": 90, "beta": 105.04174041748047, "gamma": 90 }
14
Tm4C7
general_inorganic
false
null
0.3698
0
-0.498577
false
null
null
mp-1208546
[ "Al", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
86
2
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{ "a": 9.827094078063965, "b": 9.83234691619873, "c": 16.219465255737305, "alpha": 90, "beta": 116.37902069091797, "gamma": 90 }
14
Ta24Al19
hard_negative
false
null
0
0.000836
-0.315163
true
[ "metallic" ]
null
mp-1209849
[ "P", "Nd" ]
[ 60, 60, 60, 60, 15, 15, 15, 15, 15, 15, 15, 15 ]
12
2
[ [ 0.5802907347679138, 0.18505558371543884, 0.8579932451248169 ], [ 0.4197092354297638, 0.8149443864822388, 0.1420067548751831 ], [ 0.4197092354297638, 0.6850556135177612, 0.6420067548751831 ], [ 0.5802907347679138, 0.31494441628456116, 0.3579932451248169 ], [ 0.9665653109550476, 0.3381982445716858, 0.6623538136482239 ], [ 0.033434659242630005, 0.6618017554283142, 0.3376461863517761 ], [ 0.033434659242630005, 0.8381982445716858, 0.8376461863517761 ], [ 0.9665653109550476, 0.1618017554283142, 0.16235379874706268 ], [ 0.8057566285133362, 0.6206092238426208, 0.9541968703269958 ], [ 0.19424335658550262, 0.37939077615737915, 0.045803140848875046 ], [ 0.19424335658550262, 0.12060923129320145, 0.5458031296730042 ], [ 0.8057566285133362, 0.8793907761573792, 0.45419687032699585 ] ]
{ "a": 4.0379109382629395, "b": 6.586938381195068, "c": 10.144762992858887, "alpha": 90, "beta": 105.37325286865234, "gamma": 90 }
14
NdP2
hard_negative
false
null
0
0.019455
-1.18992
true
[ "metallic" ]
null
mp-1212012
[ "K", "Tl" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81 ]
68
2
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{ "a": 10.222987174987793, "b": 22.95723533630371, "c": 13.64435863494873, "alpha": 90, "beta": 93.17362213134766, "gamma": 90 }
14
K10Tl7
hard_negative
false
null
0
0
-0.087607
true
[ "metallic" ]
null
mp-1212833
[ "C", "Er" ]
[ 68, 68, 68, 68, 68, 68, 68, 68, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
22
2
[ [ 0.9448871612548828, 0.3381398022174835, 0.33971071243286133 ], [ 0.055112820118665695, 0.6618601679801941, 0.6602892875671387 ], [ 0.055112820118665695, 0.8381398320198059, 0.16028927266597748 ], [ 0.9448871612548828, 0.16186018288135529, 0.8397107124328613 ], [ 0.633659839630127, 0.05497191846370697, 0.2598787844181061 ], [ 0.36634019017219543, 0.9450280666351318, 0.7401211857795715 ], [ 0.36634019017219543, 0.5549719333648682, 0.24012121558189392 ], [ 0.633659839630127, 0.44502806663513184, 0.7598788142204285 ], [ 0.7333548665046692, 0.8959969878196716, 0.4502415955066681 ], [ 0.2666451036930084, 0.10400298982858658, 0.5497584342956543 ], [ 0.2666451036930084, 0.395997017621994, 0.04975840821862221 ], [ 0.7333548665046692, 0.6040030121803284, 0.9502415657043457 ], [ 0.534124493598938, 0.21500401198863983, 0.07586336880922318 ], [ 0.4658755362033844, 0.784995973110199, 0.9241366386413574 ], [ 0.4658755362033844, 0.715004026889801, 0.4241366386413574 ], [ 0.534124493598938, 0.28499600291252136, 0.5758633613586426 ], [ 0.621127724647522, 0.8032334446907043, 0.4540013074874878 ], [ 0.3788723051548004, 0.19676657021045685, 0.5459986925125122 ], [ 0.3788723051548004, 0.30323344469070435, 0.04599868878722191 ], [ 0.621127724647522, 0.6967665553092957, 0.9540013074874878 ], [ 0, 0.5, 0.5 ], [ 0, 0, 0 ] ]
{ "a": 3.6509251594543457, "b": 13.577919960021973, "c": 6.370093822479248, "alpha": 90, "beta": 104.88504028320312, "gamma": 90 }
14
Er4C7
general_inorganic
false
null
0.3912
0
-0.299415
false
null
null
mp-1213825
[ "O", "Cl" ]
[ 17, 17, 17, 17, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.40781399607658386, 0.0370899997651577, 0.7215149998664856 ], [ 0.5921859741210938, 0.962909996509552, 0.2784850001335144 ], [ 0.5921859741210938, 0.537090003490448, 0.7784850001335144 ], [ 0.40781399607658386, 0.462909996509552, 0.2215149998664856 ], [ 0.7242519855499268, 0.3821389973163605, 0.8044009804725647 ], [ 0.27574801445007324, 0.6178609728813171, 0.1955990046262741 ], [ 0.27574801445007324, 0.8821390271186829, 0.6955990195274353 ], [ 0.7242519855499268, 0.11786100268363953, 0.3044010102748871 ], [ 0.6636840105056763, 0.6141440272331238, 0.9255459904670715 ], [ 0.33631598949432373, 0.3858560025691986, 0.07445400208234787 ], [ 0.33631598949432373, 0.11414399743080139, 0.5744540095329285 ], [ 0.6636840105056763, 0.8858559727668762, 0.42554599046707153 ], [ 0.3029789924621582, 0.1251019984483719, 0.8271700143814087 ], [ 0.6970210075378418, 0.8748980164527893, 0.1728300005197525 ], [ 0.6970210075378418, 0.6251019835472107, 0.6728299856185913 ], [ 0.3029789924621582, 0.3748979866504669, 0.3271700143814087 ], [ 0.9943869709968567, 0.30589500069618225, 0.6813690066337585 ], [ 0.0056130001321434975, 0.6941050291061401, 0.31863099336624146 ], [ 0.0056130001321434975, 0.8058949708938599, 0.8186309933662415 ], [ 0.9943869709968567, 0.19410499930381775, 0.18136900663375854 ], [ 0.7213910222053528, 0.02143399976193905, 0.8038240075111389 ], [ 0.2786090075969696, 0.9785659909248352, 0.19617600739002228 ], [ 0.2786090075969696, 0.5214340090751648, 0.6961759924888611 ], [ 0.7213910222053528, 0.4785659909248352, 0.3038240075111389 ] ]
{ "a": 5.013526916503906, "b": 8.729043006896973, "c": 9.233760833740234, "alpha": 90, "beta": 112.20033264160156, "gamma": 90 }
14
ClO5
general_inorganic
false
null
0.5363
0.390856
0.163916
false
[ "oxide", "halide" ]
null
mp-1214152
[ "C", "S" ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
20
2
[ [ 0.9307100176811218, 0.49538499116897583, 0.03735300153493881 ], [ 0.06928999722003937, 0.5046150088310242, 0.962647020816803 ], [ 0.06928999722003937, 0.9953849911689758, 0.4626469910144806 ], [ 0.9307100176811218, 0.004614999983459711, 0.537352979183197 ], [ 0.7893000245094299, 0.6937969923019409, 0.39770200848579407 ], [ 0.21070000529289246, 0.3062030076980591, 0.6022980213165283 ], [ 0.21070000529289246, 0.1937970072031021, 0.10229799896478653 ], [ 0.7893000245094299, 0.8062030076980591, 0.8977019786834717 ], [ 0.9810510277748108, 0.29931798577308655, 0.1413850039243698 ], [ 0.018949000164866447, 0.7006819844245911, 0.858614981174469 ], [ 0.018949000164866447, 0.7993180155754089, 0.3586150109767914 ], [ 0.9810510277748108, 0.20068199932575226, 0.641385018825531 ], [ 0.645941972732544, 0.4973199963569641, 0.32665398716926575 ], [ 0.35405799746513367, 0.5026800036430359, 0.6733459830284119 ], [ 0.35405799746513367, 0.9973199963569641, 0.17334599792957306 ], [ 0.645941972732544, 0.00267999991774559, 0.8266540169715881 ], [ 0.27490299940109253, 0.18110999464988708, 0.48221200704574585 ], [ 0.7250970005989075, 0.8188899755477905, 0.5177879929542542 ], [ 0.7250970005989075, 0.6811100244522095, 0.017788000404834747 ], [ 0.27490299940109253, 0.3188900053501129, 0.9822120070457458 ] ]
{ "a": 6.1147541999816895, "b": 6.700170040130615, "c": 11.394400596618652, "alpha": 90, "beta": 107.9716567993164, "gamma": 90 }
14
C2S3
general_inorganic
false
null
1.8808
0.27482
0.27482
false
[ "sulfide" ]
null
mp-1214172
[ "C", "F" ]
[ 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, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
64
2
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{ "a": 10.034732818603516, "b": 7.095085144042969, "c": 12.750615119934082, "alpha": 90, "beta": 111.74440002441406, "gamma": 90 }
14
CF
general_inorganic
false
null
3.2086
0.388064
-0.80204
false
[ "halide" ]
null
mp-1214192
[ "C", "S" ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
40
2
[ [ 0.3814769983291626, 0.07797099649906158, 0.15946100652217865 ], [ 0.6185230016708374, 0.9220290184020996, 0.8405389785766602 ], [ 0.6185230016708374, 0.5779709815979004, 0.34053900837898254 ], [ 0.3814769983291626, 0.4220289885997772, 0.6594610214233398 ], [ 0.78022700548172, 0.9823619723320007, 0.06830400228500366 ], [ 0.21977299451828003, 0.01763799972832203, 0.9316959977149963 ], [ 0.21977299451828003, 0.4823620021343231, 0.43169599771499634 ], [ 0.78022700548172, 0.5176380276679993, 0.5683040022850037 ], [ 0.8744199872016907, 0.21174399554729462, 0.04490699991583824 ], [ 0.12557999789714813, 0.7882559895515442, 0.9550930261611938 ], [ 0.12557999789714813, 0.7117440104484558, 0.45509299635887146 ], [ 0.8744199872016907, 0.2882559895515442, 0.5449069738388062 ], [ 0.7176110148429871, 0.48879000544548035, 0.43276599049568176 ], [ 0.28238898515701294, 0.511210024356842, 0.5672339797019958 ], [ 0.28238898515701294, 0.988789975643158, 0.06723400205373764 ], [ 0.7176110148429871, 0.011210000142455101, 0.9327660202980042 ], [ 0.8957980275154114, 0.09790299832820892, 0.1722410023212433 ], [ 0.10420200228691101, 0.9020969867706299, 0.8277590274810791 ], [ 0.10420200228691101, 0.5979030132293701, 0.3277589976787567 ], [ 0.8957980275154114, 0.4020969867706299, 0.6722409725189209 ], [ 0.46683400869369507, 0.06259399652481079, 0.3249390125274658 ], [ 0.5331659913063049, 0.9374060034751892, 0.6750609874725342 ], [ 0.5331659913063049, 0.5625939965248108, 0.17506100237369537 ], [ 0.46683400869369507, 0.4374060034751892, 0.8249390125274658 ], [ 0.40921199321746826, 0.21374699473381042, 0.07547300308942795 ], [ 0.5907880067825317, 0.7862529754638672, 0.9245269894599915 ], [ 0.5907880067825317, 0.7137470245361328, 0.42452698945999146 ], [ 0.40921199321746826, 0.2862530052661896, 0.5754730105400085 ], [ 0.26660799980163574, 0.3372440040111542, 0.3800249993801117 ], [ 0.7333920001983643, 0.6627560257911682, 0.6199749708175659 ], [ 0.7333920001983643, 0.8372439742088318, 0.1199750006198883 ], [ 0.26660799980163574, 0.16275599598884583, 0.8800250291824341 ], [ 0.9505469799041748, 0.35428598523139954, 0.07379499822854996 ], [ 0.0494530014693737, 0.6457139849662781, 0.9262049794197083 ], [ 0.0494530014693737, 0.8542860150337219, 0.42620500922203064 ], [ 0.9505469799041748, 0.14571399986743927, 0.5737950205802917 ], [ 0.7629950046539307, 0.3411079943180084, 0.38484299182891846 ], [ 0.23700499534606934, 0.6588919758796692, 0.6151570081710815 ], [ 0.23700499534606934, 0.8411080241203308, 0.11515700072050095 ], [ 0.7629950046539307, 0.15889200568199158, 0.8848429918289185 ] ]
{ "a": 8.478250503540039, "b": 10.669866561889648, "c": 10.473190307617188, "alpha": 90, "beta": 108.4279556274414, "gamma": 90 }
14
C2S3
general_inorganic
false
null
1.7265
0.243854
0.243854
false
[ "sulfide" ]
null
mp-1214217
[ "C", "Cl" ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
36
2
[ [ 0.3212530016899109, 0.8291119933128357, 0.5102519989013672 ], [ 0.6787469983100891, 0.1708880066871643, 0.4897480010986328 ], [ 0.6787469983100891, 0.3291119933128357, 0.9897480010986328 ], [ 0.3212530016899109, 0.6708880066871643, 0.010251999832689762 ], [ 0.2505339980125427, 0.03719300031661987, 0.5053030252456665 ], [ 0.7494660019874573, 0.9628069996833801, 0.4946970045566559 ], [ 0.7494660019874573, 0.5371930003166199, 0.9946969747543335 ], [ 0.2505339980125427, 0.4628069996833801, 0.005303000099956989 ], [ 0.17570100724697113, 0.6703680157661438, 0.9832490086555481 ], [ 0.8242989778518677, 0.3296320140361786, 0.01675100065767765 ], [ 0.8242989778518677, 0.1703680008649826, 0.5167509913444519 ], [ 0.17570100724697113, 0.8296319842338562, 0.4832490086555481 ], [ 0.27527400851249695, 0.1717270016670227, 0.6275309920310974 ], [ 0.7247260212898254, 0.8282729983329773, 0.3724690079689026 ], [ 0.7247260212898254, 0.6717270016670227, 0.8724690079689026 ], [ 0.27527400851249695, 0.3282729983329773, 0.1275310069322586 ], [ 0.07173299789428711, 0.7291849851608276, 0.8490369915962219 ], [ 0.9282670021057129, 0.27081501483917236, 0.15096299350261688 ], [ 0.9282670021057129, 0.22918500006198883, 0.6509630084037781 ], [ 0.07173299789428711, 0.7708150148391724, 0.3490369915962219 ], [ 0.42409300804138184, 0.7371780276298523, 0.6384760141372681 ], [ 0.5759069919586182, 0.2628220021724701, 0.36152398586273193 ], [ 0.5759069919586182, 0.2371779978275299, 0.8615239858627319 ], [ 0.42409300804138184, 0.7628219723701477, 0.13847599923610687 ], [ 0.7711629867553711, 0.7941409945487976, 0.6046559810638428 ], [ 0.2288369983434677, 0.2058590054512024, 0.39534398913383484 ], [ 0.2288369983434677, 0.2941409945487976, 0.8953440189361572 ], [ 0.7711629867553711, 0.7058590054512024, 0.10465600341558456 ], [ 0.37500399351119995, 0.7294110059738159, 0.9051030278205872 ], [ 0.6249960064888, 0.2705889940261841, 0.09489700198173523 ], [ 0.6249960064888, 0.22941100597381592, 0.5948969721794128 ], [ 0.37500399351119995, 0.7705889940261841, 0.40510299801826477 ], [ 0.11999999731779099, 0.7393100261688232, 0.5822169780731201 ], [ 0.8799999952316284, 0.26069000363349915, 0.4177829921245575 ], [ 0.8799999952316284, 0.23930999636650085, 0.9177830219268799 ], [ 0.11999999731779099, 0.7606899738311768, 0.08221700042486191 ] ]
{ "a": 11.333189964294434, "b": 6.434659004211426, "c": 13.091464042663574, "alpha": 90, "beta": 112.28739929199219, "gamma": 90 }
14
CCl2
general_inorganic
false
null
3.9193
0.152723
0.014631
false
[ "halide" ]
null
mp-1214237
[ "C", "I" ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
24
2
[ [ 0.5055429935455322, 0.9760469794273376, 0.5436679720878601 ], [ 0.4944570064544678, 0.023953000083565712, 0.4563319981098175 ], [ 0.9944570064544678, 0.47604700922966003, 0.4563319981098175 ], [ 0.005543000064790249, 0.5239530205726624, 0.5436679720878601 ], [ 0.9719359874725342, 0.983814001083374, 0.9559739828109741 ], [ 0.028063999488949776, 0.016186000779271126, 0.04402599856257439 ], [ 0.5280640125274658, 0.483814001083374, 0.04402599856257439 ], [ 0.4719359874725342, 0.516185998916626, 0.9559739828109741 ], [ 0.8251889944076538, 0.7882879972457886, 0.91075599193573 ], [ 0.1748110055923462, 0.21171200275421143, 0.08924400061368942 ], [ 0.6748110055923462, 0.2882879972457886, 0.08924400061368942 ], [ 0.3251889944076538, 0.7117120027542114, 0.91075599193573 ], [ 0.5240820050239563, 0.3775089979171753, 0.8505190014839172 ], [ 0.4759179949760437, 0.6224910020828247, 0.14948099851608276 ], [ 0.9759179949760437, 0.8775089979171753, 0.14948099851608276 ], [ 0.02408199943602085, 0.12249100208282471, 0.8505190014839172 ], [ 0.8905820250511169, 0.7152799963951111, 0.5860199928283691 ], [ 0.10941799730062485, 0.2847200036048889, 0.41398000717163086 ], [ 0.6094179749488831, 0.21527999639511108, 0.41398000717163086 ], [ 0.39058199524879456, 0.7847200036048889, 0.5860199928283691 ], [ 0.8585529923439026, 0.5887849926948547, 0.3487820029258728 ], [ 0.14144699275493622, 0.41121500730514526, 0.6512179970741272 ], [ 0.6414470076560974, 0.08878500014543533, 0.6512179970741272 ], [ 0.3585529923439026, 0.9112150073051453, 0.3487820029258728 ] ]
{ "a": 13.363786697387695, "b": 5.042428970336914, "c": 15.628545761108398, "alpha": 90, "beta": 109.01112365722656, "gamma": 90 }
14
CI2
general_inorganic
false
null
2.575
0.290199
0.290199
false
[ "halide" ]
null
mp-1214283
[ "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, 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 ]
72
2
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14
C5Cl4
general_inorganic
false
null
2.2709
0.120833
0.028772
false
[ "halide" ]
null
mp-1214294
[ "C", "Cl" ]
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60
2
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{ "a": 10.49310302734375, "b": 11.056679725646973, "c": 11.846829414367676, "alpha": 90, "beta": 113.470947265625, "gamma": 90 }
14
C7Cl8
general_inorganic
false
null
3.0458
0.119352
0.008879
false
[ "halide" ]
null
mp-1214421
[ "C", "Cl" ]
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104
2
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{ "a": 10.9654541015625, "b": 8.05651569366455, "c": 23.966699600219727, "alpha": 90, "beta": 114.66366577148438, "gamma": 90 }
14
C8Cl5
general_inorganic
false
null
2.0397
0.1309
0.051232
false
[ "halide" ]
null
mp-1214789
[ "B", "Se" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
24
2
[ [ 0.6776302456855774, 0.6333796381950378, 0.7682034969329834 ], [ 0.3223697543144226, 0.36662039160728455, 0.2317965179681778 ], [ 0.3223697543144226, 0.13337960839271545, 0.7317965030670166 ], [ 0.6776302456855774, 0.8666203618049622, 0.268203467130661 ], [ 0.484203964471817, 0.8672094345092773, 0.7482631802558899 ], [ 0.5157960653305054, 0.13279058039188385, 0.2517368495464325 ], [ 0.5157960653305054, 0.36720943450927734, 0.7517368197441101 ], [ 0.484203964471817, 0.6327905654907227, 0.2482631653547287 ], [ 0.7456908822059631, 0.4647147059440613, 0.7770200967788696 ], [ 0.2543090879917145, 0.5352852940559387, 0.22297991812229156 ], [ 0.2543090879917145, 0.9647147059440613, 0.7229799032211304 ], [ 0.7456908822059631, 0.03528529033064842, 0.27702006697654724 ], [ 0.42358696460723877, 0.6977722644805908, 0.7411604523658752 ], [ 0.5764130353927612, 0.3022277355194092, 0.25883954763412476 ], [ 0.5764130353927612, 0.19777224957942963, 0.7588395476341248 ], [ 0.42358696460723877, 0.8022277355194092, 0.24116043746471405 ], [ 0.7427246570587158, 0.9219814538955688, 0.7763997912406921 ], [ 0.25727537274360657, 0.07801853120326996, 0.22360022366046906 ], [ 0.25727537274360657, 0.42198148369789124, 0.7236002087593079 ], [ 0.7427246570587158, 0.5780185461044312, 0.27639976143836975 ], [ 0.8957045674324036, 0.7360414266586304, 0.7896590828895569 ], [ 0.10429541021585464, 0.263958603143692, 0.21034091711044312 ], [ 0.10429541021585464, 0.23604141175746918, 0.7103409171104431 ], [ 0.8957045674324036, 0.7639585733413696, 0.2896590828895569 ] ]
{ "a": 7.422351360321045, "b": 11.256954193115234, "c": 8.415666580200195, "alpha": 90, "beta": 117.83349609375, "gamma": 90 }
14
BSe2
general_inorganic
false
null
1.7712
0
-0.194957
false
null
null
mp-1224693
[ "K", "U" ]
[ 19, 19, 19, 19, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92 ]
16
2
[ [ 0.9319319725036621, 0.47561100125312805, 0.7127060294151306 ], [ 0.0680679976940155, 0.9756109714508057, 0.7872939705848694 ], [ 0.0680679976940155, 0.5243890285491943, 0.2872940003871918 ], [ 0.9319319725036621, 0.024389000609517097, 0.21270599961280823 ], [ 0.1678519994020462, 0.732554018497467, 0.6561099886894226 ], [ 0.16440199315547943, 0.22073499858379364, 0.6736950278282166 ], [ 0.8355979919433594, 0.7207350134849548, 0.8263049721717834 ], [ 0.832148015499115, 0.23255400359630585, 0.8438900113105774 ], [ 0.832148015499115, 0.26744601130485535, 0.3438900113105774 ], [ 0.8355979919433594, 0.7792649865150452, 0.32630500197410583 ], [ 0.16440199315547943, 0.27926498651504517, 0.17369499802589417 ], [ 0.1678519994020462, 0.767445981502533, 0.1561100035905838 ], [ 0.5066329836845398, 0.768992006778717, 0.4957030117511749 ], [ 0.4933669865131378, 0.23100799322128296, 0.5042970180511475 ], [ 0.5066329836845398, 0.731007993221283, 0.9957029819488525 ], [ 0.4933669865131378, 0.26899200677871704, 0.004296999890357256 ] ]
{ "a": 4.844841957092285, "b": 14.830521583557129, "c": 9.604957580566406, "alpha": 90, "beta": 120.3486557006836, "gamma": 90 }
14
KU3
hard_negative
false
null
0
0.87797
0.87797
true
[ "metallic" ]
null
mp-1229
[ "F", "Cu" ]
[ 29, 29, 9, 9, 9, 9 ]
6
2
[ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0.2375720590353012, 0.7992122173309326, 0.206887349486351 ], [ 0.7624279260635376, 0.2992122173309326, 0.2931126356124878 ], [ 0.2375720590353012, 0.7007877826690674, 0.7068873643875122 ], [ 0.7624279260635376, 0.20078778266906738, 0.7931126356124878 ] ]
{ "a": 3.291421413421631, "b": 4.523318290710449, "c": 5.306227207183838, "alpha": 90, "beta": 120.46714782714844, "gamma": 90 }
14
CuF2
hard_negative
false
null
0
0
-1.81503
true
[ "halide", "metallic" ]
null
mp-1232155
[ "S", "Eu" ]
[ 63, 63, 63, 63, 16, 16, 16, 16, 16, 16, 16, 16 ]
12
2
[ [ 0.12943653762340546, 0.26105350255966187, 0.29381662607192993 ], [ 0.37056344747543335, 0.7610535025596619, 0.7061833739280701 ], [ 0.8705634474754333, 0.7389464974403381, 0.7061833739280701 ], [ 0.6294365525245667, 0.23894649744033813, 0.29381662607192993 ], [ 0.09517493844032288, 0.8312059640884399, 0.0004568450094666332 ], [ 0.4048250615596771, 0.33120596408843994, 0.9995431303977966 ], [ 0.9048250913619995, 0.16879405081272125, 0.9995431303977966 ], [ 0.5951749086380005, 0.6687940359115601, 0.0004568450094666332 ], [ 0.12377714365720749, 0.258228600025177, 0.6379013061523438 ], [ 0.3762228488922119, 0.758228600025177, 0.36209869384765625 ], [ 0.8762228488922119, 0.741771399974823, 0.36209869384765625 ], [ 0.6237771511077881, 0.2417713850736618, 0.6379013061523438 ] ]
{ "a": 7.928868293762207, "b": 4.037811756134033, "c": 8.388310432434082, "alpha": 90, "beta": 90.59884643554688, "gamma": 90 }
14
EuS2
hard_negative
false
null
0
0.041497
-1.623697
true
[ "sulfide", "metallic" ]
null
mp-1232221
[ "Se", "Pm" ]
[ 61, 61, 61, 61, 34, 34, 34, 34, 34, 34, 34, 34 ]
12
2
[ [ 0.6265421509742737, 0.27902984619140625, 0.27465492486953735 ], [ 0.37345781922340393, 0.7209701538085938, 0.7253450751304626 ], [ 0.12654218077659607, 0.22097015380859375, 0.27465492486953735 ], [ 0.8734578490257263, 0.7790298461914062, 0.7253450751304626 ], [ 0.38198256492614746, 0.1828174740076065, 0.9977020621299744 ], [ 0.8746045231819153, 0.7570352554321289, 0.36850792169570923 ], [ 0.12539547681808472, 0.2429647594690323, 0.6314920783042908 ], [ 0.6253954768180847, 0.2570352256298065, 0.6314920783042908 ], [ 0.11801744252443314, 0.6828174591064453, 0.0022979199420660734 ], [ 0.3746045231819153, 0.7429647445678711, 0.36850792169570923 ], [ 0.6180174350738525, 0.8171825408935547, 0.0022979199420660734 ], [ 0.8819825649261475, 0.3171825408935547, 0.9977020621299744 ] ]
{ "a": 8.38218879699707, "b": 4.167006492614746, "c": 8.463261604309082, "alpha": 90, "beta": 90.19613647460938, "gamma": 90 }
14
PmSe2
hard_negative
false
null
0
0
-1.883217
true
[ "metallic" ]
null
mp-1232276
[ "S", "Pm" ]
[ 61, 61, 61, 61, 16, 16, 16, 16, 16, 16, 16, 16 ]
12
2
[ [ 0.6293388605117798, 0.2892516851425171, 0.2757091224193573 ], [ 0.8706611394882202, 0.7892516851425171, 0.7242908477783203 ], [ 0.3706611096858978, 0.7107483148574829, 0.7242908477783203 ], [ 0.12933889031410217, 0.21074829995632172, 0.2757091224193573 ], [ 0.6076229214668274, 0.8447974324226379, 0.0029396850150078535 ], [ 0.8923770785331726, 0.34479743242263794, 0.9970602989196777 ], [ 0.3923770487308502, 0.15520255267620087, 0.9970602989196777 ], [ 0.10762293636798859, 0.6552025675773621, 0.0029396850150078535 ], [ 0.6256406307220459, 0.2614138424396515, 0.6325507760047913 ], [ 0.8743593692779541, 0.7614138126373291, 0.36744919419288635 ], [ 0.3743593692779541, 0.7385861873626709, 0.36744919419288635 ], [ 0.1256406456232071, 0.2385861575603485, 0.6325507760047913 ] ]
{ "a": 8.01506519317627, "b": 4.016850471496582, "c": 8.068696022033691, "alpha": 90, "beta": 90.10899353027344, "gamma": 90 }
14
PmS2
general_inorganic
false
null
0.4328
0
-2.021422
false
[ "sulfide" ]
null
mp-1232280
[ "S", "Sm" ]
[ 62, 62, 62, 62, 16, 16, 16, 16, 16, 16, 16, 16 ]
12
2
[ [ 0.12928907573223114, 0.28898781538009644, 0.27565401792526245 ], [ 0.37071090936660767, 0.7889878153800964, 0.7243459820747375 ], [ 0.8707109093666077, 0.7110121846199036, 0.7243459820747375 ], [ 0.6292890906333923, 0.21101218461990356, 0.27565401792526245 ], [ 0.10820496827363968, 0.8438606858253479, 0.002978410106152296 ], [ 0.3917950391769409, 0.3438606560230255, 0.9970216155052185 ], [ 0.8917950391769409, 0.1561393439769745, 0.9970216155052185 ], [ 0.6082049608230591, 0.6561393141746521, 0.002978410106152296 ], [ 0.12559646368026733, 0.26131248474121094, 0.6323366761207581 ], [ 0.37440353631973267, 0.7613124847412109, 0.36766332387924194 ], [ 0.8744035363197327, 0.7386875152587891, 0.36766332387924194 ], [ 0.6255964636802673, 0.23868753015995026, 0.6323366761207581 ] ]
{ "a": 7.980393409729004, "b": 3.994685173034668, "c": 8.036463737487793, "alpha": 90, "beta": 90.10853576660156, "gamma": 90 }
14
SmS2
general_inorganic
false
null
0.5285
0
-2.071065
false
[ "sulfide" ]
null
mp-1247
[ "Sb", "Ir" ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 77, 77, 77, 77 ]
12
2
[ [ 0.14912182092666626, 0.1340225636959076, 0.8779574036598206 ], [ 0.8508781790733337, 0.6340225338935852, 0.6220425963401794 ], [ 0.8508781790733337, 0.8659774661064148, 0.12204261124134064 ], [ 0.14912182092666626, 0.3659774363040924, 0.37795740365982056 ], [ 0.3451109528541565, 0.6370458602905273, 0.17804427444934845 ], [ 0.6548890471458435, 0.13704584538936615, 0.32195574045181274 ], [ 0.6548890471458435, 0.36295416951179504, 0.8219557404518127 ], [ 0.3451109528541565, 0.8629541397094727, 0.6780442595481873 ], [ 0.2712053060531616, 0.4993182122707367, 0.7902528047561646 ], [ 0.7287946939468384, 0.9993181824684143, 0.7097471952438354 ], [ 0.7287946939468384, 0.5006818175315857, 0.20974719524383545 ], [ 0.2712053060531616, 0.0006817899993620813, 0.29025280475616455 ] ]
{ "a": 6.652453899383545, "b": 6.592162609100342, "c": 6.747318744659424, "alpha": 90, "beta": 114.7758560180664, "gamma": 90 }
14
Sb2Ir
general_inorganic
false
null
0.5099
0
-0.452823
false
null
null
mp-1250007
[ "Si", "Se" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
24
2
[ [ 0.8792390823364258, 0.9354577660560608, 0.8813420534133911 ], [ 0.6207609176635742, 0.4354577660560608, 0.11865793913602829 ], [ 0.12076090276241302, 0.06454222649335861, 0.11865793913602829 ], [ 0.37923911213874817, 0.5645422339439392, 0.8813420534133911 ], [ 0.6483100056648254, 0.8045809864997864, 0.6489086747169495 ], [ 0.8516899943351746, 0.30458101630210876, 0.35109132528305054 ], [ 0.35168999433517456, 0.19541898369789124, 0.35109132528305054 ], [ 0.14831000566482544, 0.6954190135002136, 0.6489086747169495 ], [ 0.7665879726409912, 0.8212595582008362, 0.0013756999978795648 ], [ 0.7334120273590088, 0.3212595582008362, 0.998624324798584 ], [ 0.2334120273590088, 0.178740456700325, 0.998624324798584 ], [ 0.2665879726409912, 0.6787404417991638, 0.0013756999978795648 ], [ 0.7781416177749634, 0.6944519877433777, 0.5243368148803711 ], [ 0.7218583822250366, 0.1944519728422165, 0.4756631851196289 ], [ 0.22185839712619781, 0.3055480420589447, 0.4756631851196289 ], [ 0.278141587972641, 0.8055480122566223, 0.5243368148803711 ], [ 0.755753219127655, 0.9193385243415833, 0.528668999671936 ], [ 0.744246780872345, 0.41933855414390564, 0.47133100032806396 ], [ 0.24424678087234497, 0.08066145330667496, 0.47133100032806396 ], [ 0.25575321912765503, 0.5806614756584167, 0.528668999671936 ], [ 0.7456726431846619, 0.5458871126174927, 0.990979015827179 ], [ 0.7543273568153381, 0.04588710144162178, 0.009020980447530746 ], [ 0.25432732701301575, 0.4541128873825073, 0.009020980447530746 ], [ 0.24567267298698425, 0.9541128873825073, 0.990979015827179 ] ]
{ "a": 6.253965377807617, "b": 17.33355712890625, "c": 6.502780437469482, "alpha": 90, "beta": 101.40616607666016, "gamma": 90 }
14
SiSe2
general_inorganic
false
null
2.4771
0
-0.518574
false
null
null
mp-1268079
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 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, 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, 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, 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
192
2
[ [ 0.38647720217704773, 0.6656296253204346, 0.2956257164478302 ], [ 0.6135227680206299, 0.16562965512275696, 0.2043742686510086 ], [ 0.6135227680206299, 0.33437034487724304, 0.7043742537498474 ], [ 0.38647720217704773, 0.8343703746795654, 0.7956257462501526 ], [ 0.19617052376270294, 0.6667846441268921, 0.06115609034895897 ], [ 0.8038294911384583, 0.1667846143245697, 0.43884390592575073 ], [ 0.8038294911384583, 0.3332153856754303, 0.9388439059257507 ], [ 0.19617052376270294, 0.8332153558731079, 0.5611560940742493 ], [ 0.738333523273468, 0.0711481124162674, 0.5395292043685913 ], [ 0.2616664469242096, 0.5711480975151062, 0.9604707956314087 ], [ 0.2616664469242096, 0.9288519024848938, 0.4604707956314087 ], [ 0.738333523273468, 0.4288519024848938, 0.03952920064330101 ], [ 0.533858597278595, 0.9938473105430603, 0.368376761674881 ], [ 0.46614140272140503, 0.4938473105430603, 0.1316232532262802 ], [ 0.46614140272140503, 0.006152700167149305, 0.6316232681274414 ], [ 0.533858597278595, 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14
SiO2
general_inorganic
false
null
5.6869
0.020524
-3.252308
false
[ "oxide", "silicate" ]
null
mp-1339908
[ "F", "Ta" ]
[ 73, 73, 73, 73, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
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{ "a": 5.539670944213867, "b": 10.086570739746094, "c": 7.943660736083984, "alpha": 90, "beta": 110.93334197998047, "gamma": 90 }
14
TaF5
general_inorganic
false
null
5.1237
0.075438
-3.329028
false
[ "halide" ]
null
mp-1341935
[ "F", "Sb" ]
[ 51, 51, 51, 51, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
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{ "a": 5.0789618492126465, "b": 9.926609992980957, "c": 7.754931926727295, "alpha": 90, "beta": 112.82579803466797, "gamma": 90 }
14
SbF5
general_inorganic
false
null
3.6765
0
-2.573333
false
[ "halide" ]
null
mp-1350597
[ "Be", "F" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
48
2
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{ "a": 6.9301838874816895, "b": 12.621604919433594, "c": 7.26715612411499, "alpha": 90, "beta": 119.42133331298828, "gamma": 90 }
14
BeF2
general_inorganic
false
null
6.7317
0.114769
-3.436306
false
[ "halide" ]
null
mp-13567
[ "S", "Ce" ]
[ 58, 58, 58, 58, 16, 16, 16, 16, 16, 16, 16, 16 ]
12
2
[ [ 0.8715094923973083, 0.2875600755214691, 0.22295242547988892 ], [ 0.6284905076026917, 0.7875601053237915, 0.7770475745201111 ], [ 0.12849047780036926, 0.7124398946762085, 0.7770475745201111 ], [ 0.37150952219963074, 0.2124399095773697, 0.22295242547988892 ], [ 0.8942298889160156, 0.8481461405754089, 0.49703702330589294 ], [ 0.6057701110839844, 0.34814614057540894, 0.5029630064964294 ], [ 0.10577014088630676, 0.15185385942459106, 0.5029630064964294 ], [ 0.39422985911369324, 0.6518538594245911, 0.49703702330589294 ], [ 0.37438464164733887, 0.23990274965763092, 0.865557849407196 ], [ 0.12561535835266113, 0.7399027347564697, 0.13444213569164276 ], [ 0.6256153583526611, 0.7600972652435303, 0.13444213569164276 ], [ 0.8743846416473389, 0.2600972354412079, 0.865557849407196 ] ]
{ "a": 8.117005348205566, "b": 4.081153869628906, "c": 8.150764465332031, "alpha": 90, "beta": 90.14414978027344, "gamma": 90 }
14
CeS2
hard_negative
false
null
0
0.000928
-2.048514
true
[ "sulfide", "metallic" ]
null
mp-13568
[ "S", "Nd" ]
[ 60, 60, 60, 60, 16, 16, 16, 16, 16, 16, 16, 16 ]
12
2
[ [ 0.3705056607723236, 0.28947076201438904, 0.7241303324699402 ], [ 0.1294943243265152, 0.7894707322120667, 0.2758696377277374 ], [ 0.629494309425354, 0.7105292677879333, 0.2758696377277374 ], [ 0.870505690574646, 0.21052925288677216, 0.7241303324699402 ], [ 0.3932344615459442, 0.8459484577178955, 0.9972739219665527 ], [ 0.10676555335521698, 0.3459484577178955, 0.0027260698843747377 ], [ 0.6067655682563782, 0.1540515273809433, 0.0027260698843747377 ], [ 0.8932344317436218, 0.6540515422821045, 0.9972739219665527 ], [ 0.8744456171989441, 0.23884102702140808, 0.36715564131736755 ], [ 0.6255543828010559, 0.7388409972190857, 0.6328443884849548 ], [ 0.1255544126033783, 0.7611590027809143, 0.6328443884849548 ], [ 0.3744455873966217, 0.2611589729785919, 0.36715564131736755 ] ]
{ "a": 8.070844650268555, "b": 4.0528178215026855, "c": 8.127056121826172, "alpha": 90, "beta": 90.05066680908203, "gamma": 90 }
14
NdS2
general_inorganic
false
null
0.3379
0
-2.015936
false
[ "sulfide" ]
null
mp-1359089
[ "S", "Sb" ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
28
2
[ [ 0.5387809872627258, 0.09787800163030624, 0.6184870004653931 ], [ 0.9612190127372742, 0.5978779792785645, 0.38151299953460693 ], [ 0.46121901273727417, 0.9021220207214355, 0.38151299953460693 ], [ 0.038780998438596725, 0.40212199091911316, 0.6184870004653931 ], [ 0.41002601385116577, 0.17775699496269226, 0.8811100125312805 ], [ 0.08997400104999542, 0.6777570247650146, 0.11889000236988068 ], [ 0.5899739861488342, 0.8222429752349854, 0.11889000236988068 ], [ 0.9100260138511658, 0.32224300503730774, 0.8811100125312805 ], [ 0.35427001118659973, 0.28279298543930054, 0.7112450003623962 ], [ 0.14573000371456146, 0.7827929854393005, 0.28875499963760376 ], [ 0.6457300186157227, 0.7172070145606995, 0.28875499963760376 ], [ 0.8542699813842773, 0.21720699965953827, 0.7112450003623962 ], [ 0.07048399746417999, 0.36473798751831055, 0.16735899448394775 ], [ 0.4295159876346588, 0.8647379875183105, 0.8326410055160522 ], [ 0.9295160174369812, 0.6352620124816895, 0.8326410055160522 ], [ 0.5704839825630188, 0.13526199758052826, 0.16735899448394775 ], [ 0.9113680124282837, 0.3612059950828552, 0.24954800307750702 ], [ 0.5886319875717163, 0.8612059950828552, 0.7504519820213318 ], [ 0.0886320024728775, 0.6387940049171448, 0.7504519820213318 ], [ 0.4113680124282837, 0.13879400491714478, 0.24954800307750702 ], [ 0.3050439953804016, 0.052678000181913376, 0.48885101079940796 ], [ 0.1949560046195984, 0.5526779890060425, 0.511148989200592 ], [ 0.6949560046195984, 0.9473220109939575, 0.511148989200592 ], [ 0.8050439953804016, 0.4473220109939575, 0.48885101079940796 ], [ 0.8267419934272766, 0.7808110117912292, 0.04842900112271309 ], [ 0.6732580065727234, 0.28081101179122925, 0.951570987701416 ], [ 0.1732580065727234, 0.21918900310993195, 0.951570987701416 ], [ 0.3267419934272766, 0.7191889882087708, 0.04842900112271309 ] ]
{ "a": 8.96168041229248, "b": 7.822433948516846, "c": 13.72018051147461, "alpha": 90, "beta": 102.8528823852539, "gamma": 90 }
14
Sb2S5
hard_negative
false
null
0
0.080122
-0.125052
true
[ "sulfide", "metallic" ]
null
mp-1367785
[ "F", "W" ]
[ 74, 74, 74, 74, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0.12287227064371109, 0.2472417950630188, 0.40084975957870483 ], [ 0.8771277070045471, 0.7472417950630188, 0.09915024787187576 ], [ 0.8771277070045471, 0.7527582049369812, 0.5991502404212952 ], [ 0.12287227064371109, 0.2527582049369812, 0.9008497595787048 ], [ 0.4672565162181854, 0.15097573399543762, 0.45076772570610046 ], [ 0.5327434539794922, 0.6509757041931152, 0.04923227056860924 ], [ 0.5327434539794922, 0.8490242958068848, 0.5492322444915771 ], [ 0.4672565162181854, 0.3490242660045624, 0.9507677555084229 ], [ 0.33672335743904114, 0.3979944586753845, 0.5179604291915894 ], [ 0.6632766723632812, 0.8979944586753845, 0.9820395708084106 ], [ 0.6632766723632812, 0.6020055413246155, 0.48203957080841064 ], [ 0.33672335743904114, 0.10200554877519608, 0.01796044036746025 ], [ 0.0858972892165184, 0.5885235071182251, 0.19224466383457184 ], [ 0.9141027331352234, 0.08852352201938629, 0.30775535106658936 ], [ 0.9141027331352234, 0.4114764928817749, 0.8077553510665894 ], [ 0.0858972892165184, 0.9114764928817749, 0.6922446489334106 ], [ 0.22476637363433838, 0.8428367972373962, 0.1581733226776123 ], [ 0.7752336263656616, 0.34283676743507385, 0.3418266773223877 ], [ 0.7752336263656616, 0.15716323256492615, 0.8418266773223877 ], [ 0.22476637363433838, 0.6571632027626038, 0.6581733226776123 ], [ 0.11726237833499908, 0.29714804887771606, 0.1519312560558319 ], [ 0.8827376365661621, 0.7971480488777161, 0.3480687439441681 ], [ 0.8827376365661621, 0.7028519511222839, 0.8480687141418457 ], [ 0.11726237833499908, 0.20285195112228394, 0.6519312858581543 ] ]
{ "a": 5.089198112487793, "b": 9.765320777893066, "c": 7.810340881347656, "alpha": 90, "beta": 113.38294982910156, "gamma": 90 }
14
WF5
general_inorganic
false
null
2.9429
0.015529
-2.717415
false
[ "halide" ]
null
mp-1369219
[ "F", "Bi" ]
[ 83, 83, 83, 83, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0.11803358048200607, 0.24611198902130127, 0.3948299288749695 ], [ 0.8819664120674133, 0.7461119890213013, 0.10517006367444992 ], [ 0.8819664120674133, 0.7538880109786987, 0.6051700711250305 ], [ 0.11803358048200607, 0.25388801097869873, 0.8948299288749695 ], [ 0.47757482528686523, 0.1448531597852707, 0.4468771815299988 ], [ 0.5224251747131348, 0.6448531746864319, 0.05312281847000122 ], [ 0.5224251747131348, 0.8551468253135681, 0.5531228184700012 ], [ 0.47757482528686523, 0.3551468253135681, 0.9468771815299988 ], [ 0.3381882905960083, 0.4032508134841919, 0.5198526382446289 ], [ 0.6618117094039917, 0.9032508134841919, 0.9801473617553711 ], [ 0.6618117094039917, 0.5967491865158081, 0.4801473617553711 ], [ 0.3381882905960083, 0.0967492014169693, 0.0198526494204998 ], [ 0.09721320867538452, 0.582585871219635, 0.2137434035539627 ], [ 0.9027867913246155, 0.08258587121963501, 0.2862565815448761 ], [ 0.9027867913246155, 0.417414128780365, 0.7862566113471985 ], [ 0.09721320867538452, 0.917414128780365, 0.7137433886528015 ], [ 0.2452840656042099, 0.8460015654563904, 0.16535556316375732 ], [ 0.7547159194946289, 0.3460015654563904, 0.3346444368362427 ], [ 0.7547159194946289, 0.15399841964244843, 0.8346444368362427 ], [ 0.2452840656042099, 0.6539984345436096, 0.6653555631637573 ], [ 0.11337372660636902, 0.30953383445739746, 0.14555120468139648 ], [ 0.8866262435913086, 0.8095338344573975, 0.3544487953186035 ], [ 0.8866262435913086, 0.6904661655426025, 0.8544487953186035 ], [ 0.11337372660636902, 0.19046616554260254, 0.6455512046813965 ] ]
{ "a": 5.096629619598389, "b": 10.087130546569824, "c": 8.24303913116455, "alpha": 90, "beta": 113.28742218017578, "gamma": 90 }
14
BiF5
general_inorganic
false
null
1.8671
0.014832
-1.856484
false
[ "halide" ]
null
mp-1374127
[ "F", "Cr" ]
[ 24, 24, 24, 24, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0.8816059827804565, 0.24832800030708313, 0.5966050028800964 ], [ 0.11839400231838226, 0.7483279705047607, 0.9033949971199036 ], [ 0.11839400231838226, 0.7516720294952393, 0.40339499711990356 ], [ 0.8816059827804565, 0.25167199969291687, 0.09660500288009644 ], [ 0.613798975944519, 0.13603200018405914, 0.5695909857749939 ], [ 0.38620099425315857, 0.636031985282898, 0.9304090142250061 ], [ 0.38620099425315857, 0.863968014717102, 0.4304090142250061 ], [ 0.613798975944519, 0.36396801471710205, 0.06959100067615509 ], [ 0.6520280241966248, 0.3784340023994446, 0.49253201484680176 ], [ 0.34797200560569763, 0.8784340023994446, 0.007468000054359436 ], [ 0.34797200560569763, 0.6215659976005554, 0.5074679851531982 ], [ 0.6520280241966248, 0.12156599760055542, 0.9925320148468018 ], [ 0.8909000158309937, 0.6158699989318848, 0.8016499876976013 ], [ 0.10909999907016754, 0.11586999893188477, 0.6983500123023987 ], [ 0.10909999907016754, 0.38413000106811523, 0.1983499974012375 ], [ 0.8909000158309937, 0.8841300010681152, 0.3016499876976013 ], [ 0.8481220006942749, 0.8593789935112, 0.8740959763526917 ], [ 0.1518779993057251, 0.35937899351119995, 0.6259040236473083 ], [ 0.1518779993057251, 0.14062100648880005, 0.12590399384498596 ], [ 0.8481220006942749, 0.6406210064888, 0.37409600615501404 ], [ 0.8828880190849304, 0.3047580122947693, 0.8463870286941528 ], [ 0.11711200326681137, 0.8047580122947693, 0.6536129713058472 ], [ 0.11711200326681137, 0.6952419877052307, 0.15361300110816956 ], [ 0.8828880190849304, 0.1952420026063919, 0.34638699889183044 ] ]
{ "a": 5.348484039306641, "b": 9.770393371582031, "c": 7.392716407775879, "alpha": 90, "beta": 110.11811065673828, "gamma": 90 }
14
CrF5
general_inorganic
false
null
1.1668
0.046038
-2.263765
false
[ "halide" ]
null
mp-1379489
[ "F", "Mo" ]
[ 42, 42, 42, 42, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0.11164446920156479, 0.2477855086326599, 0.3998188376426697 ], [ 0.888355553150177, 0.7477855086326599, 0.10018116235733032 ], [ 0.888355553150177, 0.7522144913673401, 0.6001811623573303 ], [ 0.11164446920156479, 0.2522144913673401, 0.8998188376426697 ], [ 0.4541727304458618, 0.1515859067440033, 0.4529477059841156 ], [ 0.5458272695541382, 0.6515858769416809, 0.047052279114723206 ], [ 0.5458272695541382, 0.8484141230583191, 0.547052264213562 ], [ 0.4541727304458618, 0.3484140932559967, 0.952947735786438 ], [ 0.32058724761009216, 0.3994457423686981, 0.5111671090126038 ], [ 0.6794127225875854, 0.8994457125663757, 0.9888328909873962 ], [ 0.6794127225875854, 0.6005542874336243, 0.48883292078971863 ], [ 0.32058724761009216, 0.10055427253246307, 0.011167080141603947 ], [ 0.09342063218355179, 0.5888143181800842, 0.18695496022701263 ], [ 0.9065793752670288, 0.08881430327892303, 0.31304505467414856 ], [ 0.9065793752670288, 0.41118571162223816, 0.8130450248718262 ], [ 0.09342063218355179, 0.9111856818199158, 0.6869549751281738 ], [ 0.23420487344264984, 0.8428857922554016, 0.16105398535728455 ], [ 0.765795111656189, 0.3428857922554016, 0.33894601464271545 ], [ 0.765795111656189, 0.1571141928434372, 0.8389459848403931 ], [ 0.23420487344264984, 0.6571142077445984, 0.6610540151596069 ], [ 0.1074289083480835, 0.2948707938194275, 0.15137705206871033 ], [ 0.8925710916519165, 0.7948707938194275, 0.3486229479312897 ], [ 0.8925710916519165, 0.7051292061805725, 0.8486229777336121 ], [ 0.1074289083480835, 0.2051292210817337, 0.6513770222663879 ] ]
{ "a": 5.048133373260498, "b": 9.713722229003906, "c": 7.7915825843811035, "alpha": 90, "beta": 112.73806762695312, "gamma": 90 }
14
MoF5
general_inorganic
false
null
1.926
0.058052
-2.573109
false
[ "halide" ]
null
mp-1392
[ "P", "Zn" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
24
2
[ [ 0.2753611207008362, 0.5948000550270081, 0.607878565788269 ], [ 0.22463887929916382, 0.09480006992816925, 0.39212146401405334 ], [ 0.7246388792991638, 0.40519991517066956, 0.39212146401405334 ], [ 0.7753611207008362, 0.9051999449729919, 0.607878565788269 ], [ 0.10554668307304382, 0.24683637917041779, 0.9181098937988281 ], [ 0.3944533169269562, 0.7468363642692566, 0.08189009130001068 ], [ 0.8944533467292786, 0.7531636357307434, 0.08189009130001068 ], [ 0.6055466532707214, 0.253163605928421, 0.9181098937988281 ], [ 0.10499156266450882, 0.7561715841293335, 0.9229329824447632 ], [ 0.3950084447860718, 0.2561715841293335, 0.07706701010465622 ], [ 0.8950084447860718, 0.2438284307718277, 0.07706701010465622 ], [ 0.6049915552139282, 0.7438284158706665, 0.9229329824447632 ], [ 0.07217465341091156, 0.9840815663337708, 0.7580066323280334 ], [ 0.42782536149024963, 0.48408156633377075, 0.24199336767196655 ], [ 0.9278253316879272, 0.015918420627713203, 0.24199336767196655 ], [ 0.5721746683120728, 0.5159184336662292, 0.7580066323280334 ], [ 0.7832801342010498, 0.5735231041908264, 0.624823272228241 ], [ 0.7167198657989502, 0.0735231265425682, 0.37517672777175903 ], [ 0.2167198359966278, 0.4264768660068512, 0.37517672777175903 ], [ 0.2832801640033722, 0.9264768958091736, 0.624823272228241 ], [ 0.5589861273765564, 0.9805947542190552, 0.765057384967804 ], [ 0.9410138726234436, 0.4805947542190552, 0.23494262993335724 ], [ 0.441013902425766, 0.019405260682106018, 0.23494262993335724 ], [ 0.05898610129952431, 0.5194052457809448, 0.765057384967804 ] ]
{ "a": 7.527217864990234, "b": 7.256153583526611, "c": 8.807579040527344, "alpha": 90, "beta": 102.36090087890625, "gamma": 90 }
14
ZnP2
general_inorganic
false
null
0.748
0.001149
-0.314276
false
null
null
mp-13961
[ "As", "Nd" ]
[ 60, 60, 60, 60, 33, 33, 33, 33, 33, 33, 33, 33 ]
12
2
[ [ 0.08829233050346375, 0.810806393623352, 0.35886460542678833 ], [ 0.9117076992988586, 0.31080639362335205, 0.14113537967205048 ], [ 0.9117076992988586, 0.18919360637664795, 0.6411353945732117 ], [ 0.08829233050346375, 0.689193606376648, 0.8588646054267883 ], [ 0.7226359248161316, 0.8773701190948486, 0.04894765093922615 ], [ 0.277364045381546, 0.37737011909484863, 0.45105233788490295 ], [ 0.277364045381546, 0.12262988835573196, 0.9510523676872253 ], [ 0.7226359248161316, 0.6226298809051514, 0.5489476323127747 ], [ 0.5360296368598938, 0.3552674353122711, 0.8306477069854736 ], [ 0.4639703333377838, 0.8552674651145935, 0.6693522930145264 ], [ 0.4639703333377838, 0.6447325348854065, 0.16935230791568756 ], [ 0.5360296368598938, 0.14473256468772888, 0.33064767718315125 ] ]
{ "a": 4.149952411651611, "b": 6.896407127380371, "c": 10.555973052978516, "alpha": 90, "beta": 106.49224853515625, "gamma": 90 }
14
NdAs2
hard_negative
false
null
0.0394
0.020311
-1.167139
false
null
null
mp-14285
[ "P", "Co" ]
[ 27, 27, 27, 27, 15, 15, 15, 15, 15, 15, 15, 15 ]
12
2
[ [ 0.7282085418701172, 0.5018779039382935, 0.21218812465667725 ], [ 0.2717914879322052, 0.0018779300153255463, 0.28781187534332275 ], [ 0.2717914879322052, 0.49812206625938416, 0.7878118753433228 ], [ 0.7282085418701172, 0.9981220960617065, 0.7121881246566772 ], [ 0.842020571231842, 0.12622864544391632, 0.13237231969833374 ], [ 0.15797941386699677, 0.6262286305427551, 0.36762768030166626 ], [ 0.15797941386699677, 0.8737713694572449, 0.8676276803016663 ], [ 0.842020571231842, 0.3737713694572449, 0.6323723196983337 ], [ 0.6606313586235046, 0.627368152141571, 0.8182266354560852 ], [ 0.33936864137649536, 0.12736816704273224, 0.6817733645439148 ], [ 0.33936864137649536, 0.37263181805610657, 0.1817733645439148 ], [ 0.6606313586235046, 0.872631847858429, 0.3182266354560852 ] ]
{ "a": 5.514386177062988, "b": 5.519604206085205, "c": 5.582605838775635, "alpha": 90, "beta": 114.32627868652344, "gamma": 90 }
14
CoP2
general_inorganic
false
null
0.4378
0
-0.506289
false
null
null
mp-1443
[ "F", "Sn" ]
[ 50, 50, 50, 50, 50, 50, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
22
2
[ [ 0.6879341006278992, 0.049530211836099625, 0.6675432324409485 ], [ 0.31206589937210083, 0.5495302081108093, 0.8324567675590515 ], [ 0.31206589937210083, 0.9504697918891907, 0.3324567675590515 ], [ 0.6879341006278992, 0.4504697918891907, 0.16754324734210968 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.9139991402626038, 0.388110876083374, 0.7466222643852234 ], [ 0.08600088208913803, 0.888110876083374, 0.7533777356147766 ], [ 0.08600088208913803, 0.611889123916626, 0.253377765417099 ], [ 0.9139991402626038, 0.11188911646604538, 0.246622234582901 ], [ 0.26552894711494446, 0.19378933310508728, 0.9563534259796143 ], [ 0.7344710826873779, 0.6937893033027649, 0.5436465740203857 ], [ 0.6997127532958984, 0.4614085853099823, 0.3548464775085449 ], [ 0.3002872169017792, 0.9614085555076599, 0.14515353739261627 ], [ 0.3002872169017792, 0.5385914444923401, 0.6451535224914551 ], [ 0.6997127532958984, 0.038591418415308, 0.8548464775085449 ], [ 0.8841751217842102, 0.31584519147872925, 0.05307402089238167 ], [ 0.1158248707652092, 0.8158451914787292, 0.44692596793174744 ], [ 0.1158248707652092, 0.6841548085212708, 0.9469259977340698 ], [ 0.8841751217842102, 0.18415480852127075, 0.5530740022659302 ], [ 0.26552894711494446, 0.3062106668949127, 0.45635342597961426 ], [ 0.7344710826873779, 0.8062106966972351, 0.04364658147096634 ] ]
{ "a": 5.147897720336914, "b": 5.314029693603516, "c": 13.43935775756836, "alpha": 90, "beta": 112.37085723876953, "gamma": 90 }
14
Sn3F8
general_inorganic
false
null
3.1684
0
-2.537929
false
[ "halide" ]
null
mp-15177
[ "C", "Ho" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
22
2
[ [ 0.36587435007095337, 0.9448830485343933, 0.7397952675819397 ], [ 0.6341256499290466, 0.4448830485343933, 0.7602047324180603 ], [ 0.6341256499290466, 0.055116940289735794, 0.2602047026157379 ], [ 0.36587435007095337, 0.5551169514656067, 0.23979529738426208 ], [ 0.05331337824463844, 0.6626108288764954, 0.6596020460128784 ], [ 0.9466866254806519, 0.16261084377765656, 0.8403979539871216 ], [ 0.9466866254806519, 0.33738914132118225, 0.34039798378944397 ], [ 0.05331337824463844, 0.8373891711235046, 0.15960201621055603 ], [ 0, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.46623241901397705, 0.7845112085342407, 0.9230905771255493 ], [ 0.533767580986023, 0.2845112085342407, 0.5769094228744507 ], [ 0.533767580986023, 0.21548879146575928, 0.07690940052270889 ], [ 0.46623241901397705, 0.7154887914657593, 0.4230906069278717 ], [ 0.37978193163871765, 0.19655996561050415, 0.5470229387283325 ], [ 0.6202180981636047, 0.6965599656105042, 0.9529770612716675 ], [ 0.2663237154483795, 0.3957059383392334, 0.049680501222610474 ], [ 0.7336762547492981, 0.8957059383392334, 0.4503194987773895 ], [ 0.7336762547492981, 0.6042940616607666, 0.9503195285797119 ], [ 0.2663237154483795, 0.10429404675960541, 0.5496804714202881 ], [ 0.37978193163871765, 0.30344003438949585, 0.04702290892601013 ], [ 0.6202180981636047, 0.8034400343894958, 0.45297709107398987 ] ]
{ "a": 3.6768009662628174, "b": 13.62709903717041, "c": 6.411322593688965, "alpha": 90, "beta": 104.73452758789062, "gamma": 90 }
14
Ho4C7
hard_negative
false
null
0
0.004326
-0.281795
true
[ "metallic" ]
null
mp-15178
[ "C", "Lu" ]
[ 71, 71, 71, 71, 71, 71, 71, 71, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
22
2
[ [ 0.3659783899784088, 0.9456049203872681, 0.740636944770813 ], [ 0.6340215802192688, 0.44560495018959045, 0.759363055229187 ], [ 0.6340215802192688, 0.054395049810409546, 0.259363055229187 ], [ 0.3659783899784088, 0.5543950796127319, 0.240636944770813 ], [ 0.057824548333883286, 0.6597774028778076, 0.660680890083313 ], [ 0.9421754479408264, 0.15977743268013, 0.839319109916687 ], [ 0.9421754479408264, 0.34022256731987, 0.3393191397190094 ], [ 0.057824548333883286, 0.8402225971221924, 0.1606808751821518 ], [ 0, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.46357274055480957, 0.7862656116485596, 0.9240635633468628 ], [ 0.5364272594451904, 0.28626564145088196, 0.5759364366531372 ], [ 0.5364272594451904, 0.21373437345027924, 0.07593640685081482 ], [ 0.46357274055480957, 0.7137343883514404, 0.4240635931491852 ], [ 0.3774707019329071, 0.19752633571624756, 0.5445550084114075 ], [ 0.6225292682647705, 0.6975263357162476, 0.9554449915885925 ], [ 0.26757100224494934, 0.39643940329551697, 0.04947977885603905 ], [ 0.732429027557373, 0.8964393734931946, 0.45052021741867065 ], [ 0.732429027557373, 0.6035606265068054, 0.9505202174186707 ], [ 0.26757100224494934, 0.10356059670448303, 0.5494797825813293 ], [ 0.3774707019329071, 0.30247366428375244, 0.04455498978495598 ], [ 0.6225292682647705, 0.8024736642837524, 0.4554450213909149 ] ]
{ "a": 3.5834429264068604, "b": 13.457680702209473, "c": 6.257424831390381, "alpha": 90, "beta": 105.32951354980469, "gamma": 90 }
14
Lu4C7
hard_negative
false
null
0
0
-0.322772
true
[ "metallic" ]
null
mp-1524394
[ "O", "W" ]
[ 74, 74, 74, 74, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0.22891859710216522, 0.5071614980697632, 0.5146949887275696 ], [ 0.7710813879966736, 0.007161490153521299, 0.9853050112724304 ], [ 0.7710813879966736, 0.4928385019302368, 0.4853050112724304 ], [ 0.22891859710216522, 0.9928385019302368, 0.014694999903440475 ], [ 0.6091129779815674, 0.3000003695487976, 0.7007638812065125 ], [ 0.39088699221611023, 0.8000003695487976, 0.7992361187934875 ], [ 0.39088699221611023, 0.6999996304512024, 0.29923611879348755 ], [ 0.6091129779815674, 0.1999996304512024, 0.20076389610767365 ], [ 0.1129794493317604, 0.2772921919822693, 0.7339426875114441 ], [ 0.1129794493317604, 0.2227078229188919, 0.2339426726102829 ], [ 0.8870205283164978, 0.7772921919822693, 0.7660573124885559 ], [ 0.8870205283164978, 0.7227078080177307, 0.2660573124885559 ] ]
{ "a": 5.566814422607422, "b": 4.917923927307129, "c": 5.692983627319336, "alpha": 90, "beta": 120.58196258544922, "gamma": 90 }
14
WO2
hard_negative
false
null
0
0
-2.067518
true
[ "oxide", "metallic" ]
null
mp-1544359
[ "Pd", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 46, 46, 46, 46, 46, 46, 46, 46 ]
16
2
[ [ 0.12039037048816681, 0.6394892930984497, 0.41868287324905396 ], [ 0.8796096444129944, 0.1394892781972885, 0.08131711930036545 ], [ 0.6510931849479675, 0.6426587700843811, 0.8537277579307556 ], [ 0.34890681505203247, 0.1426587849855423, 0.6462722420692444 ], [ 0.12039037048816681, 0.8605107069015503, 0.918682873249054 ], [ 0.8796096444129944, 0.3605107069015503, 0.581317126750946 ], [ 0.6510931849479675, 0.8573412299156189, 0.353727787733078 ], [ 0.34890681505203247, 0.3573412299156189, 0.1462722271680832 ], [ 0.17347951233386993, 0.9089552164077759, 0.44093504548072815 ], [ 0.8265205025672913, 0.4089551866054535, 0.05906495824456215 ], [ 0.6012169718742371, 0.9193084836006165, 0.838987410068512 ], [ 0.3987830579280853, 0.41930848360061646, 0.661012589931488 ], [ 0.8265205025672913, 0.09104479849338531, 0.5590649843215942 ], [ 0.17347951233386993, 0.5910447835922241, 0.9409350156784058 ], [ 0.3987830579280853, 0.08069151639938354, 0.16101260483264923 ], [ 0.6012169718742371, 0.5806915163993835, 0.3389873802661896 ] ]
{ "a": 5.633381366729736, "b": 10.809457778930664, "c": 5.718191623687744, "alpha": 90, "beta": 99.66502380371094, "gamma": 90 }
14
BiPd
hard_negative
false
null
0
0.040218
-0.259241
true
[ "metallic" ]
null
mp-1545216
[ "O", "Na" ]
[ 11, 11, 11, 11, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.5 ], [ 0, 0, 0 ], [ 0.5695496797561646, 0.07605398446321487, 0.9353036880493164 ], [ 0.9246418476104736, 0.9373254179954529, 0.41713881492614746 ], [ 0.07535813003778458, 0.4373254179954529, 0.08286119252443314 ], [ 0.43045035004615784, 0.5760539770126343, 0.5646963119506836 ], [ 0.5695496797561646, 0.4239460229873657, 0.435303658246994 ], [ 0.9246418476104736, 0.5626745820045471, 0.9171388149261475 ], [ 0.07535813003778458, 0.06267458200454712, 0.5828611850738525 ], [ 0.43045035004615784, 0.9239460229873657, 0.06469632685184479 ] ]
{ "a": 5.393603801727295, "b": 5.374535083770752, "c": 5.4149861335754395, "alpha": 90, "beta": 94.79773712158203, "gamma": 90 }
14
NaO2
general_inorganic
false
null
0.4836
0
-0.907729
false
[ "oxide" ]
null
mp-15649
[ "As", "Ir" ]
[ 33, 33, 33, 33, 33, 33, 33, 33, 77, 77, 77, 77 ]
12
2
[ [ 0.8455833196640015, 0.125998854637146, 0.12588436901569366 ], [ 0.15441666543483734, 0.625998854637146, 0.37411561608314514 ], [ 0.15441666543483734, 0.874001145362854, 0.8741156458854675 ], [ 0.8455833196640015, 0.374001145362854, 0.6258843541145325 ], [ 0.6617295742034912, 0.6288618445396423, 0.8161208629608154 ], [ 0.3382703959941864, 0.12886184453964233, 0.6838791370391846 ], [ 0.3382703959941864, 0.37113815546035767, 0.18387910723686218 ], [ 0.6617295742034912, 0.8711381554603577, 0.3161208927631378 ], [ 0.727787435054779, 0.5004474520683289, 0.20848168432712555 ], [ 0.27221259474754333, 0.000447450001956895, 0.29151833057403564 ], [ 0.27221259474754333, 0.49955254793167114, 0.7915183305740356 ], [ 0.727787435054779, 0.9995525479316711, 0.7084816694259644 ] ]
{ "a": 6.093720436096191, "b": 6.09813117980957, "c": 6.194007396697998, "alpha": 90, "beta": 112.83313751220703, "gamma": 90 }
14
As2Ir
general_inorganic
false
null
0.8155
0
-0.571073
false
null
null
mp-1592
[ "Ag", "Te" ]
[ 47, 47, 47, 47, 47, 47, 47, 47, 52, 52, 52, 52 ]
12
2
[ [ 0.03475411981344223, 0.11261703819036484, 0.6599057912826538 ], [ 0.9652459025382996, 0.612617015838623, 0.8400942087173462 ], [ 0.9652459025382996, 0.887382984161377, 0.3400941789150238 ], [ 0.03475411981344223, 0.38738295435905457, 0.1599058210849762 ], [ 0.33525100350379944, 0.8607743382453918, 0.3469446301460266 ], [ 0.6647489666938782, 0.36077430844306946, 0.15305538475513458 ], [ 0.6647489666938782, 0.13922567665576935, 0.6530553698539734 ], [ 0.33525100350379944, 0.6392256617546082, 0.8469446301460266 ], [ 0.2720075845718384, 0.14522795379161835, 0.030444249510765076 ], [ 0.7279924154281616, 0.6452279686927795, 0.46955573558807373 ], [ 0.7279924154281616, 0.8547720313072205, 0.9695557355880737 ], [ 0.2720075845718384, 0.35477206110954285, 0.5304442644119263 ] ]
{ "a": 7.957018852233887, "b": 4.505350589752197, "c": 9.060293197631836, "alpha": 90, "beta": 121.63583374023438, "gamma": 90 }
14
Ag2Te
hard_negative
false
null
0
0
-0.09519
true
[ "metallic" ]
null
mp-15953
[ "P", "Rh" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 45, 45, 45, 45 ]
12
2
[ [ 0.8397890329360962, 0.11962760239839554, 0.133150115609169 ], [ 0.1602109968662262, 0.6196275949478149, 0.3668498694896698 ], [ 0.1602109968662262, 0.8803724050521851, 0.8668498992919922 ], [ 0.8397890329360962, 0.38037240505218506, 0.6331501007080078 ], [ 0.6657137870788574, 0.6221053004264832, 0.8127102255821228 ], [ 0.3342862129211426, 0.12210529297590256, 0.6872897744178772 ], [ 0.3342862129211426, 0.37789469957351685, 0.1872897893190384 ], [ 0.6657137870788574, 0.8778946995735168, 0.3127101957798004 ], [ 0.727868914604187, 0.5017490983009338, 0.21024811267852783 ], [ 0.2721310555934906, 0.0017491000471636653, 0.28975188732147217 ], [ 0.2721310555934906, 0.49825090169906616, 0.7897518873214722 ], [ 0.727868914604187, 0.9982509016990662, 0.7102481126785278 ] ]
{ "a": 5.761411190032959, "b": 5.803240776062012, "c": 5.853886604309082, "alpha": 90, "beta": 112.3584976196289, "gamma": 90 }
14
P2Rh
general_inorganic
false
null
0.3705
0
-0.726723
false
null
null
mp-15954
[ "As", "Rh" ]
[ 33, 33, 33, 33, 33, 33, 33, 33, 45, 45, 45, 45 ]
12
2
[ [ 0.8432239890098572, 0.12773610651493073, 0.12993916869163513 ], [ 0.15677599608898163, 0.6277360916137695, 0.37006083130836487 ], [ 0.15677599608898163, 0.8722639083862305, 0.8700608015060425 ], [ 0.8432239890098572, 0.3722638785839081, 0.6299391984939575 ], [ 0.6614574193954468, 0.6288681030273438, 0.8175614476203918 ], [ 0.3385425806045532, 0.12886811792850494, 0.6824385523796082 ], [ 0.3385425806045532, 0.37113186717033386, 0.18243856728076935 ], [ 0.6614574193954468, 0.8711318969726562, 0.31756141781806946 ], [ 0.7279109358787537, 0.5011011362075806, 0.21090124547481537 ], [ 0.2720890939235687, 0.0011011300375685096, 0.2890987694263458 ], [ 0.2720890939235687, 0.49889886379241943, 0.7890987396240234 ], [ 0.7279109358787537, 0.9988988637924194, 0.7109012603759766 ] ]
{ "a": 6.0883870124816895, "b": 6.103484630584717, "c": 6.178897380828857, "alpha": 90, "beta": 114.09723663330078, "gamma": 90 }
14
As2Rh
general_inorganic
false
null
0.2625
0
-0.572593
false
null
null
mp-1605
[ "O", "Ag" ]
[ 47, 47, 47, 47, 47, 47, 8, 8, 8, 8, 8, 8, 8, 8 ]
14
2
[ [ 0.21320222318172455, 0.8583855032920837, 0.9508253335952759 ], [ 0.7867977619171143, 0.35838553309440613, 0.5491746664047241 ], [ 0.7867977619171143, 0.14161446690559387, 0.04917468503117561 ], [ 0.21320222318172455, 0.6416144967079163, 0.4508253037929535 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.5 ], [ 0.45375800132751465, 0.6910305619239807, 0.16907593607902527 ], [ 0.5462419986724854, 0.1910305768251419, 0.33092406392097473 ], [ 0.5462419986724854, 0.3089694082736969, 0.8309240937232971 ], [ 0.45375800132751465, 0.8089694380760193, 0.6690759062767029 ], [ 0.024807600304484367, 0.9553019404411316, 0.22652100026607513 ], [ 0.9751924276351929, 0.455301970243454, 0.27347898483276367 ], [ 0.024807600304484367, 0.5446980595588684, 0.7265210151672363 ], [ 0.9751924276351929, 0.044698040932416916, 0.7734789848327637 ] ]
{ "a": 3.6010305881500244, "b": 9.231712341308594, "c": 5.676299095153809, "alpha": 90, "beta": 104.60375213623047, "gamma": 90 }
14
Ag3O4
hard_negative
false
null
0
0
-0.401446
true
[ "oxide", "metallic" ]
null
mp-1618
[ "P", "Pd" ]
[ 15, 15, 15, 15, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
28
2
[ [ 0.12303383648395538, 0.7616409659385681, 0.7491685152053833 ], [ 0.8769661784172058, 0.2616409659385681, 0.7508314847946167 ], [ 0.8769661784172058, 0.2383590191602707, 0.2508314847946167 ], [ 0.12303383648395538, 0.7383590340614319, 0.2491685152053833 ], [ 0.4701634347438812, 0.8671830892562866, 0.9313390254974365 ], [ 0.5298365950584412, 0.36718305945396423, 0.5686609745025635 ], [ 0.5298365950584412, 0.13281694054603577, 0.06866096705198288 ], [ 0.4701634347438812, 0.6328169107437134, 0.4313390254974365 ], [ 0.22712425887584686, 0.13512127101421356, 0.43134596943855286 ], [ 0.7728757262229919, 0.6351212859153748, 0.06865402311086655 ], [ 0.7728757262229919, 0.8648787140846252, 0.5686540007591248 ], [ 0.22712425887584686, 0.36487874388694763, 0.9313459992408752 ], [ 0.2879473567008972, 0.8664458990097046, 0.5652798414230347 ], [ 0.7120526432991028, 0.3664458692073822, 0.9347201585769653 ], [ 0.7120526432991028, 0.1335541307926178, 0.43472012877464294 ], [ 0.2879473567008972, 0.6335541009902954, 0.06527985632419586 ], [ 0.13378681242465973, 0.41911429166793823, 0.24856476485729218 ], [ 0.8662132024765015, 0.9191142916679382, 0.251435250043869 ], [ 0.8662132024765015, 0.5808857083320618, 0.7514352202415466 ], [ 0.13378681242465973, 0.08088570833206177, 0.7485647797584534 ], [ 0.3795750141143799, 0.5808612704277039, 0.7482762932777405 ], [ 0.6204249858856201, 0.08086126297712326, 0.7517237067222595 ], [ 0.6204249858856201, 0.41913872957229614, 0.2517237067222595 ], [ 0.3795750141143799, 0.9191387295722961, 0.24827629327774048 ], [ 0.041894230991601944, 0.36479803919792175, 0.5660116076469421 ], [ 0.958105742931366, 0.8647980690002441, 0.9339883923530579 ], [ 0.958105742931366, 0.6352019309997559, 0.43398839235305786 ], [ 0.041894230991601944, 0.13520196080207825, 0.06601162254810333 ] ]
{ "a": 5.709237575531006, "b": 9.510858535766602, "c": 8.283682823181152, "alpha": 90, "beta": 110.29930877685547, "gamma": 90 }
14
PPd6
hard_negative
false
null
0
0
-0.313427
true
[ "metallic" ]
null
mp-1645
[ "Al", "Rh" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 45, 45, 45, 45 ]
22
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.5 ], [ 0.7121152281761169, 0.6054321527481079, 0.5387778878211975 ], [ 0.28788480162620544, 0.10543213784694672, 0.9612221121788025 ], [ 0.902615487575531, 0.5231591463088989, 0.26995769143104553 ], [ 0.09738451987504959, 0.023159150034189224, 0.23004230856895447 ], [ 0.09738451987504959, 0.4768408536911011, 0.7300423383712769 ], [ 0.902615487575531, 0.9768408536911011, 0.7699576616287231 ], [ 0.8886936902999878, 0.30438587069511414, 0.9962515234947205 ], [ 0.11130630970001221, 0.8043859004974365, 0.5037484765052795 ], [ 0.11130630970001221, 0.6956140995025635, 0.003748490009456873 ], [ 0.8886936902999878, 0.19561411440372467, 0.49625152349472046 ], [ 0.597680389881134, 0.2134103626012802, 0.22709405422210693 ], [ 0.4023195803165436, 0.7134103775024414, 0.27290594577789307 ], [ 0.4023195803165436, 0.7865896224975586, 0.7729059457778931 ], [ 0.597680389881134, 0.286589652299881, 0.7270940542221069 ], [ 0.7121152281761169, 0.8945678472518921, 0.03877789154648781 ], [ 0.28788480162620544, 0.3945678472518921, 0.4612221121788025 ], [ 0.7638071179389954, 0.6228321194648743, 0.8309872150421143 ], [ 0.23619291186332703, 0.12283208966255188, 0.6690127849578857 ], [ 0.23619291186332703, 0.3771679103374481, 0.16901281476020813 ], [ 0.7638071179389954, 0.8771678805351257, 0.33098718523979187 ] ]
{ "a": 6.321863651275635, "b": 6.4218034744262695, "c": 8.657774925231934, "alpha": 90, "beta": 95.22700500488281, "gamma": 90 }
14
Al9Rh2
hard_negative
false
null
0
0
-0.524022
true
[ "metallic" ]
null
mp-16488
[ "Al", "Co" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 27, 27, 27, 27 ]
22
2
[ [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.9067324995994568, 0.9628818035125732, 0.7666698694229126 ], [ 0.093267522752285, 0.46288183331489563, 0.7333301305770874 ], [ 0.093267522752285, 0.037118181586265564, 0.2333301305770874 ], [ 0.9067324995994568, 0.5371181964874268, 0.2666698694229126 ], [ 0.5876249670982361, 0.28870436549186707, 0.7304906845092773 ], [ 0.4123750329017639, 0.7887043356895447, 0.7695093154907227 ], [ 0.4123750329017639, 0.7112956643104553, 0.26950934529304504 ], [ 0.5876249670982361, 0.21129563450813293, 0.23049065470695496 ], [ 0.8906838297843933, 0.19183818995952606, 0.4971080422401428 ], [ 0.10931617766618729, 0.6918382048606873, 0.002891950076445937 ], [ 0.10931617766618729, 0.8081617951393127, 0.5028919577598572 ], [ 0.8906838297843933, 0.30816179513931274, 0.9971080422401428 ], [ 0.7150465250015259, 0.6135881543159485, 0.543047308921814 ], [ 0.28495344519615173, 0.1135881319642067, 0.956952691078186 ], [ 0.28495344519615173, 0.3864118754863739, 0.4569527208805084 ], [ 0.7150465250015259, 0.8864118456840515, 0.04304727911949158 ], [ 0.7639482617378235, 0.6174246668815613, 0.8332171440124512 ], [ 0.23605172336101532, 0.11742466688156128, 0.6667828559875488 ], [ 0.23605172336101532, 0.3825753331184387, 0.16678282618522644 ], [ 0.7639482617378235, 0.8825753331184387, 0.33321717381477356 ] ]
{ "a": 6.1412529945373535, "b": 6.2288007736206055, "c": 8.455737113952637, "alpha": 90, "beta": 95.18179321289062, "gamma": 90 }
14
Al9Co2
hard_negative
false
null
0
0
-0.29703
true
[ "metallic" ]
null
mp-16897
[ "Sr", "Sb" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
40
2
[ [ 0.2542337477207184, 0.8757156133651733, 0.003932139836251736 ], [ 0.7457662224769592, 0.37571561336517334, 0.4960678517818451 ], [ 0.7457662224769592, 0.12428437918424606, 0.9960678815841675 ], [ 0.2542337477207184, 0.6242843866348267, 0.5039321184158325 ], [ 0.7531319856643677, 0.873329222202301, 0.5055096745491028 ], [ 0.24686801433563232, 0.3733292520046234, 0.9944903254508972 ], [ 0.24686801433563232, 0.1266707479953766, 0.4944903254508972 ], [ 0.7531319856643677, 0.626670777797699, 0.005509660113602877 ], [ 0.9914699792861938, 0.7217144966125488, 0.7566298842430115 ], [ 0.00853004027158022, 0.22171446681022644, 0.7433701157569885 ], [ 0.00853004027158022, 0.27828553318977356, 0.24337010085582733 ], [ 0.9914699792861938, 0.7782855033874512, 0.25662991404533386 ], [ 0.4904352128505707, 0.5283751487731934, 0.7466511130332947 ], [ 0.5095648169517517, 0.028375130146741867, 0.7533488869667053 ], [ 0.5095648169517517, 0.47162488102912903, 0.25334885716438293 ], [ 0.4904352128505707, 0.9716248512268066, 0.24665114283561707 ], [ 0.26477113366127014, 0.632492184638977, 0.9265883564949036 ], [ 0.7352288961410522, 0.13249218463897705, 0.5734116435050964 ], [ 0.7352288961410522, 0.36750781536102295, 0.07341162860393524 ], [ 0.26477113366127014, 0.867507815361023, 0.42658835649490356 ], [ 0.5309774875640869, 0.7767767310142517, 0.8398831486701965 ], [ 0.4690225124359131, 0.2767767012119293, 0.6601168513298035 ], [ 0.4690225124359131, 0.22322328388690948, 0.16011683642864227 ], [ 0.5309774875640869, 0.7232232689857483, 0.33988314867019653 ], [ 0.4165441691875458, 0.7960571050643921, 0.6586192846298218 ], [ 0.5834558010101318, 0.2960570752620697, 0.8413807153701782 ], [ 0.5834558010101318, 0.2039429098367691, 0.3413807153701782 ], [ 0.4165441691875458, 0.7039428949356079, 0.15861928462982178 ], [ 0.08930057287216187, 0.9534521102905273, 0.6551167368888855 ], [ 0.9106994271278381, 0.45345211029052734, 0.8448832631111145 ], [ 0.9106994271278381, 0.04654787853360176, 0.3448832333087921 ], [ 0.08930057287216187, 0.5465478897094727, 0.15511676669120789 ], [ 0.9707018136978149, 0.9700562953948975, 0.8359984159469604 ], [ 0.029298169538378716, 0.47005629539489746, 0.6640015840530396 ], [ 0.029298169538378716, 0.02994370087981224, 0.16400158405303955 ], [ 0.9707018136978149, 0.5299437046051025, 0.33599841594696045 ], [ 0.7666943669319153, 0.614751398563385, 0.5780915021896362 ], [ 0.23330561816692352, 0.11475139856338501, 0.9219084978103638 ], [ 0.23330561816692352, 0.385248601436615, 0.42190852761268616 ], [ 0.7666943669319153, 0.885248601436615, 0.07809147983789444 ] ]
{ "a": 6.734147071838379, "b": 13.091697692871094, "c": 15.370955467224121, "alpha": 90, "beta": 90.11978912353516, "gamma": 90 }
14
Sr2Sb3
general_inorganic
false
null
0.1559
0
-0.91373
false
null
null
mp-16922
[ "Sb", "Ba" ]
[ 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
40
2
[ [ 0.4728480577468872, 0.5237363576889038, 0.7453575730323792 ], [ 0.5271519422531128, 0.023736340925097466, 0.7546424269676208 ], [ 0.5271519422531128, 0.4762636721134186, 0.25464242696762085 ], [ 0.4728480577468872, 0.9762636423110962, 0.24535757303237915 ], [ 0.9751756191253662, 0.772663414478302, 0.26112401485443115 ], [ 0.024824390187859535, 0.2726634442806244, 0.23887598514556885 ], [ 0.024824390187859535, 0.2273365706205368, 0.7388759851455688 ], [ 0.9751756191253662, 0.727336585521698, 0.7611240148544312 ], [ 0.7473103404045105, 0.8741595149040222, 0.5084261298179626 ], [ 0.2526896595954895, 0.3741595149040222, 0.9915738701820374 ], [ 0.2526896595954895, 0.12584048509597778, 0.49157387018203735 ], [ 0.7473103404045105, 0.6258404850959778, 0.008426129817962646 ], [ 0.2465292066335678, 0.6230840682983398, 0.5065717101097107 ], [ 0.753470778465271, 0.12308406084775925, 0.9934282898902893 ], [ 0.753470778465271, 0.37691593170166016, 0.4934282898902893 ], [ 0.2465292066335678, 0.8769159317016602, 0.006571710109710693 ], [ 0.7581107020378113, 0.6151347160339355, 0.5818333029747009 ], [ 0.24188928306102753, 0.11513473093509674, 0.9181666970252991 ], [ 0.24188928306102753, 0.38486528396606445, 0.4181666970252991 ], [ 0.7581107020378113, 0.8848652839660645, 0.08183330297470093 ], [ 0.9999488592147827, 0.9803816676139832, 0.8301172256469727 ], [ 0.00005112999861012213, 0.48038163781166077, 0.6698827743530273 ], [ 0.00005112999861012213, 0.01961834914982319, 0.16988274455070496 ], [ 0.9999488592147827, 0.5196183323860168, 0.33011725544929504 ], [ 0.1036258265376091, 0.5495155453681946, 0.15813985466957092 ], [ 0.8963741660118103, 0.04951557144522667, 0.3418601453304291 ], [ 0.8963741660118103, 0.45048442482948303, 0.8418601155281067 ], [ 0.1036258265376091, 0.9504844546318054, 0.6581398844718933 ], [ 0.40885648131370544, 0.7939164638519287, 0.6656286716461182 ], [ 0.5911435484886169, 0.2939164936542511, 0.8343713283538818 ], [ 0.5911435484886169, 0.2060835063457489, 0.33437132835388184 ], [ 0.40885648131370544, 0.7060835361480713, 0.16562868654727936 ], [ 0.2593136131763458, 0.6340762376785278, 0.9277783036231995 ], [ 0.7406864166259766, 0.13407625257968903, 0.5722216963768005 ], [ 0.7406864166259766, 0.3659237325191498, 0.07222166657447815 ], [ 0.2593136131763458, 0.8659237623214722, 0.42777833342552185 ], [ 0.5047255754470825, 0.7690876722335815, 0.839701771736145 ], [ 0.4952744245529175, 0.26908767223358154, 0.660298228263855 ], [ 0.4952744245529175, 0.23091234266757965, 0.1602982133626938 ], [ 0.5047255754470825, 0.7309123277664185, 0.339701771736145 ] ]
{ "a": 7.038608551025391, "b": 13.675339698791504, "c": 16.060684204101562, "alpha": 90, "beta": 90.2601318359375, "gamma": 90 }
14
Ba2Sb3
general_inorganic
false
null
0.3248
0
-0.962356
false
null
null
mp-17407
[ "F", "Au" ]
[ 79, 79, 79, 79, 79, 79, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
22
2
[ [ 0.6398956179618835, 0.32048580050468445, 0.9577903747558594 ], [ 0.36010441184043884, 0.8204857707023621, 0.5422096252441406 ], [ 0.36010441184043884, 0.6795142292976379, 0.04220961034297943 ], [ 0.6398956179618835, 0.17951419949531555, 0.45779040455818176 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.844305694103241, 0.47808387875556946, 0.11103887856006622 ], [ 0.15569429099559784, 0.9780838489532471, 0.3889611065387726 ], [ 0.15569429099559784, 0.5219161510467529, 0.888961136341095 ], [ 0.844305694103241, 0.021916130557656288, 0.611038863658905 ], [ 0.6661921739578247, 0.9031597375869751, 0.8514102697372437 ], [ 0.3338078260421753, 0.4031597077846527, 0.6485897302627563 ], [ 0.44748350977897644, 0.3433167040348053, 0.30271920561790466 ], [ 0.5525164604187012, 0.8433166742324829, 0.19728079438209534 ], [ 0.5525164604187012, 0.6566833257675171, 0.6972808241844177 ], [ 0.44748350977897644, 0.1566833108663559, 0.8027191758155823 ], [ 0.9141387343406677, 0.2679082453250885, 0.7495801448822021 ], [ 0.08586127310991287, 0.7679082751274109, 0.7504198551177979 ], [ 0.08586127310991287, 0.7320917248725891, 0.25041985511779785 ], [ 0.9141387343406677, 0.2320917546749115, 0.24958014488220215 ], [ 0.6661921739578247, 0.5968402624130249, 0.35141026973724365 ], [ 0.3338078260421753, 0.09684029221534729, 0.14858971536159515 ] ]
{ "a": 5.204989433288574, "b": 10.715680122375488, "c": 7.740889549255371, "alpha": 90, "beta": 132.18515014648438, "gamma": 90 }
14
Au3F8
general_inorganic
false
null
0.5426
0
-1.089517
false
[ "halide" ]
null
mp-1806
[ "O", "Rb" ]
[ 37, 37, 37, 37, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
16
2
[ [ 0.22347000241279602, 0.2566800117492676, 0.5854189991950989 ], [ 0.7765300273895264, 0.7566800117492676, 0.9145810008049011 ], [ 0.7765300273895264, 0.7433199882507324, 0.4145810008049011 ], [ 0.22347000241279602, 0.24332000315189362, 0.08541899919509888 ], [ 0.10733500123023987, 0.5625889897346497, 0.7972850203514099 ], [ 0.8926650285720825, 0.06258899718523026, 0.7027149796485901 ], [ 0.8926650285720825, 0.43741101026535034, 0.20271499454975128 ], [ 0.10733500123023987, 0.9374110102653503, 0.2972849905490875 ], [ 0.29047998785972595, 0.7941910028457642, 0.40011999011039734 ], [ 0.7095199823379517, 0.29419100284576416, 0.09988000243902206 ], [ 0.7095199823379517, 0.20580899715423584, 0.5998799800872803 ], [ 0.29047998785972595, 0.7058089971542358, 0.9001200199127197 ], [ 0.3147920072078705, 0.7428640127182007, 0.5574120283126831 ], [ 0.6852080225944519, 0.2428639978170395, 0.9425879716873169 ], [ 0.6852080225944519, 0.2571359872817993, 0.4425880014896393 ], [ 0.3147920072078705, 0.7571359872817993, 0.05741199851036072 ] ]
{ "a": 6.656225204467773, "b": 6.176114082336426, "c": 9.017873764038086, "alpha": 90, "beta": 123.88005828857422, "gamma": 90 }
14
RbO3
general_inorganic
false
null
0.8986
0.08276
-0.646435
false
[ "oxide" ]
null
mp-1853
[ "P", "Sr" ]
[ 38, 38, 38, 38, 38, 38, 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 ]
34
2
[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.805901825428009, 0.8430516123771667, 0.11271636933088303 ], [ 0.19409820437431335, 0.34305161237716675, 0.3872836232185364 ], [ 0.19409820437431335, 0.15694840252399445, 0.8872836232185364 ], [ 0.805901825428009, 0.6569483876228333, 0.6127163767814636 ], [ 0.3861299455165863, 0.676760196685791, 0.04919572174549103 ], [ 0.6138700842857361, 0.17676018178462982, 0.45080429315567017 ], [ 0.6138700842857361, 0.32323983311653137, 0.9508042931556702 ], [ 0.3861299455165863, 0.823239803314209, 0.5491957068443298 ], [ 0.7168891429901123, 0.5829796195030212, 0.14118629693984985 ], [ 0.2831108570098877, 0.08297961950302124, 0.35881370306015015 ], [ 0.2831108570098877, 0.41702038049697876, 0.8588137030601501 ], [ 0.7168891429901123, 0.9170203804969788, 0.6411862969398499 ], [ 0.37555354833602905, 0.7086385488510132, 0.2286861538887024 ], [ 0.624446451663971, 0.2086385190486908, 0.2713138461112976 ], [ 0.624446451663971, 0.2913614809513092, 0.7713138461112976 ], [ 0.37555354833602905, 0.7913614511489868, 0.7286861538887024 ], [ 0.4220711886882782, 0.5528201460838318, 0.31841790676116943 ], [ 0.5779287815093994, 0.052820149809122086, 0.18158209323883057 ], [ 0.5779287815093994, 0.4471798539161682, 0.6815820932388306 ], [ 0.4220711886882782, 0.9471798539161682, 0.8184179067611694 ], [ 0.7496160864830017, 0.7732685208320618, 0.3613225221633911 ], [ 0.2503838837146759, 0.27326852083206177, 0.1386774778366089 ], [ 0.2503838837146759, 0.22673146426677704, 0.6386774778366089 ], [ 0.7496160864830017, 0.7267314791679382, 0.8613225221633911 ], [ 0.257761150598526, 0.0031666799914091825, 0.18457281589508057 ], [ 0.7422388195991516, 0.503166675567627, 0.31542718410491943 ], [ 0.7422388195991516, 0.996833324432373, 0.8154271841049194 ], [ 0.257761150598526, 0.49683332443237305, 0.6845728158950806 ], [ 0.9674511551856995, 0.6479144096374512, 0.3532056510448456 ], [ 0.032548870891332626, 0.14791437983512878, 0.14679434895515442 ], [ 0.032548870891332626, 0.3520856201648712, 0.6467943787574768 ], [ 0.9674511551856995, 0.8520855903625488, 0.8532056212425232 ] ]
{ "a": 6.368351459503174, "b": 12.8016996383667, "c": 11.774750709533691, "alpha": 90, "beta": 122.54296875, "gamma": 90 }
14
Sr3P14
general_inorganic
false
null
1.8291
0.003371
-0.543165
false
null
null
mp-18856
[ "O", "Mo" ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
32
2
[ [ 0.5385939478874207, 0.45685407519340515, 0.28680795431137085 ], [ 0.46140608191490173, 0.9568541049957275, 0.21319204568862915 ], [ 0.46140608191490173, 0.5431458950042725, 0.7131920456886292 ], [ 0.5385939478874207, 0.043145909905433655, 0.7868079543113708 ], [ 0.04089618846774101, 0.464977502822876, 0.7913356423377991 ], [ 0.9591038227081299, 0.964977502822876, 0.7086643576622009 ], [ 0.9591038227081299, 0.535022497177124, 0.20866434276103973 ], [ 0.04089618846774101, 0.035022489726543427, 0.2913356423377991 ], [ 0.7058484554290771, 0.013345319777727127, 0.4977955222129822 ], [ 0.29415154457092285, 0.5133453011512756, 0.0022044701036065817 ], [ 0.29415154457092285, 0.9866546988487244, 0.5022044777870178 ], [ 0.7058484554290771, 0.486654669046402, 0.9977955222129822 ], [ 0.7122710943222046, 0.4473533034324646, 0.5038208365440369 ], [ 0.287728875875473, 0.9473533034324646, 0.9961791634559631 ], [ 0.287728875875473, 0.5526466965675354, 0.4961791932582855 ], [ 0.7122710943222046, 0.0526467002928257, 0.0038208100013434887 ], [ 0.21220290660858154, 0.037051890045404434, 0.21024329960346222 ], [ 0.7877970933914185, 0.5370519161224365, 0.2897566854953766 ], [ 0.7877970933914185, 0.9629480838775635, 0.789756715297699 ], [ 0.21220290660858154, 0.46294811367988586, 0.710243284702301 ], [ 0.21436212956905365, 0.4639715254306793, 0.21485131978988647 ], [ 0.7856378555297852, 0.9639714956283569, 0.2851486802101135 ], [ 0.7856378555297852, 0.5360285043716431, 0.7851486802101135 ], [ 0.21436212956905365, 0.03602847829461098, 0.7148513197898865 ], [ 0.009372740052640438, 0.26063793897628784, 0.2927504777908325 ], [ 0.9906272888183594, 0.7606379389762878, 0.2072495073080063 ], [ 0.9906272888183594, 0.7393620610237122, 0.7072495222091675 ], [ 0.009372740052640438, 0.23936204612255096, 0.7927504777908325 ], [ 0.5244714617729187, 0.2604959309101105, 0.7303072810173035 ], [ 0.4755285680294037, 0.7604959607124329, 0.7696927189826965 ], [ 0.4755285680294037, 0.7395040392875671, 0.26969271898269653 ], [ 0.5244714617729187, 0.23950405418872833, 0.23030726611614227 ] ]
{ "a": 7.183863162994385, "b": 7.611944675445557, "c": 10.502737998962402, "alpha": 90, "beta": 132.04122924804688, "gamma": 90 }
14
MoO3
general_inorganic
false
null
1.3714
0.00007
-1.924572
false
[ "oxide" ]
null
mp-1945
[ "Cu", "Nd" ]
[ 60, 60, 60, 60, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
28
2
[ [ 0.2581275403499603, 0.9366856217384338, 0.7609553933143616 ], [ 0.7418724894523621, 0.43668562173843384, 0.7390446066856384 ], [ 0.7418724894523621, 0.06331439316272736, 0.23904460668563843 ], [ 0.2581275403499603, 0.5633143782615662, 0.2609553933143616 ], [ 0.5016647577285767, 0.30709585547447205, 0.06669008731842041 ], [ 0.49833521246910095, 0.8070958852767944, 0.4333099126815796 ], [ 0.49833521246910095, 0.6929041147232056, 0.9333099126815796 ], [ 0.5016647577285767, 0.19290412962436676, 0.5666900873184204 ], [ 0.007799140177667141, 0.8108524680137634, 0.4359378218650818 ], [ 0.9922008514404297, 0.31085243821144104, 0.06406217068433762 ], [ 0.9922008514404297, 0.18914754688739777, 0.5640621781349182 ], [ 0.007799140177667141, 0.6891475319862366, 0.9359378218650818 ], [ 0.24711596965789795, 0.8566368222236633, 0.14902295172214508 ], [ 0.752884030342102, 0.35663682222366333, 0.3509770631790161 ], [ 0.752884030342102, 0.14336319267749786, 0.8509770631790161 ], [ 0.24711596965789795, 0.6433631777763367, 0.6490229368209839 ], [ 0.24854278564453125, 0.24468378722667694, 0.8183404207229614 ], [ 0.7514572143554688, 0.7446838021278381, 0.6816595792770386 ], [ 0.7514572143554688, 0.7553161978721619, 0.18165959417819977 ], [ 0.24854278564453125, 0.25531619787216187, 0.3183404207229614 ], [ 0.22914175689220428, 0.4027261435985565, 0.5642083883285522 ], [ 0.7708582282066345, 0.9027261734008789, 0.9357916116714478 ], [ 0.7708582282066345, 0.5972738265991211, 0.43579164147377014 ], [ 0.22914175689220428, 0.09727384895086288, 0.06420837342739105 ], [ 0.2506568133831024, 0.48381394147872925, 0.901690661907196 ], [ 0.74934321641922, 0.9838139414787292, 0.598309338092804 ], [ 0.74934321641922, 0.5161860585212708, 0.09830933809280396 ], [ 0.2506568133831024, 0.016186049208045006, 0.40169066190719604 ] ]
{ "a": 5.05304479598999, "b": 10.026705741882324, "c": 7.9947075843811035, "alpha": 90, "beta": 91.22782897949219, "gamma": 90 }
14
NdCu6
hard_negative
false
null
0
0.010676
-0.128059
true
[ "metallic" ]
null
mp-200
[ "P", "La" ]
[ 57, 57, 57, 57, 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 ]
32
2
[ [ 0.8859817981719971, 0.651023805141449, 0.28335443139076233 ], [ 0.11401821672916412, 0.15102382004261017, 0.21664558351039886 ], [ 0.11401821672916412, 0.348976194858551, 0.7166455984115601 ], [ 0.8859817981719971, 0.848976194858551, 0.7833544015884399 ], [ 0.28752467036247253, 0.7803491353988647, 0.749040424823761 ], [ 0.7124752998352051, 0.28034913539886475, 0.750959575176239 ], [ 0.7124752998352051, 0.21965086460113525, 0.250959575176239 ], [ 0.28752467036247253, 0.7196508646011353, 0.249040424823761 ], [ 0.6846484541893005, 0.5354796648025513, 0.5903564095497131 ], [ 0.31535154581069946, 0.035479649901390076, 0.9096435904502869 ], [ 0.31535154581069946, 0.46452033519744873, 0.40964359045028687 ], [ 0.6846484541893005, 0.9645203351974487, 0.09035640954971313 ], [ 0.6375025510787964, 0.8868005275726318, 0.26235219836235046 ], [ 0.3624974191188812, 0.38680049777030945, 0.23764778673648834 ], [ 0.3624974191188812, 0.11319948732852936, 0.7376477718353271 ], [ 0.6375025510787964, 0.6131994724273682, 0.7623522281646729 ], [ 0.29607561230659485, 0.6613690853118896, 0.049259819090366364 ], [ 0.7039244174957275, 0.16136905550956726, 0.45074018836021423 ], [ 0.7039244174957275, 0.33863094449043274, 0.9507401585578918 ], [ 0.29607561230659485, 0.8386309146881104, 0.5492598414421082 ], [ 0.26862454414367676, 0.899611234664917, 0.1802564263343811 ], [ 0.7313754558563232, 0.3996112644672394, 0.3197435736656189 ], [ 0.7313754558563232, 0.10038874298334122, 0.8197435736656189 ], [ 0.26862454414367676, 0.600388765335083, 0.6802564263343811 ], [ 0.16313299536705017, 0.4890049397945404, 0.009453989565372467 ], [ 0.8368669748306274, 0.9890049695968628, 0.49054601788520813 ], [ 0.8368669748306274, 0.5109950304031372, 0.9905459880828857 ], [ 0.16313299536705017, 0.010995060205459595, 0.5094540119171143 ], [ 0.682854950428009, 0.6886419653892517, 0.47078973054885864 ], [ 0.31714507937431335, 0.1886419653892517, 0.029210280627012253 ], [ 0.31714507937431335, 0.3113580346107483, 0.5292102694511414 ], [ 0.682854950428009, 0.8113580346107483, 0.9707897305488586 ] ]
{ "a": 7.04071044921875, "b": 11.747166633605957, "c": 10.328868865966797, "alpha": 90, "beta": 129.5481414794922, "gamma": 90 }
14
LaP7
general_inorganic
false
null
0.8617
0
-0.514802
false
null
null
mp-20078
[ "O", "Pb" ]
[ 82, 82, 82, 82, 82, 82, 82, 82, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.9113988876342773, 0.24564312398433685, 0.8829380869865417 ], [ 0.08860114216804504, 0.745643138885498, 0.6170619130134583 ], [ 0.08860114216804504, 0.754356861114502, 0.11706189066171646 ], [ 0.9113988876342773, 0.25435686111450195, 0.38293811678886414 ], [ 0.3877425491809845, 0.2583034336566925, 0.8538528084754944 ], [ 0.6122574210166931, 0.7583034634590149, 0.6461471915245056 ], [ 0.6122574210166931, 0.7416965365409851, 0.1461472064256668 ], [ 0.3877425491809845, 0.2416965663433075, 0.3538528084754944 ], [ 0.6312774419784546, 0.37307533621788025, 0.7348669171333313 ], [ 0.3687225580215454, 0.8730753660202026, 0.7651330828666687 ], [ 0.3687225580215454, 0.6269246339797974, 0.2651330828666687 ], [ 0.6312774419784546, 0.12692466378211975, 0.2348669171333313 ], [ 0.19055059552192688, 0.091196708381176, 0.050430841743946075 ], [ 0.8094493746757507, 0.5911967158317566, 0.4495691657066345 ], [ 0.8094493746757507, 0.9088032841682434, 0.9495691657066345 ], [ 0.19055059552192688, 0.4088032841682434, 0.5504308342933655 ], [ 0.06630268692970276, 0.5674954652786255, 0.8596016764640808 ], [ 0.9336972832679749, 0.0674954429268837, 0.6403983235359192 ], [ 0.9336972832679749, 0.4325045645236969, 0.14039835333824158 ], [ 0.06630268692970276, 0.9325045347213745, 0.3596016466617584 ] ]
{ "a": 7.600671768188477, "b": 5.680972099304199, "c": 7.850621700286865, "alpha": 90, "beta": 112.92730712890625, "gamma": 90 }
14
Pb2O3
general_inorganic
false
null
1.0749
0.009436
-1.393345
false
[ "oxide" ]
null
mp-2035237
[ "Cl", "Pb" ]
[ 82, 82, 82, 82, 82, 82, 82, 82, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
24
2
[ [ 0.34068799018859863, 0.7574642300605774, 0.8363542556762695 ], [ 0.8406999707221985, 0.2502594590187073, 0.41366052627563477 ], [ 0.6593120098114014, 0.2425357848405838, 0.16364571452140808 ], [ 0.6593120098114014, 0.257464200258255, 0.6636457443237305 ], [ 0.15929999947547913, 0.7502594590187073, 0.08633945882320404 ], [ 0.8406999707221985, 0.24974052608013153, 0.9136605262756348 ], [ 0.34068799018859863, 0.7425357699394226, 0.3363542854785919 ], [ 0.15929999947547913, 0.7497405409812927, 0.5863394737243652 ], [ 0.6925234198570251, 0.7506757974624634, 0.003031460102647543 ], [ 0.8073673844337463, 0.7458237409591675, 0.2530401647090912 ], [ 0.6925234198570251, 0.7493242025375366, 0.5030314326286316 ], [ 0.8073673844337463, 0.7541762590408325, 0.7530401349067688 ], [ 0.19263263046741486, 0.24582375586032867, 0.24695985019207 ], [ 0.9489119052886963, 0.2492208629846573, 0.08405757695436478 ], [ 0.05108807981014252, 0.7492208480834961, 0.4159424304962158 ], [ 0.4491124749183655, 0.7553591728210449, 0.6659895181655884 ], [ 0.5508875250816345, 0.2446407973766327, 0.3340104818344116 ], [ 0.9489119052886963, 0.2507791221141815, 0.5840575695037842 ], [ 0.4491124749183655, 0.7446408271789551, 0.16598951816558838 ], [ 0.05108807981014252, 0.7507791519165039, 0.9159424304962158 ], [ 0.30747658014297485, 0.2506757974624634, 0.496968537569046 ], [ 0.30747658014297485, 0.24932421743869781, 0.9969685673713684 ], [ 0.19263263046741486, 0.25417622923851013, 0.7469598650932312 ], [ 0.5508875250816345, 0.2553592026233673, 0.8340104818344116 ] ]
{ "a": 10.005009651184082, "b": 4.163630485534668, "c": 15.681801795959473, "alpha": 90, "beta": 90.01110076904297, "gamma": 90 }
14
PbCl2
general_inorganic
false
null
2.9382
0.013686
-1.295052
false
[ "halide" ]
null
mp-2084
[ "Si", "Ir" ]
[ 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, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77 ]
64
2
[ [ 0.5525549650192261, 0.2801492512226105, 0.6928719282150269 ], [ 0.4474450647830963, 0.7801492214202881, 0.8071280717849731 ], [ 0.4474450647830963, 0.7198507785797119, 0.30712804198265076 ], [ 0.5525549650192261, 0.21985074877738953, 0.19287194311618805 ], [ 0.382537841796875, 0.25193873047828674, 0.3556693494319916 ], [ 0.617462158203125, 0.7519387006759644, 0.14433063566684723 ], [ 0.617462158203125, 0.7480612993240356, 0.644330620765686 ], [ 0.382537841796875, 0.24806126952171326, 0.855669379234314 ], [ 0.2590347230434418, 0.48784783482551575, 0.20521028339862823 ], [ 0.7409652471542358, 0.9878478646278381, 0.29478970170021057 ], [ 0.7409652471542358, 0.5121521353721619, 0.794789731502533 ], [ 0.2590347230434418, 0.012152159586548805, 0.705210268497467 ], [ 0.9516458511352539, 0.14953121542930603, 0.408515065908432 ], [ 0.0483541414141655, 0.6495311856269836, 0.0914849191904068 ], [ 0.0483541414141655, 0.8504688143730164, 0.5914849042892456 ], [ 0.3279505968093872, 0.44321590662002563, 0.6650291085243225 ], [ 0.9516458511352539, 0.35046878457069397, 0.9085150957107544 ], [ 0.6492974162101746, 0.9373873472213745, 0.4916210174560547 ], [ 0.6492974162101746, 0.5626126527786255, 0.9916210174560547 ], [ 0.35070255398750305, 0.06261266767978668, 0.5083789825439453 ], [ 0.8613806962966919, 0.11320044845342636, 0.6086661219596863 ], [ 0.1386193186044693, 0.6132004261016846, 0.8913338780403137 ], [ 0.1386193186044693, 0.8867995738983154, 0.3913338780403137 ], [ 0.8613806962966919, 0.38679954409599304, 0.10866612941026688 ], [ 0.9264816641807556, 0.15722553431987762, 0.06814953684806824 ], [ 0.07351835817098618, 0.6572255492210388, 0.43185046315193176 ], [ 0.07351835817098618, 0.8427744507789612, 0.9318504333496094 ], [ 0.9264816641807556, 0.3427744507789612, 0.5681495666503906 ], [ 0.7430610656738281, 0.5104458332061768, 0.5760800838470459 ], [ 0.2569389045238495, 0.010445830412209034, 0.9239199161529541 ], [ 0.2569389045238495, 0.48955416679382324, 0.4239199161529541 ], [ 0.7430610656738281, 0.9895541667938232, 0.0760800763964653 ], [ 0.8660486340522766, 0.3906943202018738, 0.32820063829421997 ], [ 0.1339513659477234, 0.8906943202018738, 0.17179934680461884 ], [ 0.1339513659477234, 0.6093056797981262, 0.67179936170578 ], [ 0.8660486340522766, 0.10930567979812622, 0.82820063829422 ], [ 0.3279505968093872, 0.05678407847881317, 0.16502907872200012 ], [ 0.6720494031906128, 0.5567840933799744, 0.3349709212779999 ], [ 0.6720494031906128, 0.9432159066200256, 0.8349708914756775 ], [ 0.35070255398750305, 0.4373873174190521, 0.008378979749977589 ], [ 0.23304401338100433, 0.3357042670249939, 0.49391597509384155 ], [ 0.7669559717178345, 0.8357042670249939, 0.006084019783884287 ], [ 0.7669559717178345, 0.6642957329750061, 0.5060840249061584 ], [ 0.23304401338100433, 0.1642957180738449, 0.9939159750938416 ], [ 0.23612110316753387, 0.16609740257263184, 0.6326490640640259 ], [ 0.7638788819313049, 0.6660974025726318, 0.8673509359359741 ], [ 0.7638788819313049, 0.8339025974273682, 0.3673509657382965 ], [ 0.23612110316753387, 0.33390259742736816, 0.1326490342617035 ], [ 0.07987955957651138, 0.45677489042282104, 0.7723758220672607 ], [ 0.9201204180717468, 0.956774890422821, 0.7276241779327393 ], [ 0.9201204180717468, 0.543225109577179, 0.22762416303157806 ], [ 0.07987955957651138, 0.04322509840130806, 0.27237585186958313 ], [ 0.950681209564209, 0.25235646963119507, 0.7439846396446228 ], [ 0.0493188202381134, 0.7523564696311951, 0.7560153603553772 ], [ 0.0493188202381134, 0.7476435303688049, 0.2560153901576996 ], [ 0.950681209564209, 0.24764351546764374, 0.2439846247434616 ], [ 0.5675413608551025, 0.09322413802146912, 0.8965407609939575 ], [ 0.43245863914489746, 0.5932241678237915, 0.6034592390060425 ], [ 0.43245863914489746, 0.9067758321762085, 0.10345921665430069 ], [ 0.5675413608551025, 0.4067758619785309, 0.3965407907962799 ], [ 0.4283140003681183, 0.9015170335769653, 0.6112225651741028 ], [ 0.5716859698295593, 0.40151703357696533, 0.8887774348258972 ], [ 0.5716859698295593, 0.09848295897245407, 0.3887774646282196 ], [ 0.4283140003681183, 0.5984829664230347, 0.11122254282236099 ] ]
{ "a": 6.432855129241943, "b": 14.240538597106934, "c": 11.573058128356934, "alpha": 90, "beta": 116.50108337402344, "gamma": 90 }
14
Si5Ir3
general_inorganic
false
null
0.9438
0
-0.67346
false
null
null
mp-2220540
[ "O", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
22
2
[ [ 0, 0, 0.5 ], [ 0.6984394788742065, 0.31711000204086304, 0.19522950053215027 ], [ 0.30156049132347107, 0.682889997959137, 0.8047705292701721 ], [ 0.30156049132347107, 0.817110002040863, 0.30477049946784973 ], [ 0.6984394788742065, 0.18288999795913696, 0.6952294707298279 ], [ 0, 0.5, 0 ], [ 0.4552825093269348, 0.8161720037460327, 0.961140513420105 ], [ 0.9018574953079224, 0.22243599593639374, 0.40020450949668884 ], [ 0.09814249724149704, 0.7775639891624451, 0.5997955203056335 ], [ 0.5447174906730652, 0.18382799625396729, 0.03885950148105621 ], [ 0.5729085206985474, 0.9402170181274414, 0.32894250750541687 ], [ 0.9364475011825562, 0.0630050003528595, 0.6742194890975952 ], [ 0.06355249881744385, 0.5630049705505371, 0.8257805109024048 ], [ 0.427091509103775, 0.440216988325119, 0.17105750739574432 ], [ 0.09814249724149704, 0.7224360108375549, 0.09979549795389175 ], [ 0.4552825093269348, 0.6838279962539673, 0.461140513420105 ], [ 0.9018574953079224, 0.27756398916244507, 0.9002044796943665 ], [ 0.5447174906730652, 0.3161720037460327, 0.538859486579895 ], [ 0.5729085206985474, 0.5597829818725586, 0.8289424777030945 ], [ 0.9364475011825562, 0.4369949996471405, 0.1742195039987564 ], [ 0.06355249881744385, 0.9369950294494629, 0.3257805109024048 ], [ 0.427091509103775, 0.059783000499010086, 0.6710575222969055 ] ]
{ "a": 5.4626898765563965, "b": 8.107158660888672, "c": 9.151805877685547, "alpha": 90, "beta": 126.17085266113281, "gamma": 90 }
14
Cr3O8
general_inorganic
false
null
0.589
0.046633
-1.652324
false
[ "oxide" ]
null
mp-2236
[ "Ir", "U" ]
[ 92, 92, 92, 92, 92, 92, 92, 92, 77, 77, 77, 77, 77, 77, 77, 77 ]
16
2
[ [ 0.6517509818077087, 0.8612490296363831, 0.8626260161399841 ], [ 0.8482490181922913, 0.36124899983406067, 0.13737399876117706 ], [ 0.08753000199794769, 0.866998016834259, 0.3942109942436218 ], [ 0.4124700129032135, 0.36699798703193665, 0.6057890057563782 ], [ 0.34824898838996887, 0.13875100016593933, 0.13737399876117706 ], [ 0.15175099670886993, 0.6387509703636169, 0.8626260161399841 ], [ 0.9124699831008911, 0.13300199806690216, 0.6057890057563782 ], [ 0.5875300168991089, 0.633001983165741, 0.3942109942436218 ], [ 0.6612240076065063, 0.6001819968223572, 0.9088580012321472 ], [ 0.8387759923934937, 0.10018199682235718, 0.09114199876785278 ], [ 0.08785799890756607, 0.6036390066146851, 0.3567509949207306 ], [ 0.4121420085430145, 0.10363899916410446, 0.643248975276947 ], [ 0.33877599239349365, 0.3998180031776428, 0.09114199876785278 ], [ 0.16122399270534515, 0.8998180031776428, 0.9088580012321472 ], [ 0.9121419787406921, 0.39636099338531494, 0.643248975276947 ], [ 0.5878580212593079, 0.8963609933853149, 0.3567509949207306 ] ]
{ "a": 5.594366073608398, "b": 10.56015396118164, "c": 5.640734672546387, "alpha": 90, "beta": 99.38056945800781, "gamma": 90 }
14
UIr
hard_negative
false
null
0
0.000158
-0.496807
true
[ "metallic" ]
null
mp-22652
[ "S", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
24
2
[ [ 0.45910701155662537, 0.2742759883403778, 0.9235820174217224 ], [ 0.540893018245697, 0.7742760181427002, 0.5764179825782776 ], [ 0.540893018245697, 0.7257239818572998, 0.07641799747943878 ], [ 0.45910701155662537, 0.225723996758461, 0.4235819876194 ], [ 0.1736070066690445, 0.7080810070037842, 0.7107359766960144 ], [ 0.8263930082321167, 0.20808100700378418, 0.7892640233039856 ], [ 0.8263930082321167, 0.2919189929962158, 0.2892639935016632 ], [ 0.1736070066690445, 0.7919189929962158, 0.2107360064983368 ], [ 0.09142100065946579, 0.3012019991874695, 0.5620269775390625 ], [ 0.9085789918899536, 0.8012019991874695, 0.9379730224609375 ], [ 0.9085789918899536, 0.6987980008125305, 0.4379729926586151 ], [ 0.09142100065946579, 0.19879800081253052, 0.06202699989080429 ], [ 0.5927309989929199, 0.9266589879989624, 0.8388310074806213 ], [ 0.4072690010070801, 0.4266589879989624, 0.6611689925193787 ], [ 0.4072690010070801, 0.0733409970998764, 0.16116900742053986 ], [ 0.5927309989929199, 0.5733410120010376, 0.33883100748062134 ], [ 0.7584720253944397, 0.41445299983024597, 0.02434699982404709 ], [ 0.2415280044078827, 0.9144530296325684, 0.4756529927253723 ], [ 0.2415280044078827, 0.5855469703674316, 0.9756529927253723 ], [ 0.7584720253944397, 0.08554700016975403, 0.5243470072746277 ], [ 0.8687059879302979, 0.5670679807662964, 0.690201997756958 ], [ 0.13129399716854095, 0.06706800311803818, 0.809798002243042 ], [ 0.13129399716854095, 0.4329319894313812, 0.309798002243042 ], [ 0.8687059879302979, 0.9329320192337036, 0.190201997756958 ] ]
{ "a": 6.5203962326049805, "b": 5.646799087524414, "c": 7.940892219543457, "alpha": 90, "beta": 91.09275817871094, "gamma": 90 }
14
FeS
hard_negative
false
null
0.0349
0.165905
-0.591536
false
[ "sulfide" ]
null
mp-2287
[ "Si", "Rh" ]
[ 14, 14, 14, 14, 45, 45, 45, 45 ]
8
2
[ [ 0.2153063267469406, 0.35429295897483826, 0.9454514980316162 ], [ 0.7846936583518982, 0.8542929887771606, 0.5545485019683838 ], [ 0.7846936583518982, 0.6457070112228394, 0.05454852059483528 ], [ 0.2153063267469406, 0.14570702612400055, 0.4454514682292938 ], [ 0.700146496295929, 0.35721102356910706, 0.3796086013317108 ], [ 0.29985353350639343, 0.8572110533714294, 0.12039141356945038 ], [ 0.29985353350639343, 0.6427889466285706, 0.6203914284706116 ], [ 0.700146496295929, 0.14278897643089294, 0.8796085715293884 ] ]
{ "a": 4.565163612365723, "b": 4.567505836486816, "c": 5.595190525054932, "alpha": 90, "beta": 114.78778076171875, "gamma": 90 }
14
SiRh
hard_negative
false
null
0
0.024562
-0.816308
true
[ "metallic" ]
null
mp-23170
[ "O", "I" ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.14023803174495697, 0.12623780965805054, 0.31474539637565613 ], [ 0.8597619533538818, 0.6262378096580505, 0.18525460362434387 ], [ 0.8597619533538818, 0.8737621903419495, 0.6852546334266663 ], [ 0.14023803174495697, 0.37376219034194946, 0.8147453665733337 ], [ 0.6823684573173523, 0.25406259298324585, 0.8572386503219604 ], [ 0.3176315128803253, 0.7540625929832458, 0.6427613496780396 ], [ 0.3176315128803253, 0.7459374070167542, 0.14276131987571716 ], [ 0.6823684573173523, 0.24593740701675415, 0.35723868012428284 ], [ 0.9412683844566345, 0.25945183634757996, 0.4914824962615967 ], [ 0.05873161181807518, 0.7594518661499023, 0.008517489768564701 ], [ 0.05873161181807518, 0.7405481338500977, 0.5085175037384033 ], [ 0.9412683844566345, 0.24054816365242004, 0.9914824962615967 ], [ 0.6819342374801636, 0.34693631529808044, 0.6551496386528015 ], [ 0.3180657923221588, 0.8469362854957581, 0.8448503613471985 ], [ 0.3180657923221588, 0.6530637145042419, 0.3448503911495209 ], [ 0.6819342374801636, 0.15306368470191956, 0.15514960885047913 ], [ 0.3093104660511017, 0.044014450162649155, 0.5568419694900513 ], [ 0.6906895041465759, 0.5440144538879395, 0.9431580305099487 ], [ 0.6906895041465759, 0.9559855461120605, 0.4431580603122711 ], [ 0.3093104660511017, 0.45598554611206055, 0.05684193968772888 ], [ 0.3083941340446472, 0.04816281050443649, 0.21589058637619019 ], [ 0.6916058659553528, 0.5481628179550171, 0.2841094136238098 ], [ 0.6916058659553528, 0.9518371820449829, 0.7841094136238098 ], [ 0.3083941340446472, 0.4518371820449829, 0.7158905863761902 ] ]
{ "a": 7.827436447143555, "b": 6.766901969909668, "c": 8.298998832702637, "alpha": 90, "beta": 116.68794250488281, "gamma": 90 }
14
IO2
general_inorganic
false
null
1.4625
0.009558
-0.696474
false
[ "oxide", "halide" ]
null
mp-23216
[ "Br", "Sn" ]
[ 50, 50, 50, 50, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
20
2
[ [ 0.24800850450992584, 0.07743444293737411, 0.8667015433311462 ], [ 0.7519915103912354, 0.5774344205856323, 0.6332984566688538 ], [ 0.7519915103912354, 0.9225655794143677, 0.13329847157001495 ], [ 0.24800850450992584, 0.4225655496120453, 0.36670154333114624 ], [ 0.1909942626953125, 0.9143167734146118, 0.04861779138445854 ], [ 0.8090057373046875, 0.4143167734146118, 0.45138221979141235 ], [ 0.8090057373046875, 0.08568322658538818, 0.9513822197914124 ], [ 0.1909942626953125, 0.5856832265853882, 0.5486177802085876 ], [ 0.06146157905459404, 0.4254389703273773, 0.18542353808879852 ], [ 0.9385384321212769, 0.9254389405250549, 0.3145764470100403 ], [ 0.9385384321212769, 0.5745610594749451, 0.8145764470100403 ], [ 0.06146157905459404, 0.07456103712320328, 0.6854235529899597 ], [ 0.31144657731056213, 0.09808196872472763, 0.42620548605918884 ], [ 0.6885533928871155, 0.5980819463729858, 0.07379449903964996 ], [ 0.6885533928871155, 0.9019180536270142, 0.5737944841384888 ], [ 0.31144657731056213, 0.4019180238246918, 0.9262055158615112 ], [ 0.4303712546825409, 0.5851448774337769, 0.30556520819664 ], [ 0.5696287155151367, 0.08514489978551865, 0.19443479180335999 ], [ 0.5696287155151367, 0.41485509276390076, 0.6944347620010376 ], [ 0.4303712546825409, 0.9148551225662231, 0.8055652379989624 ] ]
{ "a": 10.590746879577637, "b": 7.134450912475586, "c": 10.721864700317383, "alpha": 90, "beta": 102.357421875, "gamma": 90 }
14
SnBr4
general_inorganic
false
null
2.7107
0
-1.117423
false
[ "halide" ]
null
mp-23217
[ "Rh", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 45, 45, 45, 45 ]
12
2
[ [ 0.1466827094554901, 0.3589574098587036, 0.37243202328681946 ], [ 0.8533172607421875, 0.8589574098587036, 0.12756797671318054 ], [ 0.8533172607421875, 0.6410425901412964, 0.6275679469108582 ], [ 0.1466827094554901, 0.1410425752401352, 0.8724320530891418 ], [ 0.34691599011421204, 0.8582966923713684, 0.6711335182189941 ], [ 0.6530840396881104, 0.3582967221736908, 0.8288664817810059 ], [ 0.6530840396881104, 0.1417032778263092, 0.32886648178100586 ], [ 0.34691599011421204, 0.6417033076286316, 0.17113353312015533 ], [ 0.2710302472114563, 0.49933290481567383, 0.7855743765830994 ], [ 0.7289697527885437, 0.9993329048156738, 0.7144256234169006 ], [ 0.7289697527885437, 0.5006670951843262, 0.21442562341690063 ], [ 0.2710302472114563, 0.0006671100272797048, 0.28557437658309937 ] ]
{ "a": 6.948902606964111, "b": 6.860326766967773, "c": 7.006392478942871, "alpha": 90, "beta": 116.982421875, "gamma": 90 }
14
Bi2Rh
hard_negative
false
null
0
0
-0.222823
true
[ "metallic" ]
null
mp-23261
[ "O", "I" ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0.3426835834980011, 0.17375606298446655, 0.6261167526245117 ], [ 0.1573164314031601, 0.6737560629844666, 0.37388327717781067 ], [ 0.6573164463043213, 0.8262439370155334, 0.37388327717781067 ], [ 0.8426835536956787, 0.32624393701553345, 0.6261167526245117 ], [ 0.2841724157333374, 0.6231251358985901, 0.8740491271018982 ], [ 0.2158275842666626, 0.12312512844800949, 0.1259508728981018 ], [ 0.7158275842666626, 0.3768748641014099, 0.1259508728981018 ], [ 0.7841724157333374, 0.8768748641014099, 0.8740491271018982 ], [ 0.3770826756954193, 0.4667552411556244, 0.7501962780952454 ], [ 0.12291731685400009, 0.9667552709579468, 0.24980375170707703 ], [ 0.6229172945022583, 0.5332447290420532, 0.24980375170707703 ], [ 0.8770827054977417, 0.03324475139379501, 0.7501962780952454 ], [ 0.2023145705461502, 0.9889400005340576, 0.6904275417327881 ], [ 0.297685444355011, 0.4889400005340576, 0.3095724284648895 ], [ 0.797685444355011, 0.011060000397264957, 0.3095724284648895 ], [ 0.702314555644989, 0.5110599994659424, 0.6904275417327881 ], [ 0.8449074029922485, 0.15281465649604797, 0.9863396286964417 ], [ 0.6550925970077515, 0.6528146862983704, 0.013660349883139133 ], [ 0.15509259700775146, 0.8471853137016296, 0.013660349883139133 ], [ 0.34490740299224854, 0.347185343503952, 0.9863396286964417 ], [ 0.5639875531196594, 0.9619054794311523, 0.8044812679290771 ], [ 0.9360124468803406, 0.46190547943115234, 0.19551873207092285 ], [ 0.4360124468803406, 0.03809453174471855, 0.19551873207092285 ], [ 0.06398756057024002, 0.5380945205688477, 0.8044812679290771 ], [ 0.6645433306694031, 0.14904655516147614, 0.5089915990829468 ], [ 0.8354566693305969, 0.6490465402603149, 0.4910084009170532 ], [ 0.3354566693305969, 0.8509534597396851, 0.4910084009170532 ], [ 0.16454334557056427, 0.35095342993736267, 0.5089915990829468 ] ]
{ "a": 8.168549537658691, "b": 5.0292534828186035, "c": 10.956123352050781, "alpha": 90, "beta": 107.31175994873047, "gamma": 90 }
14
I2O5
general_inorganic
false
null
2.7278
0
-0.756462
false
[ "oxide", "halide" ]
null
mp-23262
[ "O", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.46033892035484314, 0.5433417558670044, 0.22379069030284882 ], [ 0.5396611094474792, 0.0433417484164238, 0.2762093245983124 ], [ 0.5396611094474792, 0.4566582441329956, 0.77620929479599 ], [ 0.46033892035484314, 0.9566582441329956, 0.72379070520401 ], [ 0.9772694706916809, 0.6867247819900513, 0.6330357193946838 ], [ 0.022730549797415733, 0.18672478199005127, 0.8669642806053162 ], [ 0.022730549797415733, 0.31327521800994873, 0.36696428060531616 ], [ 0.9772694706916809, 0.8132752180099487, 0.13303573429584503 ], [ 0.22971774637699127, 0.5317887663841248, 0.4885077476501465 ], [ 0.7702822685241699, 0.031788770109415054, 0.011492249555885792 ], [ 0.7702822685241699, 0.46821123361587524, 0.5114922523498535 ], [ 0.22971774637699127, 0.9682112336158752, 0.9885077476501465 ], [ 0.26422274112701416, 0.5506067276000977, 0.875655472278595 ], [ 0.7357772588729858, 0.050606731325387955, 0.624344527721405 ], [ 0.7357772588729858, 0.44939327239990234, 0.12434455007314682 ], [ 0.26422274112701416, 0.9493932723999023, 0.3756554424762726 ], [ 0.7223328948020935, 0.7031440138816833, 0.7918742895126343 ], [ 0.2776670753955841, 0.20314399898052216, 0.7081257104873657 ], [ 0.2776670753955841, 0.29685598611831665, 0.20812572538852692 ], [ 0.7223328948020935, 0.7968559861183167, 0.2918742895126343 ] ]
{ "a": 5.871987342834473, "b": 8.115312576293945, "c": 7.4473490715026855, "alpha": 90, "beta": 112.48046875, "gamma": 90 }
14
Bi2O3
general_inorganic
false
null
2.1945
0
-1.641727
false
[ "oxide" ]
null