mp_id
stringlengths
4
38
elements
listlengths
1
10
atomic_numbers
listlengths
1
200
num_atoms
int32
1
200
num_elements
int32
1
10
fractional_coords
listlengths
1
200
lattice
dict
spacegroup_number
int32
0
230
reduced_formula
stringlengths
1
24
tier
stringclasses
3 values
is_li_containing
bool
2 classes
num_li_atoms
int32
0
104
band_gap
float32
0
17.9
energy_above_hull
float32
0
9.71
formation_energy_per_atom
float32
-5.15
8.99
is_metal
bool
2 classes
source_tags
listlengths
1
5
source
stringclasses
4 values
mp-684674
[ "S", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
39
2
[ [ 0.2533920109272003, 0.24820999801158905, 0.0018860000418499112 ], [ 0.747780978679657, 0.7473800182342529, 0.6638709902763367 ], [ 0.7466080188751221, 0.7517899870872498, 0.9981139898300171 ], [ 0.25221899151802063, 0.25262001156806946, 0.33612900972366333 ], [ 0, 0.5, 0.5 ], [ 0.7500619888305664, 0.25141099095344543, 0.9985489845275879 ], [ 0.26992499828338623, 0.2609420120716095, 0.6739159822463989 ], [ 0.48844799399375916, 0.9799450039863586, 0.8244199752807617 ], [ 0.5115519762039185, 0.020054999738931656, 0.1755799949169159 ], [ 0.7300750017166138, 0.7390580177307129, 0.3260839879512787 ], [ 0.5, 0, 0.5 ], [ 0.2499379962682724, 0.7485889792442322, 0.0014509999891743064 ], [ 0.9841729998588562, 0.4843530058860779, 0.8175939917564392 ], [ 0.0158270001411438, 0.5156469941139221, 0.1824059933423996 ], [ 0, 0, 0.5 ], [ 0.5538049936294556, 0.7098739743232727, 0.7537329792976379 ], [ 0.20471300184726715, 0.5317729711532593, 0.416020005941391 ], [ 0.04351300001144409, 0.2214049994945526, 0.08658300340175629 ], [ 0.7997320294380188, 0.4601399898529053, 0.2499620020389557 ], [ 0.05061500146985054, 0.213796004652977, 0.4279699921607971 ], [ 0.7033830285072327, 0.03884899988770485, 0.07399000227451324 ], [ 0.05186200141906738, 0.20794500410556793, 0.7493780255317688 ], [ 0.7077140212059021, 0.03361000120639801, 0.41577601432800293 ], [ 0.2966170012950897, 0.9611510038375854, 0.926010012626648 ], [ 0.5415109992027283, 0.7185729742050171, 0.0836469978094101 ], [ 0.9493849873542786, 0.7862039804458618, 0.5720300078392029 ], [ 0.3031260073184967, 0.9613069891929626, 0.25007200241088867 ], [ 0.2002680003643036, 0.5398600101470947, 0.7500380277633667 ], [ 0.5466349720954895, 0.716264009475708, 0.42639800906181335 ], [ 0.9564869999885559, 0.778594970703125, 0.9134169816970825 ], [ 0.20263400673866272, 0.5352609753608704, 0.07398899644613266 ], [ 0.795287013053894, 0.46822699904441833, 0.5839800238609314 ], [ 0.44619500637054443, 0.2901259958744049, 0.24626700580120087 ], [ 0.7973660230636597, 0.46473899483680725, 0.9260110259056091 ], [ 0.4533649981021881, 0.283735990524292, 0.573602020740509 ], [ 0.6968740224838257, 0.03869299963116646, 0.7499279975891113 ], [ 0.45848900079727173, 0.2814269959926605, 0.9163529872894287 ], [ 0.2922860085964203, 0.9663900136947632, 0.5842239856719971 ], [ 0.9481379985809326, 0.7920550107955933, 0.2506220042705536 ] ]
{ "a": 8.870416641235352, "b": 8.87207317352295, "c": 10.347506523132324, "alpha": 112.88309478759766, "beta": 112.85540771484375, "gamma": 84.59603118896484 }
2
Cr5S8
hard_negative
false
null
0
0.009286
-0.969434
true
[ "sulfide", "metallic" ]
null
mp-684692
[ "N", "I" ]
[ 53, 53, 53, 53, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
16
2
[ [ 0.6288759708404541, 0.008635999634861946, 0.7710490226745605 ], [ 0.12636800110340118, 0.9885630011558533, 0.7347850203514099 ], [ 0.3711239993572235, 0.9913640022277832, 0.22895100712776184 ], [ 0.87363201379776, 0.011436999775469303, 0.2652150094509125 ], [ 0.04041999951004982, 0.5476409792900085, 0.41855499148368835 ], [ 0.10383500158786774, 0.4774639904499054, 0.019982000812888145 ], [ 0.8961650133132935, 0.5225359797477722, 0.9800180196762085 ], [ 0.9595800042152405, 0.45235899090766907, 0.5814449787139893 ], [ 0.6025339961051941, 0.5348449945449829, 0.48948800563812256 ], [ 0.46051499247550964, 0.5362750291824341, 0.9150519967079163 ], [ 0.24922500550746918, 0.5503079891204834, 0.891040027141571 ], [ 0.7488120198249817, 0.43053901195526123, 0.5971810221672058 ], [ 0.3974660038948059, 0.4651550054550171, 0.5105119943618774 ], [ 0.2511880099773407, 0.5694609880447388, 0.4028190076351166 ], [ 0.539484977722168, 0.4637250006198883, 0.08494800329208374 ], [ 0.7507749795913696, 0.4496920108795166, 0.10896000266075134 ] ]
{ "a": 5.948190212249756, "b": 6.049675464630127, "c": 7.012150764465332, "alpha": 89.53319549560547, "beta": 89.83748626708984, "gamma": 89.59699249267578 }
2
IN3
hard_negative
false
null
0
0.910393
0.664479
true
[ "halide", "metallic" ]
null
mp-684710
[ "S", "Cu" ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
28
2
[ [ 0.04636299982666969, 0.4544079899787903, 0.15008899569511414 ], [ 0.9538300037384033, 0.052046000957489014, 0.8498889803886414 ], [ 0.04616999998688698, 0.947953999042511, 0.15011100471019745 ], [ 0.1514890044927597, 0.3493559956550598, 0.4534980058670044 ], [ 0.9536370038986206, 0.5455920100212097, 0.8499109745025635 ], [ 0.4457469880580902, 0.5548409819602966, 0.3475790023803711 ], [ 0.34769898653030396, 0.6519489884376526, 0.04360700026154518 ], [ 0.2562919855117798, 0.7493829727172852, 0.7446579933166504 ], [ 0.15085899829864502, 0.8489400148391724, 0.44879400730133057 ], [ 0.6504780054092407, 0.8488889932632446, 0.9541940093040466 ], [ 0.5460010170936584, 0.9534590244293213, 0.6508020162582397 ], [ 0.45399901270866394, 0.0465410016477108, 0.34919801354408264 ], [ 0.849141001701355, 0.15106000006198883, 0.5512059926986694 ], [ 0.3495219945907593, 0.15111100673675537, 0.045805998146533966 ], [ 0.652301013469696, 0.3480510115623474, 0.9563930034637451 ], [ 0.5542529821395874, 0.445158988237381, 0.6524209976196289 ], [ 0.8485109806060791, 0.6506440043449402, 0.5465019941329956 ], [ 0.7437080144882202, 0.25061699748039246, 0.2553420066833496 ], [ 0.8987429738044739, 0.8499910235404968, 0.7006310224533081 ], [ 0.9025670289993286, 0.34968000650405884, 0.6995450258255005 ], [ 0.09743300080299377, 0.6503199934959412, 0.3004550039768219 ], [ 0.29945600032806396, 0.9530220031738281, 0.899590015411377 ], [ 0.10125699639320374, 0.15000900626182556, 0.2993690073490143 ], [ 0.4976460039615631, 0.25012901425361633, 0.5016880035400391 ], [ 0.2986510097980499, 0.4481010138988495, 0.8990200161933899 ], [ 0.7013490200042725, 0.5518990159034729, 0.1009799987077713 ], [ 0.5023540258407593, 0.749871015548706, 0.49831199645996094 ], [ 0.700543999671936, 0.04697800055146217, 0.10040999948978424 ] ]
{ "a": 6.725083827972412, "b": 7.768951416015625, "c": 8.703386306762695, "alpha": 77.1416015625, "beta": 75.02882385253906, "gamma": 73.2991943359375 }
2
Cu9S5
hard_negative
false
null
0
0.04967
-0.177553
true
[ "sulfide", "metallic" ]
null
mp-684731
[ "S", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
37
2
[ [ 0.48996502161026, 0.5050309896469116, 0.6668195128440857 ], [ 0.995162844657898, 0.9983687400817871, 0.6601178050041199 ], [ 0.7467370629310608, 0.24915161728858948, 0.8317988514900208 ], [ 0, 0.5, 0 ], [ 0.24632850289344788, 0.7595497965812683, 0.8326751589775085 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.7536714673042297, 0.24045021831989288, 0.16732482612133026 ], [ 0.2532629370689392, 0.7508484125137329, 0.16820116341114044 ], [ 0.51003497838974, 0.4949690103530884, 0.3331805169582367 ], [ 0.004837159998714924, 0.0016312800580635667, 0.3398821949958801 ], [ 0.7502054572105408, 0.24393224716186523, 0.49604204297065735 ], [ 0.24979454278945923, 0.7560677528381348, 0.503957986831665 ], [ 0.4627932906150818, 0.2967089116573334, 0.7530912160873413 ], [ 0.9619449377059937, 0.798851490020752, 0.7534818649291992 ], [ 0.7126282453536987, 0.0450231097638607, 0.9185842871665955 ], [ 0.2078864872455597, 0.5418074131011963, 0.9159613251686096 ], [ 0.7914413809776306, 0.45831620693206787, 0.750005841255188 ], [ 0.2861720025539398, 0.9572916626930237, 0.747139573097229 ], [ 0.466431587934494, 0.2966921031475067, 0.08644291013479233 ], [ 0.9578836560249329, 0.791549026966095, 0.08344633132219315 ], [ 0.04211634024977684, 0.20845100283622742, 0.9165536761283875 ], [ 0.5335684418678284, 0.7033079266548157, 0.9135571122169495 ], [ 0.2085586041212082, 0.5416837930679321, 0.24999414384365082 ], [ 0.7138279676437378, 0.042708318680524826, 0.2528604567050934 ], [ 0.7921134829521179, 0.4581925570964813, 0.08403868973255157 ], [ 0.28737175464630127, 0.9549769163131714, 0.08141569048166275 ], [ 0.46668386459350586, 0.29829105734825134, 0.42275503277778625 ], [ 0.961543083190918, 0.7956042885780334, 0.4186956584453583 ], [ 0.03805508837103844, 0.20114852488040924, 0.24651814997196198 ], [ 0.5372067093849182, 0.703291118144989, 0.2469087839126587 ], [ 0.2100164294242859, 0.5494479537010193, 0.586980402469635 ], [ 0.710545539855957, 0.04521210864186287, 0.5855360627174377 ], [ 0.7899835705757141, 0.4505520462989807, 0.4130195677280426 ], [ 0.28945448994636536, 0.9547879099845886, 0.41446393728256226 ], [ 0.038456931710243225, 0.20439572632312775, 0.5813043117523193 ], [ 0.5333161354064941, 0.7017089128494263, 0.5772449970245361 ] ]
{ "a": 8.998184204101562, "b": 9.010324478149414, "c": 10.27190113067627, "alpha": 112.36207580566406, "beta": 112.4231948852539, "gamma": 82.47642517089844 }
2
Ti13S24
hard_negative
false
null
0
0.00158
-1.639208
true
[ "sulfide", "metallic" ]
null
mp-684733
[ "O", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
42
2
[ [ 0.5, 0, 0.5 ], [ 0.5, 0, 0 ], [ 0.12616600096225739, 0.18323500454425812, 0.9450520277023315 ], [ 0.3350740075111389, 0.09006699919700623, 0.7398120164871216 ], [ 0.9753170013427734, 0.2798289954662323, 0.7029500007629395 ], [ 0.1292629987001419, 0.19196699559688568, 0.43301400542259216 ], [ 0.7586299777030945, 0.36157000064849854, 0.38890698552131653 ], [ 0.9763169884681702, 0.28322699666023254, 0.19659000635147095 ], [ 0.6093869805335999, 0.4692760109901428, 0.1543090045452118 ], [ 0.7571430206298828, 0.3409990072250366, 0.8892170190811157 ], [ 0.39061298966407776, 0.5307239890098572, 0.8456910252571106 ], [ 0.5980769991874695, 0.4688259959220886, 0.6362090110778809 ], [ 0.24137000739574432, 0.6384299993515015, 0.6110929846763611 ], [ 0.4019230008125305, 0.5311740040779114, 0.36379098892211914 ], [ 0.02468300051987171, 0.7201709747314453, 0.29704999923706055 ], [ 0.24285699427127838, 0.6590009927749634, 0.11078300327062607 ], [ 0.8738340139389038, 0.8167650103569031, 0.054947998374700546 ], [ 0.02368300035595894, 0.7167729735374451, 0.803409993648529 ], [ 0.8707370162010193, 0.8080329895019531, 0.5669860243797302 ], [ 0.6649259924888611, 0.9099329710006714, 0.2601880133152008 ], [ 0.09807199984788895, 0.48502999544143677, 0.40235400199890137 ], [ 0.9010339975357056, 0.5224180221557617, 0.09511599689722061 ], [ 0.09896600246429443, 0.47758200764656067, 0.9048839807510376 ], [ 0.722993016242981, 0.6290140151977539, 0.8480700254440308 ], [ 0.9019280076026917, 0.5149700045585632, 0.5976459980010986 ], [ 0.5428609848022461, 0.7345640063285828, 0.5663700103759766 ], [ 0.7324050068855286, 0.6629359722137451, 0.35655999183654785 ], [ 0.3643989861011505, 0.8219950199127197, 0.3078399896621704 ], [ 0.5386040210723877, 0.7144569754600525, 0.05558300018310547 ], [ 0.17141999304294586, 0.9011600017547607, 0.009053999558091164 ], [ 0.36893099546432495, 0.8178719878196716, 0.8038769960403442 ], [ 0.9988729953765869, 0.9986780285835266, 0.7537429928779602 ], [ 0.1767510026693344, 0.906840980052948, 0.5195050239562988 ], [ 0.8232489824295044, 0.09315899759531021, 0.48049500584602356 ], [ 0.0011269999668002129, 0.001322000054642558, 0.2462570071220398 ], [ 0.631069004535675, 0.18212799727916718, 0.19612300395965576 ], [ 0.8285800218582153, 0.09883999824523926, 0.9909459948539734 ], [ 0.4613960087299347, 0.2855429947376251, 0.9444169998168945 ], [ 0.6356009840965271, 0.17800499498844147, 0.6921600103378296 ], [ 0.26759499311447144, 0.3370639979839325, 0.6434400081634521 ], [ 0.4571389853954315, 0.26543599367141724, 0.43362998962402344 ], [ 0.27700701355934143, 0.3709860146045685, 0.15193000435829163 ] ]
{ "a": 6.705411911010742, "b": 6.803821086883545, "c": 10.426044464111328, "alpha": 94.78692626953125, "beta": 105.58172607421875, "gamma": 109.18299102783203 }
2
Ti10O11
hard_negative
false
null
0
0.146003
-2.856116
true
[ "oxide", "metallic" ]
null
mp-684799
[ "K", "As" ]
[ 19, 19, 19, 19, 19, 33, 33, 33, 33 ]
9
2
[ [ 0.26263102889060974, 0.8020570874214172, 0.9736194014549255 ], [ 0.17341911792755127, 0.5061983466148376, 0.28990933299064636 ], [ 0.5, 0, 0.5 ], [ 0.8265808820724487, 0.49380162358283997, 0.7100906372070312 ], [ 0.7373689413070679, 0.19794291257858276, 0.02638060972094536 ], [ 0.012992099858820438, 0.9690990447998047, 0.645121157169342 ], [ 0.7594757676124573, 0.7484133243560791, 0.15881608426570892 ], [ 0.2405242621898651, 0.2515866458415985, 0.8411839008331299 ], [ 0.9870079159736633, 0.030900929123163223, 0.35487887263298035 ] ]
{ "a": 6.242210388183594, "b": 6.4901814460754395, "c": 8.016039848327637, "alpha": 108.12484741210938, "beta": 92.00375366210938, "gamma": 89.8539810180664 }
2
K5As4
hard_negative
false
null
0
0.056437
-0.364172
true
[ "metallic" ]
null
mp-684800
[ "Se", "Rh" ]
[ 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
116
2
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{ "a": 6.086607933044434, "b": 6.088181018829346, "c": 61.00010299682617, "alpha": 90.00961303710938, "beta": 90.37312316894531, "gamma": 90.0344009399414 }
2
Rh9Se20
hard_negative
false
null
0
0.027224
-0.465799
true
[ "metallic" ]
null
mp-684822
[ "Co", "Te" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
53
2
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{ "a": 8.521360397338867, "b": 9.381791114807129, "c": 14.825898170471191, "alpha": 89.989013671875, "beta": 93.52720642089844, "gamma": 99.97765350341797 }
2
Co19Te34
hard_negative
false
null
0
0.004905
-0.172998
true
[ "metallic" ]
null
mp-684829
[ "Co", "Se" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
59
2
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{ "a": 10.339868545532227, "b": 10.734206199645996, "c": 10.770498275756836, "alpha": 83.50152587890625, "beta": 118.61309814453125, "gamma": 118.09599304199219 }
2
Co27Se32
hard_negative
false
null
0
0.054721
-0.277304
true
[ "metallic" ]
null
mp-684869
[ "Rh", "Te" ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
27
2
[ [ 0.19742800295352936, 0.07527299970388412, 0.9266430139541626 ], [ 0.051350001245737076, 0.6974830031394958, 0.03391699865460396 ], [ 0.3611859977245331, 0.5483090281486511, 0.6293320059776306 ], [ 0.04263100028038025, 0.7354400157928467, 0.7092220187187195 ], [ 0.4924910068511963, 0.382313996553421, 0.8689709901809692 ], [ 0.5741299986839294, 0.8943009972572327, 0.7289159893989563 ], [ 0.8486639857292175, 0.25363999605178833, 0.6262909770011902 ], [ 0.2345139980316162, 0.11229000240564346, 0.553737998008728 ], [ 0.7654860019683838, 0.8877099752426147, 0.446262001991272 ], [ 0.15133599936962128, 0.7463600039482117, 0.3737089931964874 ], [ 0.42587000131607056, 0.10569900274276733, 0.2710840106010437 ], [ 0.5075089931488037, 0.6176859736442566, 0.13102899491786957 ], [ 0.9573690295219421, 0.2645600140094757, 0.2907780110836029 ], [ 0.6388139724731445, 0.45169100165367126, 0.3706679940223694 ], [ 0.9486500024795532, 0.30251699686050415, 0.9660829901695251 ], [ 0.8025720119476318, 0.9247270226478577, 0.0733570009469986 ], [ 0.2702449858188629, 0.5454509854316711, 0.897508978843689 ], [ 0.5499079823493958, 0.36061400175094604, 0.6151630282402039 ], [ 0.5, 0, 0.5 ], [ 0.34679898619651794, 0.8673040270805359, 0.9112740159034729 ], [ 0.04622500017285347, 0.01396199967712164, 0.3020080029964447 ], [ 0.7297549843788147, 0.45454901456832886, 0.10249099880456924 ], [ 0.8659980297088623, 0.49109598994255066, 0.8246399760246277 ], [ 0.13400200009346008, 0.508903980255127, 0.17535999417304993 ], [ 0.9537749886512756, 0.9860380291938782, 0.6979920268058777 ], [ 0.6532009840011597, 0.1326960027217865, 0.0887259989976883 ], [ 0.45009198784828186, 0.639385998249054, 0.38483700156211853 ] ]
{ "a": 7.383114814758301, "b": 9.394235610961914, "c": 10.257851600646973, "alpha": 96.3462905883789, "beta": 94.8170394897461, "gamma": 112.05667877197266 }
2
Te16Rh11
hard_negative
false
null
0
0.46128
0.022388
true
[ "metallic" ]
null
mp-684959
[ "Se", "Sm" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
28
2
[ [ 0.6948490142822266, 0.6372439861297607, 0.7411159873008728 ], [ 0.30515098571777344, 0.36275601387023926, 0.2588840126991272 ], [ 0.4853059947490692, 0.2383909970521927, 0.7208849787712097 ], [ 0.1039389967918396, 0.9605500102043152, 0.274726003408432 ], [ 0.30599701404571533, 0.8520960211753845, 0.7389259934425354 ], [ 0.907185971736908, 0.5650579929351807, 0.28609699010849 ], [ 0.09281399846076965, 0.43494200706481934, 0.71390300989151 ], [ 0.6940029859542847, 0.14790399372577667, 0.2610740065574646 ], [ 0.8960610032081604, 0.03945000097155571, 0.7252740263938904 ], [ 0.5146939754486084, 0.7616090178489685, 0.2791149914264679 ], [ 0.6373540163040161, 0.508446991443634, 0.9962419867515564 ], [ 0.455145001411438, 0.15969300270080566, 0.9979180097579956 ], [ 0.544854998588562, 0.8403069972991943, 0.002082000020891428 ], [ 0.7714110016822815, 0.29561901092529297, 0.6307629942893982 ], [ 0.3626460134983063, 0.49155300855636597, 0.0037579999770969152 ], [ 0.4178850054740906, 0.09167200326919556, 0.3597089946269989 ], [ 0.5821149945259094, 0.9083279967308044, 0.6402909755706787 ], [ 0.03742700070142746, 0.36866000294685364, 0.9996500015258789 ], [ 0.13985399901866913, 0.04614799842238426, 0.00004199999966658652 ], [ 0.2285889983177185, 0.704380989074707, 0.3692370057106018 ], [ 0.8601459860801697, 0.9538519978523254, 0.9999579787254333 ], [ 0.37164801359176636, 0.5038220286369324, 0.6256129741668701 ], [ 0.015409000217914581, 0.2946949899196625, 0.35788199305534363 ], [ 0.9625729918479919, 0.6313400268554688, 0.0003499999875202775 ], [ 0.17174500226974487, 0.10491299629211426, 0.6305990219116211 ], [ 0.8282549977302551, 0.8950870037078857, 0.3694010078907013 ], [ 0.984591007232666, 0.7053049802780151, 0.642117977142334 ], [ 0.6283519864082336, 0.49617800116539, 0.3743869960308075 ] ]
{ "a": 9.105113983154297, "b": 9.258278846740723, "c": 9.349437713623047, "alpha": 112.78937530517578, "beta": 101.0210189819336, "gamma": 90.42874145507812 }
2
Sm5Se9
hard_negative
false
null
0
0.038008
-1.955345
true
[ "metallic" ]
null
mp-684963
[ "Fe", "Se" ]
[ 26, 26, 26, 34, 34, 34, 34 ]
7
2
[ [ 0.32083600759506226, 0.26870599389076233, 0.3623889982700348 ], [ 0, 0.5, 0.5 ], [ 0.6791639924049377, 0.7312939763069153, 0.6376109719276428 ], [ 0.6662089824676514, 0.025906000286340714, 0.30580899119377136 ], [ 0.11868099868297577, 0.3312479853630066, 0.9196439981460571 ], [ 0.881318986415863, 0.6687520146369934, 0.08035600185394287 ], [ 0.33379098773002625, 0.9740939736366272, 0.6941909790039062 ] ]
{ "a": 4.550571918487549, "b": 5.251858234405518, "c": 5.583676815032959, "alpha": 88.08438110351562, "beta": 113.59847259521484, "gamma": 114.65950775146484 }
2
Fe3Se4
hard_negative
false
null
0
0.506863
-0.070398
true
[ "metallic" ]
null
mp-684997
[ "Ni", "Te" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
65
2
[ [ 0.5727589726448059, 0.0026469998992979527, 0.7151269912719727 ], [ 0.23585599660873413, 0.666845977306366, 0.7151619791984558 ], [ 0, 0, 0 ], [ 0.9548720121383667, 0.664788007736206, 0.8564789891242981 ], [ 0.7105950117111206, 0.002400000113993883, 0.14143100380897522 ], [ 0.0966859981417656, 0.16741299629211426, 0.7861469984054565 ], [ 0.902226984500885, 0.33634400367736816, 0.7127869725227356 ], [ 0.6662790179252625, 0.6678019762039185, 0.998760998249054 ], [ 0.4272409975528717, 0.9973530173301697, 0.28487300872802734 ], [ 0.6192070245742798, 0.3295139968395233, 0.8566499948501587 ], [ 0.3807930052280426, 0.6704859733581543, 0.1433500051498413 ], [ 0.14259499311447144, 0.9967340230941772, 0.42973199486732483 ], [ 0.33372101187705994, 0.33219799399375916, 0.0012390000047162175 ], [ 0.0977730005979538, 0.6636559963226318, 0.287212997674942 ], [ 0.8574050068855286, 0.0032659999560564756, 0.5702679753303528 ], [ 0.2894049882888794, 0.9976000189781189, 0.8585690259933472 ], [ 0.045127999037504196, 0.33521199226379395, 0.1435209959745407 ], [ 0.8109269738197327, 0.6670920252799988, 0.43005600571632385 ], [ 0.7641440033912659, 0.33315399289131165, 0.2848379909992218 ], [ 0.5235520005226135, 0.6658300161361694, 0.5719419717788696 ], [ 0.9033139944076538, 0.8325870037078857, 0.21385300159454346 ], [ 0.4764479994773865, 0.33417001366615295, 0.428057998418808 ], [ 0.18907299637794495, 0.3329080045223236, 0.5699440240859985 ], [ 0.5381209850311279, 0.6964790225028992, 0.7024189829826355 ], [ 0.25482600927352905, 0.6909120082855225, 0.84586101770401 ], [ 0.9656829833984375, 0.6945599913597107, 0.9876019954681396 ], [ 0.2038619965314865, 0.3651689887046814, 0.6999650001525879 ], [ 0.5571569800376892, 0.9716489911079407, 0.583886981010437 ], [ 0.9169059991836548, 0.36334800720214844, 0.8448560237884521 ], [ 0.6776729822158813, 0.6940240263938904, 0.1285559982061386 ], [ 0.27432501316070557, 0.9688209891319275, 0.7265570163726807 ], [ 0.8685619831085205, 0.029402999207377434, 0.7003639936447144 ], [ 0.6317840218544006, 0.36241498589515686, 0.9884330034255981 ], [ 0.39848899841308594, 0.6934369802474976, 0.27392300963401794 ], [ 0.22386500239372253, 0.6374369859695435, 0.5841360092163086 ], [ 0.9872729778289795, 0.9668359756469727, 0.8707290291786194 ], [ 0.5889390110969543, 0.025909999385476112, 0.8457239866256714 ], [ 0.34665000438690186, 0.3622699975967407, 0.13176700472831726 ], [ 0.9358789920806885, 0.6403530240058899, 0.7255380153656006 ], [ 0.11190500110387802, 0.6924759745597839, 0.41771599650382996 ], [ 0.6972619891166687, 0.9723680019378662, 0.010925999842584133 ], [ 0.3027380108833313, 0.02763199992477894, 0.9890739917755127 ], [ 0.06412100046873093, 0.3596470057964325, 0.2744620144367218 ], [ 0.6533499956130981, 0.6377300024032593, 0.8682330250740051 ], [ 0.8880950212478638, 0.3075239956378937, 0.5822839736938477 ], [ 0.8228449821472168, 0.6953359842300415, 0.5603309869766235 ], [ 0.41106098890304565, 0.9740899801254272, 0.15427599847316742 ], [ 0.012726999819278717, 0.033163998275995255, 0.129271000623703 ], [ 0.7761350274085999, 0.36256301403045654, 0.4158639907836914 ], [ 0.36821600794792175, 0.6375849843025208, 0.011567000299692154 ], [ 0.6015110015869141, 0.30656298995018005, 0.7260770201683044 ], [ 0.1314380019903183, 0.9705970287322998, 0.29963600635528564 ], [ 0.7256749868392944, 0.031178999692201614, 0.2734430134296417 ], [ 0.4899570047855377, 0.35985100269317627, 0.5587249994277954 ], [ 0.08309400081634521, 0.6366519927978516, 0.15514400601387024 ], [ 0.32232698798179626, 0.305976003408432, 0.8714439868927002 ], [ 0.8429949879646301, 0.9712470173835754, 0.4398939907550812 ], [ 0.4428429901599884, 0.02835099957883358, 0.4161129891872406 ], [ 0.034317001700401306, 0.3054400086402893, 0.012397999875247478 ], [ 0.7961379885673523, 0.6348310112953186, 0.3000349998474121 ], [ 0.15700499713420868, 0.028752999380230904, 0.5601059794425964 ], [ 0.745173990726471, 0.30908799171447754, 0.15413899719715118 ], [ 0.5100430250167847, 0.6401489973068237, 0.4412750005722046 ], [ 0.4618789851665497, 0.3035210072994232, 0.2975809872150421 ], [ 0.177155002951622, 0.3046639859676361, 0.43966901302337646 ] ]
{ "a": 8.573593139648438, "b": 8.599671363830566, "c": 20.015756607055664, "alpha": 93.15400695800781, "beta": 94.8355712890625, "gamma": 93.8335952758789 }
2
Ni23Te42
hard_negative
false
null
0
0.003854
-0.217186
true
[ "metallic" ]
null
mp-685069
[ "Sc", "Te" ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
20
2
[ [ 0, 0, 0 ], [ 0.6705652475357056, 0.3353514075279236, 0.9999419450759888 ], [ 0.32943475246429443, 0.6646485924720764, 0.00005805999899166636 ], [ 0.0825190395116806, 0.7494936585426331, 0.24641704559326172 ], [ 0.16977451741695404, 0.8361532092094421, 0.5088516473770142 ], [ 0.8302254676818848, 0.16384679079055786, 0.4911483824253082 ], [ 0.9174809455871582, 0.25050637125968933, 0.7535829544067383 ], [ 0.5, 0.5, 0.5 ], [ 0.13111743330955505, 0.12101785093545914, 0.37599438428878784 ], [ 0.2903727889060974, 0.2915738821029663, 0.876109778881073 ], [ 0.7968080043792725, 0.46907323598861694, 0.3758302330970764 ], [ 0.9585314393043518, 0.6241904497146606, 0.8743104338645935 ], [ 0.4489947557449341, 0.7863291501998901, 0.37590113282203674 ], [ 0.626116156578064, 0.9596781730651855, 0.8761662840843201 ], [ 0.37388384342193604, 0.04032183066010475, 0.12383370846509933 ], [ 0.5510052442550659, 0.21367084980010986, 0.6240988969802856 ], [ 0.04146859049797058, 0.37580952048301697, 0.1256895661354065 ], [ 0.20319201052188873, 0.5309267640113831, 0.6241697669029236 ], [ 0.7096272110939026, 0.7084261178970337, 0.123890221118927 ], [ 0.8688825964927673, 0.8789821267127991, 0.6240056157112122 ] ]
{ "a": 7.188966274261475, "b": 7.189854145050049, "c": 13.847942352294922, "alpha": 94.93154907226562, "beta": 94.98729705810547, "gamma": 119.98844909667969 }
2
Sc2Te3
hard_negative
false
null
0.0033
0
-1.480491
false
null
null
mp-685088
[ "Sc", "I" ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
74
2
[ [ 0.23749800026416779, 0.19824300706386566, 0.9608319997787476 ], [ 0.48567700386047363, 0.40616199374198914, 0.9208260178565979 ], [ 0.19866900146007538, 0.00042600001324899495, 0.8017799854278564 ], [ 0.7174389958381653, 0.5956479907035828, 0.8807299733161926 ], [ 0.4429999887943268, 0.19993600249290466, 0.7584869861602783 ], [ 0.9599400162696838, 0.8017979860305786, 0.8425149917602539 ], [ 0.6809139847755432, 0.4009949862957001, 0.7204970121383667 ], [ 0.40730899572372437, 0.00036899998667649925, 0.5929110050201416 ], [ 0.6382349729537964, 0.19772100448608398, 0.5594189763069153 ], [ 0.9185720086097717, 0.5938119888305664, 0.6757680177688599 ], [ 0.5926910042762756, 0.9996309876441956, 0.4070889949798584 ], [ 0.8815889954566956, 0.4017319977283478, 0.5203409790992737 ], [ 0.16104699671268463, 0.7995690107345581, 0.6370270252227783 ], [ 0.8389530181884766, 0.2004310041666031, 0.36297300457954407 ], [ 0.11841099709272385, 0.5982679724693298, 0.47965899109840393 ], [ 0.3617649972438812, 0.802278995513916, 0.44058099389076233 ], [ 0.8013309836387634, 0.9995740056037903, 0.19821999967098236 ], [ 0.08142799884080887, 0.4061880111694336, 0.3242320120334625 ], [ 0.3190859854221344, 0.5990049839019775, 0.2795029878616333 ], [ 0.040059998631477356, 0.1982019990682602, 0.1574849933385849 ], [ 0.5569999814033508, 0.8000640273094177, 0.24151299893856049 ], [ 0.2825610041618347, 0.40435200929641724, 0.11926999688148499 ], [ 0.5143229961395264, 0.5938379764556885, 0.0791739970445633 ], [ 0.7625020146369934, 0.8017569780349731, 0.03916800022125244 ], [ 0.3718770146369934, 0.037112001329660416, 0.907446026802063 ], [ 0.8900499939918518, 0.6354140043258667, 0.9877529740333557 ], [ 0.6117449998855591, 0.23712800443172455, 0.8681619763374329 ], [ 0.130512997508049, 0.8369160294532776, 0.9439389705657959 ], [ 0.8518339991569519, 0.43511199951171875, 0.8279950022697449 ], [ 0.5719580054283142, 0.03511299937963486, 0.708096981048584 ], [ 0.8101620078086853, 0.23696400225162506, 0.6672970056533813 ], [ 0.088128000497818, 0.6375160217285156, 0.7849599719047546 ], [ 0.3467380106449127, 0.5654579997062683, 0.9690170288085938 ], [ 0.07383199781179428, 0.16302500665187836, 0.8520349860191345 ], [ 0.0532119981944561, 0.4339579939842224, 0.6281599998474121 ], [ 0.5890700221061707, 0.7603099942207336, 0.9339100122451782 ], [ 0.31294000148773193, 0.3622699975967407, 0.813808023929596 ], [ 0.3307330012321472, 0.8393629789352417, 0.7445200085639954 ], [ 0.7707329988479614, 0.0351330004632473, 0.509086012840271 ], [ 0.8286439776420593, 0.9591529965400696, 0.8925300240516663 ], [ 0.01159099955111742, 0.23703299462795258, 0.4686410129070282 ], [ 0.27233201265335083, 0.1610890030860901, 0.6518480181694031 ], [ 0.29073700308799744, 0.6359469890594482, 0.5870879888534546 ], [ 0.5484279990196228, 0.565310001373291, 0.7698969841003418 ], [ 0.7910500168800354, 0.7590450048446655, 0.7329840064048767 ], [ 0.2534179985523224, 0.4363110065460205, 0.4295009970664978 ], [ 0.509859025478363, 0.3640170097351074, 0.6117029786109924 ], [ 0.5326889753341675, 0.8309360146522522, 0.5504170060157776 ], [ 0.9704340100288391, 0.03742299973964691, 0.30820900201797485 ], [ 0.49014100432395935, 0.6359829902648926, 0.3882969915866852 ], [ 0.7465819716453552, 0.5636889934539795, 0.5704990029335022 ], [ 0.029565999284386635, 0.9625769853591919, 0.6917909979820251 ], [ 0.2089499980211258, 0.24095499515533447, 0.2670159935951233 ], [ 0.46731099486351013, 0.169064000248909, 0.4495829939842224 ], [ 0.709263026714325, 0.36405301094055176, 0.4129120111465454 ], [ 0.1713559925556183, 0.04084699973464012, 0.10746999830007553 ], [ 0.4515720009803772, 0.434689998626709, 0.230103000998497 ], [ 0.7276679873466492, 0.8389109969139099, 0.3481520116329193 ], [ 0.9884089827537537, 0.7629669904708862, 0.5313590168952942 ], [ 0.6692669987678528, 0.1606370061635971, 0.25547999143600464 ], [ 0.22926700115203857, 0.9648669958114624, 0.490913987159729 ], [ 0.41093000769615173, 0.23969000577926636, 0.06609000265598297 ], [ 0.6870599985122681, 0.6377300024032593, 0.18619200587272644 ], [ 0.9467880129814148, 0.5660420060157776, 0.3718400001525879 ], [ 0.6532620191574097, 0.4345420002937317, 0.03098299913108349 ], [ 0.9261680245399475, 0.8369749784469604, 0.14796499907970428 ], [ 0.1898380070924759, 0.7630360126495361, 0.33270299434661865 ], [ 0.9118720293045044, 0.36248400807380676, 0.21503999829292297 ], [ 0.4280419945716858, 0.9648870229721069, 0.29190298914909363 ], [ 0.8694869875907898, 0.1630840003490448, 0.056060999631881714 ], [ 0.1481660008430481, 0.5648880004882812, 0.17200499773025513 ], [ 0.3882550001144409, 0.7628719806671143, 0.13183799386024475 ], [ 0.1099499985575676, 0.3645859956741333, 0.012246999889612198 ], [ 0.6281229853630066, 0.9628880023956299, 0.0925540030002594 ] ]
{ "a": 13.045934677124023, "b": 13.054815292358398, "c": 15.909671783447266, "alpha": 77.53626251220703, "beta": 88.3547592163086, "gamma": 88.61544036865234 }
2
Sc12I25
hard_negative
false
null
0
0
-1.396164
true
[ "halide", "metallic" ]
null
mp-685124
[ "Ni", "Se" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
39
2
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{ "a": 7.415927886962891, "b": 9.030972480773926, "c": 10.988590240478516, "alpha": 66.39096069335938, "beta": 80.56396484375, "gamma": 66.08169555664062 }
2
Ni19Se20
hard_negative
false
null
0
0.04252
-0.292032
true
[ "metallic" ]
null
mp-685129
[ "Co", "Se" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
74
2
[ [ 0.9035230278968811, 0.3040330111980438, 0.19474700093269348 ], [ 0.9021180272102356, 0.3031960129737854, 0.7058089971542358 ], [ 0.05508299916982651, 0.1127609983086586, 0.3889180123806 ], [ 0.2999970018863678, 0.10105700045824051, 0.4004040062427521 ], [ 0.03150299936532974, 0.09124100208282471, 0.8930299878120422 ], [ 0.29958298802375793, 0.09934700280427933, 0.9001269936561584 ], [ 0.45523500442504883, 0.9108039736747742, 0.5892329812049866 ], [ 0.7000030279159546, 0.8989430069923401, 0.5995960235595703 ], [ 0.4292120039463043, 0.8889200091362, 0.09071599692106247 ], [ 0.5994579792022705, 0.6992909908294678, 0.7997279763221741 ], [ 0.7004169821739197, 0.9006530046463013, 0.09987299889326096 ], [ 0.7692090272903442, 0.5097349882125854, 0.5060459971427917 ], [ 0.8537870049476624, 0.7072759866714478, 0.7860860228538513 ], [ 0.753216028213501, 0.489315003156662, 0.006167000159621239 ], [ 0.09647700190544128, 0.6959670186042786, 0.8052530288696289 ], [ 0.8333320021629333, 0.6954759955406189, 0.29482999444007874 ], [ 0.09788200259208679, 0.6968039870262146, 0.29419100284576416 ], [ 0.16666799783706665, 0.3045240044593811, 0.7051699757575989 ], [ 0.2467840015888214, 0.5106850266456604, 0.9938330054283142 ], [ 0.14621299505233765, 0.29272401332855225, 0.21391400694847107 ], [ 0.5, 0.5, 0 ], [ 0.23079100251197815, 0.49026501178741455, 0.49395400285720825 ], [ 0.4005419909954071, 0.3007090091705322, 0.20027199387550354 ], [ 0.5, 0.5, 0.5 ], [ 0.5707880258560181, 0.11107999831438065, 0.9092839956283569 ], [ 0.6547219753265381, 0.3059769868850708, 0.18515700101852417 ], [ 0.5447649955749512, 0.08919599652290344, 0.41076698899269104 ], [ 0.6315879821777344, 0.295771986246109, 0.6956480145454407 ], [ 0.800154983997345, 0.10057500004768372, 0.4005489945411682 ], [ 0.9684969782829285, 0.9087589979171753, 0.10696999728679657 ], [ 0.9449170231819153, 0.8872389793395996, 0.6110820174217224 ], [ 0.19984500110149384, 0.8994250297546387, 0.5994510054588318 ], [ 0.36841198801994324, 0.7042279839515686, 0.3043519854545593 ], [ 0.3452779948711395, 0.6940230131149292, 0.8148429989814758 ], [ 0.6197260022163391, 0.500586986541748, 0.16508300602436066 ], [ 0.014701000414788723, 0.3027060031890869, 0.36756399273872375 ], [ 0.16929200291633606, 0.095830999314785, 0.7343549728393555 ], [ 0.3302760124206543, 0.8973389863967896, 0.26876300573349 ], [ 0.4167340099811554, 0.10098899900913239, 0.5674329996109009 ], [ 0.3261620104312897, 0.9000200033187866, 0.7676780223846436 ], [ 0.47220200300216675, 0.6989480257034302, 0.632332980632782 ], [ 0.5711309909820557, 0.899058997631073, 0.9360619783401489 ], [ 0.7297959923744202, 0.6984859704971313, 0.4696060121059418 ], [ 0.8159000277519226, 0.9007409811019897, 0.7668589949607849 ], [ 0.4705429971218109, 0.701170027256012, 0.12983399629592896 ], [ 0.6289929747581482, 0.5026469826698303, 0.6632689833641052 ], [ 0.7278509736061096, 0.7022820115089417, 0.9678500294685364 ], [ 0.8616459965705872, 0.4970400035381317, 0.8301820158958435 ], [ 0.9666429758071899, 0.697488009929657, 0.13489200174808502 ], [ 0.13083800673484802, 0.49808499217033386, 0.6715630292892456 ], [ 0.21342700719833374, 0.6974419951438904, 0.9691900014877319 ], [ 0.8691620230674744, 0.5019149780273438, 0.3284370005130768 ], [ 0.03335700184106827, 0.302511990070343, 0.8651080131530762 ], [ 0.13835400342941284, 0.5029600262641907, 0.1698179990053177 ], [ 0.272148996591568, 0.29771798849105835, 0.03215000033378601 ], [ 0.3710069954395294, 0.4973529875278473, 0.3367309868335724 ], [ 0.5294569730758667, 0.2988300025463104, 0.870166003704071 ], [ 0.18410000205039978, 0.09925899654626846, 0.2331410050392151 ], [ 0.27020400762557983, 0.30151399970054626, 0.5303940176963806 ], [ 0.42886900901794434, 0.100941002368927, 0.06393799930810928 ], [ 0.5277979969978333, 0.3010520040988922, 0.36766698956489563 ], [ 0.6738380193710327, 0.09997999668121338, 0.23232200741767883 ], [ 0.7685379981994629, 0.297791987657547, 0.5362420082092285 ], [ 0.9308630228042603, 0.09919799864292145, 0.06888499855995178 ], [ 0.583266019821167, 0.8990110158920288, 0.4325670003890991 ], [ 0.6697239875793457, 0.10266099870204926, 0.73123699426651 ], [ 0.8307080268859863, 0.9041690230369568, 0.26564499735832214 ], [ 0.9283390045166016, 0.10273999720811844, 0.5682960152626038 ], [ 0.07166100293397903, 0.8972600102424622, 0.43170401453971863 ], [ 0.9852989912033081, 0.6972939968109131, 0.6324359774589539 ], [ 0.06913699954748154, 0.9008020162582397, 0.9311149716377258 ], [ 0.2314620018005371, 0.7022079825401306, 0.4637579917907715 ], [ 0.3802739977836609, 0.49941301345825195, 0.8349170088768005 ], [ 0.7865729928016663, 0.3025580048561096, 0.030810000374913216 ] ]
{ "a": 10.352740287780762, "b": 10.740796089172363, "c": 12.372967720031738, "alpha": 107.19923400878906, "beta": 89.28166198730469, "gamma": 118.54579162597656 }
2
Co17Se20
hard_negative
false
null
0
0.056337
-0.274566
true
[ "metallic" ]
null
mp-685149
[ "K", "Sb" ]
[ 19, 19, 19, 19, 19, 51, 51, 51, 51 ]
9
2
[ [ 0.7465528249740601, 0.2944583594799042, 0.9773472547531128 ], [ 0.707794725894928, 0.9766537547111511, 0.35675638914108276 ], [ 0, 0.5, 0.5 ], [ 0.292205274105072, 0.023346269503235817, 0.6432436108589172 ], [ 0.25344714522361755, 0.7055416703224182, 0.02265273965895176 ], [ 0.515264630317688, 0.47521108388900757, 0.3326036036014557 ], [ 0.7784299254417419, 0.8210404515266418, 0.7883951663970947 ], [ 0.22157007455825806, 0.17895956337451935, 0.21160486340522766 ], [ 0.484735369682312, 0.5247889161109924, 0.6673964262008667 ] ]
{ "a": 6.510317325592041, "b": 6.8227643966674805, "c": 8.32765007019043, "alpha": 91.57185363769531, "beta": 90.03372955322266, "gamma": 96.03394317626953 }
2
K5Sb4
hard_negative
false
null
0
0.055634
-0.520296
true
[ "metallic" ]
null
mp-705417
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
23
2
[ [ 0.5, 0, 0 ], [ 0.6730120182037354, 0.6748030185699463, 0.32832199335098267 ], [ 0.08271700143814087, 0.3205699920654297, 0.16263000667095184 ], [ 0.8364239931106567, 0.3236599862575531, 0.6773759722709656 ], [ 0.16357600688934326, 0.6763399839401245, 0.32262399792671204 ], [ 0.24095700681209564, 0.0005280000041238964, 0.5198420286178589 ], [ 0.5911909937858582, 0.32438498735427856, 0.16366200149059296 ], [ 0.32698801159858704, 0.3251970112323761, 0.6716780066490173 ], [ 0.40880900621414185, 0.6756150126457214, 0.8363379836082458 ], [ 0.7590429782867432, 0.9994720220565796, 0.4801580011844635 ], [ 0.9172829985618591, 0.6794300079345703, 0.837369978427887 ], [ 0.5584989786148071, 0.6642760038375854, 0.07397399842739105 ], [ 0.7262759804725647, 0.341825008392334, 0.4047510027885437 ], [ 0.044075001031160355, 0.6388279795646667, 0.08106599748134613 ], [ 0.13214899599552155, 0.006868999917060137, 0.2628430128097534 ], [ 0.20430399477481842, 0.3419420123100281, 0.4023900032043457 ], [ 0.5990110039710999, 0.9962970018386841, 0.26586899161338806 ], [ 0.40098899602890015, 0.003703000023961067, 0.7341309785842896 ], [ 0.7956960201263428, 0.6580579876899719, 0.5976099967956543 ], [ 0.8678510189056396, 0.9931309819221497, 0.7371569871902466 ], [ 0.9559249877929688, 0.36117199063301086, 0.9189339876174927 ], [ 0.2737239897251129, 0.658174991607666, 0.5952489972114563 ], [ 0.4415009915828705, 0.33572399616241455, 0.9260259866714478 ] ]
{ "a": 6.24220609664917, "b": 6.8396711349487305, "c": 6.899650573730469, "alpha": 71.81697082519531, "beta": 63.59809494018555, "gamma": 76.2806167602539 }
2
Fe11O12
general_inorganic
false
null
1.4282
0.048824
-1.481733
false
[ "oxide" ]
null
mp-705424
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
35
2
[ [ 0.6708930134773254, 0.22589200735092163, 0.5553060173988342 ], [ 0.842848002910614, 0.2714439928531647, 0.9469540119171143 ], [ 0.3256309926509857, 0.10526099801063538, 0.7820339798927307 ], [ 0.675262987613678, 0.5625659823417664, 0.8937389850616455 ], [ 0.4827460050582886, 0.16103099286556244, 0.1638679951429367 ], [ 0.8324649930000305, 0.60725998878479, 0.28273698687553406 ], [ 0.324737012386322, 0.43743398785591125, 0.1062610000371933 ], [ 0.16721799969673157, 0.053523000329732895, 0.3835409879684448 ], [ 0.6743689775466919, 0.8947389721870422, 0.2179660052061081 ], [ 0.5, 0.5, 0.5 ], [ 0.9978600144386292, 0.32395800948143005, 0.32666000723838806 ], [ 0.832781970500946, 0.9464769959449768, 0.6164590120315552 ], [ 0.32910698652267456, 0.7741079926490784, 0.44469401240348816 ], [ 0.16753500699996948, 0.39274001121520996, 0.7172629833221436 ], [ 0.5172539949417114, 0.8389689922332764, 0.8361319899559021 ], [ 0.002139999996870756, 0.6760420203208923, 0.6733400225639343 ], [ 0.157151997089386, 0.7285559773445129, 0.05304599925875664 ], [ 0.9029679894447327, 0.12194599956274033, 0.4560669958591461 ], [ 0.5775859951972961, 0.038325000554323196, 0.694104015827179 ], [ 0.9252489805221558, 0.47346898913383484, 0.8055070042610168 ], [ 0.7270479798316956, 0.07920899987220764, 0.09776999801397324 ], [ 0.5772240161895752, 0.35041800141334534, 0.006736000068485737 ], [ 0.7547670006752014, 0.41109099984169006, 0.41900500655174255 ], [ 0.273826003074646, 0.2758350074291229, 0.26473701000213623 ], [ 0.912319004535675, 0.8060960173606873, 0.15279999375343323 ], [ 0.600337028503418, 0.7094669938087463, 0.35879600048065186 ], [ 0.3996630012989044, 0.29053300619125366, 0.6412039995193481 ], [ 0.24523299932479858, 0.5889089703559875, 0.5809950232505798 ], [ 0.08768100291490555, 0.19390399754047394, 0.8471999764442444 ], [ 0.726173996925354, 0.7241650223731995, 0.7352629899978638 ], [ 0.4227760136127472, 0.649582028388977, 0.9932640194892883 ], [ 0.27295199036598206, 0.92079097032547, 0.9022300243377686 ], [ 0.07475099712610245, 0.5265309810638428, 0.19449299573898315 ], [ 0.42241400480270386, 0.9616749882698059, 0.30589601397514343 ], [ 0.09703200310468674, 0.8780540227890015, 0.5439329743385315 ] ]
{ "a": 6.83429479598999, "b": 8.181722640991211, "c": 8.230816841125488, "alpha": 110.93372344970703, "beta": 94.52320861816406, "gamma": 114.24201965332031 }
2
Fe17O18
general_inorganic
false
null
1.5383
0.039688
-1.474056
false
[ "oxide" ]
null
mp-705553
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 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 ]
48
2
[ [ 0.7353760004043579, 0.3127169907093048, 0.16143499314785004 ], [ 0.47986099123954773, 0.6989560127258301, 0.43825599551200867 ], [ 0.8810210227966309, 0.6834750175476074, 0.640142023563385 ], [ 0.2295760065317154, 0.10264699906110764, 0.7228010296821594 ], [ 0.2646239995956421, 0.6872829794883728, 0.8385649919509888 ], [ 0.6189190149307251, 0.4935469925403595, 0.7986019849777222 ], [ 0.6467459797859192, 0.0996059998869896, 0.9171419739723206 ], [ 0.691169023513794, 0.704243004322052, 0.04534199833869934 ], [ 0, 0.5, 0 ], [ 0.03847400099039078, 0.08592599630355835, 0.12575699388980865 ], [ 0.3532539904117584, 0.9003940224647522, 0.08285800367593765 ], [ 0.3810810148715973, 0.5064529776573181, 0.20139800012111664 ], [ 0.4366590082645416, 0.08767300099134445, 0.318681001663208 ], [ 0.7704240083694458, 0.8973529934883118, 0.27719900012016296 ], [ 0.8035439848899841, 0.5041599869728088, 0.39177998900413513 ], [ 0.11897899955511093, 0.31652501225471497, 0.3598580062389374 ], [ 0.8452190160751343, 0.10555099695920944, 0.525147020816803 ], [ 0.15478099882602692, 0.89444899559021, 0.4748530089855194 ], [ 0.19645600020885468, 0.49584001302719116, 0.6082199811935425 ], [ 0.5201389789581299, 0.3010439872741699, 0.561743974685669 ], [ 0.5633410215377808, 0.912326991558075, 0.681318998336792 ], [ 0.9615259766578674, 0.9140740036964417, 0.8742430210113525 ], [ 0.30883100628852844, 0.295756995677948, 0.9546579718589783 ], [ 0.3106270134449005, 0.9991369843482971, 0.9010559916496277 ], [ 0.6500899791717529, 0.40457800030708313, 0.9693949818611145 ], [ 0.6893730163574219, 0.0008629999938420951, 0.09894400089979172 ], [ 0.06484600156545639, 0.39457499980926514, 0.17864400148391724 ], [ 0.1194090023636818, 0.027772000059485435, 0.30379700660705566 ], [ 0.42739298939704895, 0.8048740029335022, 0.26219499111175537 ], [ 0.4566270112991333, 0.39246898889541626, 0.3693290054798126 ], [ 0.5, 0, 0.5 ], [ 0.8125370144844055, 0.8039870262145996, 0.4606130123138428 ], [ 0.8433189988136292, 0.40342798829078674, 0.5625870227813721 ], [ 0.18746300041675568, 0.19601300358772278, 0.5393869876861572 ], [ 0.5433729887008667, 0.6075310111045837, 0.6306710243225098 ], [ 0.8805909752845764, 0.9722279906272888, 0.6962029933929443 ], [ 0.2366739958524704, 0.8136360049247742, 0.6621450185775757 ], [ 0.29466700553894043, 0.40556201338768005, 0.7784870266914368 ], [ 0.5726069808006287, 0.1951259970664978, 0.7378050088882446 ], [ 0.6077730059623718, 0.7911270260810852, 0.8464069962501526 ], [ 0.9351540207862854, 0.6054250001907349, 0.8213559985160828 ], [ 0.9878939986228943, 0.2006009966135025, 0.9571509957313538 ], [ 0.012106000445783138, 0.7993990182876587, 0.04284900054335594 ], [ 0.3499099910259247, 0.5954220294952393, 0.030604999512434006 ], [ 0.3922269940376282, 0.20887300372123718, 0.1535930037498474 ], [ 0.7053329944610596, 0.5944380164146423, 0.22151300311088562 ], [ 0.7633259892463684, 0.18636399507522583, 0.3378550112247467 ], [ 0.15668100118637085, 0.5965719819068909, 0.4374130070209503 ] ]
{ "a": 6.817500114440918, "b": 6.851950645446777, "c": 12.068878173828125, "alpha": 87.11632537841797, "beta": 106.31714630126953, "gamma": 107.22456359863281 }
2
Fe23O25
general_inorganic
false
null
1.2771
0.049515
-1.478999
false
[ "oxide" ]
null
mp-705555
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
42
2
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{ "a": 6.810319900512695, "b": 6.893131256103516, "c": 10.75721549987793, "alpha": 96.90542602539062, "beta": 103.99551391601562, "gamma": 108.13813018798828 }
2
Fe10O11
general_inorganic
false
null
1.4715
0.044269
-1.490958
false
[ "oxide" ]
null
mp-705753
[ "O", "Fe" ]
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77
2
[ [ 0.923251211643219, 0.43619635701179504, 0.8218029141426086 ], [ 0.8516562581062317, 0.19931873679161072, 0.9768428802490234 ], [ 0.7748520970344543, 0.9713826179504395, 0.12311231344938278 ], [ 0.922394335269928, 0.10402487963438034, 0.48841390013694763 ], [ 0.6919987797737122, 0.7446593642234802, 0.28242364525794983 ], [ 0.8509699106216431, 0.8745143413543701, 0.6523923277854919 ], [ 0.6129462122917175, 0.5095604062080383, 0.43241995573043823 ], [ 0.7744277715682983, 0.6504225730895996, 0.8026413321495056 ], [ 0.5417495965957642, 0.28695785999298096, 0.5933048129081726 ], [ 0.9208766222000122, 0.770979642868042, 0.146103635430336 ], [ 0.6949843168258667, 0.4100615978240967, 0.9501001238822937 ], [ 0.4626729190349579, 0.05288922041654587, 0.748268187046051 ], [ 0.8441764712333679, 0.5406402945518494, 0.30439794063568115 ], [ 0.6143192052841187, 0.17929120361804962, 0.10150983184576035 ], [ 0.38568079471588135, 0.8207088112831116, 0.8984901905059814 ], [ 0.76618891954422, 0.3045039772987366, 0.46167483925819397 ], [ 0.5373270511627197, 0.9471107721328735, 0.2517317831516266 ], [ 0.3050157129764557, 0.5899384021759033, 0.04989989846944809 ], [ 0.6899548768997192, 0.07746358960866928, 0.6110500693321228 ], [ 0.45825037360191345, 0.713042140007019, 0.4066951870918274 ], [ 0.22557221353054047, 0.3495774269104004, 0.197358638048172 ], [ 0.6248155236244202, 0.8506016731262207, 0.7744147777557373 ], [ 0.38705378770828247, 0.49043959379196167, 0.5675800442695618 ], [ 0.14903005957603455, 0.12548565864562988, 0.34760767221450806 ], [ 0.5316749811172485, 0.6090123653411865, 0.9228573441505432 ], [ 0.30800125002861023, 0.2553406357765198, 0.7175763249397278 ], [ 0.07760567218065262, 0.8959751129150391, 0.5115861296653748 ], [ 0.46832501888275146, 0.39098766446113586, 0.077142633497715 ], [ 0.22514793276786804, 0.02861740067601204, 0.8768876791000366 ], [ 0.00005702999987988733, 0.6618620157241821, 0.6629332900047302 ], [ 0.37518444657325745, 0.14939835667610168, 0.2255852222442627 ], [ 0.1483437716960907, 0.8006812334060669, 0.023157130926847458 ], [ 0.31004512310028076, 0.9225364327430725, 0.3889499306678772 ], [ 0.0767488107085228, 0.5638036131858826, 0.17819711565971375 ], [ 0.23381106555461884, 0.6954960227012634, 0.5383251309394836 ], [ 0.99994295835495, 0.33813798427581787, 0.3370667099952698 ], [ 0.1558235138654709, 0.45935967564582825, 0.6956020593643188 ], [ 0.0791233703494072, 0.22902032732963562, 0.8538963794708252 ], [ 0.924767017364502, 0.6009610891342163, 0.9829574823379517 ], [ 0.8411280512809753, 0.37070995569229126, 0.13576869666576385 ], [ 0.7670536637306213, 0.13126027584075928, 0.2958589494228363 ], [ 0.9305495023727417, 0.2782644033432007, 0.658534586429596 ], [ 0.692042350769043, 0.9066628217697144, 0.45937222242355347 ], [ 0.8459718227386475, 0.03570238873362541, 0.7924661040306091 ], [ 0.6271950006484985, 0.6836554408073425, 0.6000995635986328 ], [ 0.7493675351142883, 0.7969890832901001, 0.9529666304588318 ], [ 0.5436878204345703, 0.4523930847644806, 0.7649244070053101 ], [ 0.939696729183197, 0.9477952718734741, 0.3270568549633026 ], [ 0.6985816359519958, 0.5838246941566467, 0.11722618341445923 ], [ 0.4548552334308624, 0.22124889492988586, 0.9069100022315979 ], [ 0.8415013551712036, 0.7149898409843445, 0.4763854742050171 ], [ 0.6237297058105469, 0.35317549109458923, 0.2719081938266754 ], [ 0.3831188976764679, 0.9836514592170715, 0.05868485942482948 ], [ 0.7627745270729065, 0.4717393219470978, 0.6287819743156433 ], [ 0.5393247008323669, 0.12232313305139542, 0.4169883728027344 ], [ 0.31189581751823425, 0.7696589231491089, 0.22025200724601746 ], [ 0.6881041526794434, 0.23034106194972992, 0.7797480225563049 ], [ 0.46067526936531067, 0.8776768445968628, 0.5830116271972656 ], [ 0.2372254878282547, 0.5282607078552246, 0.3712179958820343 ], [ 0.6168811321258545, 0.01634855940937996, 0.9413151144981384 ], [ 0.3762702941894531, 0.6468244791030884, 0.728091835975647 ], [ 0.1584986448287964, 0.28501012921333313, 0.5236145257949829 ], [ 0.54514479637146, 0.7787511348724365, 0.0930899977684021 ], [ 0.30141836404800415, 0.41617530584335327, 0.8827738165855408 ], [ 0.06030324846506119, 0.05220470950007439, 0.6729431748390198 ], [ 0.4563121795654297, 0.547606885433197, 0.23507556319236755 ], [ 0.25063249468803406, 0.2030109465122223, 0.04703336954116821 ], [ 0.9952333569526672, 0.8213931322097778, 0.8143727779388428 ], [ 0.37280499935150146, 0.3163445293903351, 0.3999004065990448 ], [ 0.15402817726135254, 0.9642975926399231, 0.20753389596939087 ], [ 0.30795764923095703, 0.09333717823028564, 0.5406277775764465 ], [ 0.0694504976272583, 0.7217355966567993, 0.34146541357040405 ], [ 0.23294633626937866, 0.8687397241592407, 0.7041410803794861 ], [ 0, 0.5, 0.5 ], [ 0.15887196362018585, 0.6292900443077087, 0.864231288433075 ], [ 0.07523296773433685, 0.3990389406681061, 0.017042500898241997 ], [ 0.004766630008816719, 0.17860688269138336, 0.18562720715999603 ] ]
{ "a": 10.248309135437012, "b": 10.253868103027344, "c": 10.258827209472656, "alpha": 100.9131088256836, "beta": 113.90437316894531, "gamma": 113.7694091796875 }
2
Fe38O39
general_inorganic
false
null
1.3911
0.070897
-1.42527
false
[ "oxide" ]
null
mp-715333
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0, 0.5, 0 ], [ 0.5, 0, 0.5 ], [ 0.2602440118789673, 0.24393799901008606, 0.7484279870986938 ], [ 0.7397559881210327, 0.7560619711875916, 0.25157201290130615 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.7510319948196411, 0.25766101479530334, 0.7500050067901611 ], [ 0.2489680051803589, 0.742339015007019, 0.24999499320983887 ], [ 0.24170200526714325, 0.7513489723205566, 0.7517970204353333 ], [ 0.7582979798316956, 0.24865099787712097, 0.24820299446582794 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.8787109851837158, 0.8546680212020874, 0.3823780119419098 ], [ 0.3830139935016632, 0.3542400002479553, 0.8812170028686523 ], [ 0.12128899991512299, 0.1453319936990738, 0.6176220178604126 ], [ 0.6169859766960144, 0.6457599997520447, 0.11878299713134766 ], [ 0.14567899703979492, 0.6142330169677734, 0.6161990165710449 ], [ 0.6456390023231506, 0.11965599656105042, 0.11602400243282318 ], [ 0.3762210011482239, 0.8410580158233643, 0.37975698709487915 ], [ 0.8854560256004333, 0.34422099590301514, 0.8809249997138977 ], [ 0.3710770010948181, 0.3731220066547394, 0.3921769857406616 ], [ 0.8650779724121094, 0.879492998123169, 0.8914690017700195 ], [ 0.6289229989051819, 0.626878023147583, 0.6078230142593384 ], [ 0.13492199778556824, 0.12050700187683105, 0.10853099822998047 ], [ 0.6237789988517761, 0.15894199907779694, 0.6202430129051208 ], [ 0.11454399675130844, 0.6557790040969849, 0.1190750002861023 ], [ 0.8543210029602051, 0.38576701283454895, 0.38380101323127747 ], [ 0.35436099767684937, 0.8803439736366272, 0.8839759826660156 ] ]
{ "a": 6.087028980255127, "b": 6.163430213928223, "c": 10.731502532958984, "alpha": 73.78770446777344, "beta": 73.63883972167969, "gamma": 60.65669631958008 }
2
Fe7O8
general_inorganic
false
null
1.0723
0.062857
-1.493853
false
[ "oxide" ]
null
mp-727322
[ "S", "Sn" ]
[ 50, 50, 16, 16 ]
4
2
[ [ 0.7422902584075928, 0.6962398290634155, 0.36562180519104004 ], [ 0.2577097713947296, 0.3037601709365845, 0.63437819480896 ], [ 0.7530884146690369, 0.787645697593689, 0.6003819704055786 ], [ 0.24691160023212433, 0.21235430240631104, 0.3996180593967438 ] ]
{ "a": 4.08662748336792, "b": 4.089160919189453, "c": 10.956245422363281, "alpha": 98.06629943847656, "beta": 90.65620422363281, "gamma": 89.9910888671875 }
2
SnS
general_inorganic
false
null
1.4274
0.085174
-0.386907
false
[ "sulfide" ]
null
mp-729279
[ "O", "U" ]
[ 92, 92, 92, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
13
2
[ [ 0, 0, 0 ], [ 0.5541700124740601, 0.4398910105228424, 0.732217013835907 ], [ 0.44582998752593994, 0.56010901927948, 0.267782986164093 ], [ 0.9097650051116943, 0.07440000027418137, 0.7612109780311584 ], [ 0.09023500233888626, 0.925599992275238, 0.23878900706768036 ], [ 0.6726559996604919, 0.31943100690841675, 0.4574640095233917 ], [ 0.32734400033950806, 0.6805689930915833, 0.5425360202789307 ], [ 0.3008419871330261, 0.6903740167617798, 0.9563069939613342 ], [ 0.6991580128669739, 0.3096260130405426, 0.043692998588085175 ], [ 0.6868399977684021, 0.7650179862976074, 0.14791899919509888 ], [ 0.3131600022315979, 0.23498199880123138, 0.8520810008049011 ], [ 0.7893040180206299, 0.6309599876403809, 0.6514229774475098 ], [ 0.2106959968805313, 0.36904001235961914, 0.34857699275016785 ] ]
{ "a": 5.5959601402282715, "b": 5.855354309082031, "c": 7.291131019592285, "alpha": 74.67565155029297, "beta": 70.9446792602539, "gamma": 73.0791015625 }
2
U3O10
hard_negative
false
null
0
0.178343
-3.155976
true
[ "oxide", "metallic" ]
null
mp-729713
[ "O", "V" ]
[ 23, 23, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
14
2
[ [ 0.16375799477100372, 0.7156540155410767, 0.5625870227813721 ], [ 0.8362420201301575, 0.2843460142612457, 0.4374130070209503 ], [ 0.6802030205726624, 0.8363310098648071, 0.3929620087146759 ], [ 0.31979700922966003, 0.16366900503635406, 0.6070380210876465 ], [ 0.975068986415863, 0.8312770128250122, 0.39260101318359375 ], [ 0.02493100054562092, 0.168723002076149, 0.6073989868164062 ], [ 0.38067901134490967, 0.8737710118293762, 0.53684002161026 ], [ 0.6193209886550903, 0.12622900307178497, 0.4631600081920624 ], [ 0.02365100011229515, 0.7023440003395081, 0.7681509852409363 ], [ 0.9763489961624146, 0.29765599966049194, 0.23184899985790253 ], [ 0.6405749917030334, 0.8818349838256836, 0.17767199873924255 ], [ 0.35942500829696655, 0.11816500127315521, 0.8223279714584351 ], [ 0.28586500883102417, 0.45315998792648315, 0.5255240201950073 ], [ 0.7141349911689758, 0.5468400120735168, 0.47447600960731506 ] ]
{ "a": 6.289899826049805, "b": 6.597231388092041, "c": 7.3638153076171875, "alpha": 77.36592102050781, "beta": 80.01636505126953, "gamma": 75.91354370117188 }
2
V2O5
general_inorganic
false
null
2.4605
0.039592
-2.24943
false
[ "oxide" ]
null
mp-748
[ "O", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0.7280937433242798, 0.3256222903728485, 0.42381975054740906 ], [ 0.2719062268733978, 0.6743777394294739, 0.5761802196502686 ], [ 0.7172335386276245, 0.8290614485740662, 0.4180048406124115 ], [ 0.2827664315700531, 0.17093856632709503, 0.5819951891899109 ], [ 0.34757933020591736, 0.6560295224189758, 0.20386576652526855 ], [ 0.652420699596405, 0.3439704477787018, 0.7961342334747314 ], [ 0.34879162907600403, 0.15571726858615875, 0.20688384771347046 ], [ 0.6512083411216736, 0.8442827463150024, 0.7931161522865295 ], [ 0, 0, 0 ], [ 0, 0.5, 0 ], [ 0.3126501142978668, 0.46918871998786926, 0.4580562114715576 ], [ 0.6873498558998108, 0.5308112502098083, 0.5419437885284424 ], [ 0.07193826138973236, 0.19569562375545502, 0.4194470942020416 ], [ 0.9280617237091064, 0.8043043613433838, 0.5805529356002808 ], [ 0.584999680519104, 0.1349581927061081, 0.3674202263355255 ], [ 0.4150003492832184, 0.8650417923927307, 0.6325797438621521 ], [ 0.40791839361190796, 0.8452029228210449, 0.3251411020755768 ], [ 0.592081606388092, 0.15479706227779388, 0.6748588681221008 ], [ 0.9831771850585938, 0.8075593709945679, 0.23898571729660034 ], [ 0.016822809353470802, 0.19244062900543213, 0.7610142827033997 ], [ 0.3749364912509918, 0.8528037667274475, 0.9791776537895203 ], [ 0.6250634789466858, 0.1471962034702301, 0.020822349935770035 ], [ 0.9182614088058472, 0.8031265735626221, 0.918815016746521 ], [ 0.08173857629299164, 0.19687342643737793, 0.08118496090173721 ], [ 0.7402945160865784, 0.538018524646759, 0.863372266292572 ], [ 0.25970548391342163, 0.46198150515556335, 0.13662773370742798 ], [ 0.28332000970840454, 0.4882684051990509, 0.7965140342712402 ], [ 0.7166799902915955, 0.5117316246032715, 0.20348596572875977 ] ]
{ "a": 5.584061622619629, "b": 7.124222278594971, "c": 8.486505508422852, "alpha": 69.66846466064453, "beta": 75.37801361083984, "gamma": 71.45366668701172 }
2
Ti5O9
hard_negative
false
null
0
0.01078
-3.42532
true
[ "oxide", "metallic" ]
null
mp-753434
[ "F", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
26
2
[ [ 0.9216480255126953, 0.5171830058097839, 0.8371610045433044 ], [ 0.8099920153617859, 0.9782270193099976, 0.6224939823150635 ], [ 0.25735101103782654, 0.9922549724578857, 0.9971280097961426 ], [ 0.1900079995393753, 0.021772999316453934, 0.37750598788261414 ], [ 0.07835199683904648, 0.48281699419021606, 0.16283899545669556 ], [ 0.7426490187644958, 0.007745000068098307, 0.0028719999827444553 ], [ 0.3352169990539551, 0.02066499926149845, 0.2073349952697754 ], [ 0.34811800718307495, 0.46433499455451965, 0.2773140072822571 ], [ 0.9905629754066467, 0.7964280247688293, 0.9491569995880127 ], [ 0.869920015335083, 0.25599899888038635, 0.7416970133781433 ], [ 0.5000749826431274, 0.18073199689388275, 0.04405299946665764 ], [ 0.7631170153617859, 0.7302539944648743, 0.5356090068817139 ], [ 0.9219449758529663, 0.46030598878860474, 0.27782198786735535 ], [ 0.12505599856376648, 0.9825620055198669, 0.7923269867897034 ], [ 0.19324499368667603, 0.5018349885940552, 0.0012080000014975667 ], [ 0, 0, 0.5 ], [ 0.8749439716339111, 0.017438000068068504, 0.20767299830913544 ], [ 0.0780550017952919, 0.5396940112113953, 0.7221779823303223 ], [ 0.2368829995393753, 0.26974600553512573, 0.46439099311828613 ], [ 0.49992498755455017, 0.819267988204956, 0.9559469819068909 ], [ 0.13007999956607819, 0.7440009713172913, 0.2583029866218567 ], [ 0.009437000378966331, 0.20357200503349304, 0.050843000411987305 ], [ 0.651881992816925, 0.535664975643158, 0.7226859927177429 ], [ 0.5, 0, 0.5 ], [ 0.806755006313324, 0.4981650114059448, 0.9987919926643372 ], [ 0.6647830009460449, 0.9793350100517273, 0.7926650047302246 ] ]
{ "a": 6.277574062347412, "b": 7.672638416290283, "c": 9.704374313354492, "alpha": 110.9486083984375, "beta": 108.63175201416016, "gamma": 92.0375747680664 }
2
Mn3F10
hard_negative
false
null
0.0374
0.075236
-2.547942
false
[ "halide" ]
null
mp-753607
[ "F", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 25, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
25
2
[ [ 0.20395100116729736, 0.8847609758377075, 0.1874220073223114 ], [ 0, 0, 0.5 ], [ 0.17719900608062744, 0.3854439854621887, 0.2018049955368042 ], [ 0.388374000787735, 0.2756049931049347, 0.87813401222229 ], [ 0.6116260290145874, 0.7243949770927429, 0.12186600267887115 ], [ 0.8228009939193726, 0.6145560145378113, 0.7981950044631958 ], [ 0.7960489988327026, 0.11523900181055069, 0.812578022480011 ], [ 0.07453600317239761, 0.7689859867095947, 0.9338880181312561 ], [ 0.11668399721384048, 0.6160640120506287, 0.24864999949932098 ], [ 0.06988999992609024, 0.2489600032567978, 0.40428200364112854 ], [ 0.08879800140857697, 0.13881100714206696, 0.7587710022926331 ], [ 0.4839479923248291, 0.9083269834518433, 0.16553600132465363 ], [ 0.31224900484085083, 0.4934920072555542, 0.9936619997024536 ], [ 0.7477160096168518, 0.9891859889030457, 0.5568000078201294 ], [ 0.44559600949287415, 0.5372840166091919, 0.30518800020217896 ], [ 0.27585700154304504, 0.15752899646759033, 0.11114799976348877 ], [ 0.7241430282592773, 0.8424710035324097, 0.8888520002365112 ], [ 0.5544040203094482, 0.4627160131931305, 0.694811999797821 ], [ 0.2522839903831482, 0.01081399992108345, 0.4431999921798706 ], [ 0.6877509951591492, 0.5065079927444458, 0.006337999831885099 ], [ 0.5160520076751709, 0.09167300164699554, 0.8344640135765076 ], [ 0.9112020134925842, 0.8611890077590942, 0.24122899770736694 ], [ 0.930109977722168, 0.751039981842041, 0.5957180261611938 ], [ 0.8833159804344177, 0.38393598794937134, 0.7513499855995178 ], [ 0.9254639744758606, 0.23101399838924408, 0.06611199676990509 ] ]
{ "a": 7.232458114624023, "b": 7.5776801109313965, "c": 7.9912238121032715, "alpha": 93.21435546875, "beta": 93.85890197753906, "gamma": 115.91105651855469 }
2
Mn7F18
hard_negative
false
null
0
0.04133
-2.79627
true
[ "halide", "metallic" ]
null
mp-756693
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0.25246599316596985, 0.5983269810676575, 0.4382439851760864 ], [ 0.6076629757881165, 0.5866900086402893, 0.09910599887371063 ], [ 0.8029299974441528, 0.7899749875068665, 0.2942189872264862 ], [ 0.11729300022125244, 0.7742859721183777, 0.9753410220146179 ], [ 0.46040400862693787, 0.7930740118026733, 0.6373649835586548 ], [ 0, 0, 0.5 ], [ 0.8827069997787476, 0.22571399807929993, 0.02465900033712387 ], [ 0.3180359899997711, 0.018720999360084534, 0.1706160008907318 ], [ 0.5395960211753845, 0.20692600309848785, 0.3626349866390228 ], [ 0.6819639801979065, 0.9812790155410767, 0.8293840289115906 ], [ 0.19707000255584717, 0.21002499759197235, 0.7057809829711914 ], [ 0.39233699440956116, 0.4133099913597107, 0.9008939862251282 ], [ 0.7475339770317078, 0.40167298913002014, 0.5617560148239136 ], [ 0.5202770233154297, 0.7169359922409058, 0.870826005935669 ], [ 0.7208349704742432, 0.9046850204467773, 0.06708399951457977 ], [ 0.8483759760856628, 0.7175350189208984, 0.5152149796485901 ], [ 0.07165700197219849, 0.9251009821891785, 0.7352839708328247 ], [ 0.19839300215244293, 0.7333319783210754, 0.20532500743865967 ], [ 0.41244998574256897, 0.9094840288162231, 0.3896369934082031 ], [ 0.5875499844551086, 0.09051600098609924, 0.6103630065917969 ], [ 0.27916499972343445, 0.09531500190496445, 0.932915985584259 ], [ 0.9283429980278015, 0.07489900290966034, 0.2647159993648529 ], [ 0.4797230064868927, 0.28306400775909424, 0.12917399406433105 ], [ 0.6506549715995789, 0.5123149752616882, 0.3361699879169464 ], [ 0.8016070127487183, 0.2666679918766022, 0.7946749925613403 ], [ 0.15162399411201477, 0.28246501088142395, 0.4847849905490875 ], [ 0.34934499859809875, 0.4876849949359894, 0.6638299822807312 ], [ 0, 0.5, 0 ] ]
{ "a": 5.304175853729248, "b": 6.883537292480469, "c": 9.067192077636719, "alpha": 72.64091491699219, "beta": 74.05742645263672, "gamma": 83.68671417236328 }
2
Fe13O15
hard_negative
false
null
0
0.076544
-1.485537
true
[ "oxide", "metallic" ]
null
mp-757058
[ "F", "Mn" ]
[ 25, 25, 25, 25, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
18
2
[ [ 0.28138870000839233, 0.041027579456567764, 0.17348162829875946 ], [ 0.7778677940368652, 0.7924534678459167, 0.3117847144603729 ], [ 0.22213217616081238, 0.20754651725292206, 0.6882153153419495 ], [ 0.7186112999916077, 0.9589723944664001, 0.8265183568000793 ], [ 0.38700467348098755, 0.31552448868751526, 0.13994161784648895 ], [ 0.6718170046806335, 0.9089221358299255, 0.0896010622382164 ], [ 0.9084748029708862, 0.09978549927473068, 0.25447383522987366 ], [ 0.1331969052553177, 0.748874306678772, 0.20246867835521698 ], [ 0.6926340460777283, 0.5175939798355103, 0.3274277448654175 ], [ 0.14447608590126038, 0.2742908000946045, 0.49058008193969727 ], [ 0.43965113162994385, 0.8935281038284302, 0.3817032277584076 ], [ 0.5603488683700562, 0.10647188127040863, 0.6182968020439148 ], [ 0.8555238842964172, 0.7257091999053955, 0.5094199180603027 ], [ 0.3073659837245941, 0.48240602016448975, 0.6725722551345825 ], [ 0.8668031096458435, 0.25112566351890564, 0.7975313067436218 ], [ 0.09152518957853317, 0.9002144932746887, 0.745526134967804 ], [ 0.32818296551704407, 0.09107784181833267, 0.9103989601135254 ], [ 0.6129953265190125, 0.6844754815101624, 0.8600583672523499 ] ]
{ "a": 5.1961164474487305, "b": 6.0190863609313965, "c": 8.389446258544922, "alpha": 72.52054595947266, "beta": 76.27920532226562, "gamma": 84.09629821777344 }
2
Mn2F7
general_inorganic
false
null
1.8052
0.064711
-2.49551
false
[ "halide" ]
null
mp-759037
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
19
2
[ [ 0, 0.5, 0 ], [ 0.3812969923019409, 0.2949639856815338, 0.8007569909095764 ], [ 0.40738800168037415, 0.8056690096855164, 0.8043249845504761 ], [ 0.20143599808216095, 0.9036779999732971, 0.38565000891685486 ], [ 0.19290900230407715, 0.38892099261283875, 0.38794299960136414 ], [ 0.8070909976959229, 0.6110789775848389, 0.6120569705963135 ], [ 0.7985640168190002, 0.09632200002670288, 0.6143500208854675 ], [ 0.5926120281219482, 0.19433100521564484, 0.19567500054836273 ], [ 0.6187030076980591, 0.7050359845161438, 0.1992429941892624 ], [ 0.668632984161377, 0.6319029927253723, 0.9022639989852905 ], [ 0.11196400225162506, 0.44623300433158875, 0.7044810056686401 ], [ 0.12189500033855438, 0.9468370079994202, 0.6841359734535217 ], [ 0.6773989796638489, 0.1699420064687729, 0.8877930045127869 ], [ 0.5010370016098022, 0.2660300135612488, 0.5167220234870911 ], [ 0.49896299839019775, 0.7339699864387512, 0.4832780063152313 ], [ 0.8880360126495361, 0.5537670254707336, 0.29551899433135986 ], [ 0.32260099053382874, 0.8300579786300659, 0.11220700293779373 ], [ 0.8781049847602844, 0.05316299945116043, 0.3158639967441559 ], [ 0.33136698603630066, 0.3680970072746277, 0.09773600101470947 ] ]
{ "a": 5.356799125671387, "b": 6.142848968505859, "c": 6.885186672210693, "alpha": 103.28055572509766, "beta": 97.39946746826172, "gamma": 107.37747955322266 }
2
Fe9O10
general_inorganic
false
null
1.6184
0.038785
-1.502096
false
[ "oxide" ]
null
mp-759504
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
21
2
[ [ 0.08641999959945679, 0.3454909920692444, 0.8175619840621948 ], [ 0.5568689703941345, 0.1838490068912506, 0.9154829978942871 ], [ 0.170414000749588, 0.7329609990119934, 0.6388810276985168 ], [ 0.6492459774017334, 0.5558900237083435, 0.735489010810852 ], [ 0.2737799882888794, 0.09627500176429749, 0.43992799520492554 ], [ 0.7262200117111206, 0.9037250280380249, 0.5600720047950745 ], [ 0.3507539927959442, 0.4441100060939789, 0.26451098918914795 ], [ 0.8295860290527344, 0.2670390009880066, 0.36111900210380554 ], [ 0.4431309998035431, 0.8161510229110718, 0.08451700210571289 ], [ 0.9135800004005432, 0.6545090079307556, 0.18243800103664398 ], [ 0.16833999752998352, 0.0548119992017746, 0.7140780091285706 ], [ 0.0621660016477108, 0.6637769937515259, 0.9062659740447998 ], [ 0.5, 0.5, 0 ], [ 0.6742960214614868, 0.22456200420856476, 0.6525319814682007 ], [ 0.24050700664520264, 0.42421799898147583, 0.5513010025024414 ], [ 0.5748680233955383, 0.874966025352478, 0.8282480239868164 ], [ 0.32570400834083557, 0.7754380106925964, 0.34746798872947693 ], [ 0.42513200640678406, 0.12503400444984436, 0.17175200581550598 ], [ 0.7594929933547974, 0.5757820010185242, 0.4486989974975586 ], [ 0.8316599726676941, 0.9451879858970642, 0.28592199087142944 ], [ 0.9378340244293213, 0.3362230062484741, 0.0937340036034584 ] ]
{ "a": 5.3537821769714355, "b": 6.807441711425781, "c": 6.879703044891357, "alpha": 107.40716552734375, "beta": 98.41748046875, "gamma": 104.79498291015625 }
2
Fe10O11
general_inorganic
false
null
1.3086
0.055957
-1.47927
false
[ "oxide" ]
null
mp-760168
[ "F", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 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 ]
38
2
[ [ 0.9551290273666382, 0.9262530207633972, 0.7542799711227417 ], [ 0.8656560182571411, 0.7199990153312683, 0.4981609880924225 ], [ 0.7812319993972778, 0.5750830173492432, 0.9778500199317932 ], [ 0.4201110005378723, 0.8445299863815308, 0.4980340003967285 ], [ 0.6780620217323303, 0.3675830066204071, 0.7514380216598511 ], [ 0.7585870027542114, 0.5026950240135193, 0.2722339928150177 ], [ 0.24141299724578857, 0.4973050057888031, 0.7277659773826599 ], [ 0.32193800806999207, 0.6324170231819153, 0.24856199324131012 ], [ 0.5798889994621277, 0.15546999871730804, 0.5019659996032715 ], [ 0.21876800060272217, 0.4249170124530792, 0.02215000055730343 ], [ 0.13434399664402008, 0.2800010144710541, 0.5018389821052551 ], [ 0.044870998710393906, 0.07374700158834457, 0.2457199990749359 ], [ 0.8374590277671814, 0.9950389862060547, 0.3860740065574646 ], [ 0.7649930119514465, 0.8306990265846252, 0.8700159788131714 ], [ 0.6033740043640137, 0.8766340017318726, 0.5982949733734131 ], [ 0.685588002204895, 0.7050250172615051, 0.38719800114631653 ], [ 0.6324639916419983, 0.5438470244407654, 0.8644430041313171 ], [ 0.25933900475502014, 0.8384190201759338, 0.3621169924736023 ], [ 0.8845490217208862, 0.44513100385665894, 0.6138039827346802 ], [ 0.1704079955816269, 0.686706006526947, 0.8557119965553284 ], [ 0.947638988494873, 0.5782399773597717, 0.11523400247097015 ], [ 0.4660870134830475, 0.5715489983558655, 0.6241949796676636 ], [ 0.5536969900131226, 0.682237982749939, 0.13883699476718903 ], [ 0.12070699781179428, 0.860630989074707, 0.1498659998178482 ], [ 0.021959999576210976, 0.7312629818916321, 0.6287549734115601 ], [ 0.9780399799346924, 0.26873698830604553, 0.37124499678611755 ], [ 0.8792930245399475, 0.13936899602413177, 0.850134015083313 ], [ 0.44630300998687744, 0.31776198744773865, 0.8611630201339722 ], [ 0.5339130163192749, 0.4284510016441345, 0.37580499053001404 ], [ 0.05236100032925606, 0.4217599928379059, 0.8847659826278687 ], [ 0.8295919895172119, 0.313293993473053, 0.14428800344467163 ], [ 0.11545100063085556, 0.5548689961433411, 0.38619598746299744 ], [ 0.7406610250473022, 0.16158099472522736, 0.6378830075263977 ], [ 0.3675360083580017, 0.456153005361557, 0.13555699586868286 ], [ 0.314411997795105, 0.29497501254081726, 0.6128020286560059 ], [ 0.39662599563598633, 0.12336599826812744, 0.4017049968242645 ], [ 0.23500700294971466, 0.16930100321769714, 0.12998400628566742 ], [ 0.162541002035141, 0.004960999824106693, 0.6139259934425354 ] ]
{ "a": 8.12771987915039, "b": 8.175005912780762, "c": 10.583739280700684, "alpha": 72.19743347167969, "beta": 75.68331146240234, "gamma": 61.91100311279297 }
2
V6F13
hard_negative
false
null
0.0748
0.076605
-2.986752
false
[ "halide" ]
null
mp-763787
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
17
2
[ [ 0.8910040259361267, 0.7895439863204956, 0.4241670072078705 ], [ 0.45009100437164307, 0.8916839957237244, 0.21396499872207642 ], [ 0.7904899716377258, 0.5506860017776489, 0.8819640278816223 ], [ 0.32366299629211426, 0.682121992111206, 0.670369029045105 ], [ 0.20950999855995178, 0.4493139982223511, 0.11803600192070007 ], [ 0.6763370037078857, 0.31787800788879395, 0.3296310007572174 ], [ 0.5499089956283569, 0.10831599682569504, 0.7860350012779236 ], [ 0.10899599641561508, 0.2104559987783432, 0.5758330225944519 ], [ 0.8344849944114685, 0.6467429995536804, 0.15561099350452423 ], [ 0.9233670234680176, 0.8801169991493225, 0.7158359885215759 ], [ 0.7278259992599487, 0.4513689875602722, 0.6117839813232422 ], [ 0.41424500942230225, 0.7442389726638794, 0.9432719945907593 ], [ 0.27217400074005127, 0.5486310124397278, 0.3882159888744354 ], [ 0.5857549905776978, 0.2557609975337982, 0.056728001683950424 ], [ 0.07663299888372421, 0.11988300085067749, 0.2841640114784241 ], [ 0.1655150055885315, 0.3532570004463196, 0.844389021396637 ], [ 0.5, 0, 0.5 ] ]
{ "a": 5.311014175415039, "b": 5.352505207061768, "c": 6.828909873962402, "alpha": 82.15087127685547, "beta": 74.66923522949219, "gamma": 80.75264739990234 }
2
Fe8O9
general_inorganic
false
null
1.4134
0.061251
-1.486614
false
[ "oxide" ]
null
mp-766361
[ "O", "Nb" ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 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 ]
70
2
[ [ 0.6427555084228516, 0.3190305233001709, 0.11643671989440918 ], [ 0.13966624438762665, 0.3280101418495178, 0.10693489760160446 ], [ 0.5782583355903625, 0.2084946483373642, 0.4403458833694458 ], [ 0.09569797664880753, 0.20950983464717865, 0.4364292621612549 ], [ 0.31308791041374207, 0.5527055859565735, 0.19921663403511047 ], [ 0.8061522245407104, 0.5554432272911072, 0.2174486517906189 ], [ 0.8039401769638062, 0.1145908311009407, 0.6748220920562744 ], [ 0.3007860779762268, 0.11193560063838959, 0.6781480312347412 ], [ 0.7655421495437622, 0.41535356640815735, 0.5257718563079834 ], [ 0.7515459656715393, 0.9968194365501404, 0.9967353343963623 ], [ 0.2484540343284607, 0.0031805599573999643, 0.003264680039137602 ], [ 0.2344578355550766, 0.584646463394165, 0.4742281436920166 ], [ 0.19605982303619385, 0.8854091763496399, 0.3251778781414032 ], [ 0.6992139220237732, 0.8880643844604492, 0.3218519389629364 ], [ 0.6869120597839355, 0.4472944438457489, 0.8007833361625671 ], [ 0.19384774565696716, 0.4445567727088928, 0.7825513482093811 ], [ 0.42174166440963745, 0.7915053367614746, 0.5596541166305542 ], [ 0.9043020009994507, 0.7904901504516602, 0.5635707378387451 ], [ 0.3572445213794708, 0.6809694766998291, 0.8835632801055908 ], [ 0.8603337407112122, 0.6719898581504822, 0.8930650949478149 ], [ 0.19253987073898315, 0.16565346717834473, 0.06647642701864243 ], [ 0.6921528577804565, 0.16427074372768402, 0.0675303265452385 ], [ 0.6553133130073547, 0.03918192908167839, 0.39396223425865173 ], [ 0.13191457092761993, 0.036084018647670746, 0.3941986560821533 ], [ 0.8735233545303345, 0.36006230115890503, 0.13927653431892395 ], [ 0.3763682246208191, 0.3670077323913574, 0.13279634714126587 ], [ 0.5998321771621704, 0.267010897397995, 0.28930485248565674 ], [ 0.12114197760820389, 0.2650359570980072, 0.28696513175964355 ], [ 0.3316681385040283, 0.6180458068847656, 0.044303398579359055 ], [ 0.8403492569923401, 0.6091837882995605, 0.043459098786115646 ], [ 0.3295961320400238, 0.18914459645748138, 0.4882237911224365 ], [ 0.8268882036209106, 0.20748254656791687, 0.4864389896392822 ], [ 0.5774574279785156, 0.5107327103614807, 0.18727841973304749 ], [ 0.07387407124042511, 0.508161723613739, 0.18877413868904114 ], [ 0.5567207932472229, 0.13543753325939178, 0.6352332830429077 ], [ 0.05442921817302704, 0.14204879105091095, 0.6389625072479248 ], [ 0.2928483486175537, 0.46724361181259155, 0.3609400689601898 ], [ 0.7874107360839844, 0.47609421610832214, 0.36880016326904297 ], [ 0.018600519746541977, 0.3624807596206665, 0.5179983377456665 ], [ 0.5419146418571472, 0.3613845705986023, 0.5203357338905334 ], [ 0.27591878175735474, 0.06441684812307358, 0.8340941667556763 ], [ 0.7721518278121948, 0.07510311156511307, 0.8332909941673279 ], [ 0.25525963306427, 0.6908833384513855, 0.29281967878341675 ], [ 0.754021167755127, 0.7073208093643188, 0.27073872089385986 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0.74474036693573, 0.3091166615486145, 0.7071803212165833 ], [ 0.24597884714603424, 0.29267916083335876, 0.7292612791061401 ], [ 0.7240812182426453, 0.9355831742286682, 0.16590586304664612 ], [ 0.22784820199012756, 0.9248968958854675, 0.16670899093151093 ], [ 0.4580853581428528, 0.6386154294013977, 0.47966423630714417 ], [ 0.9813994765281677, 0.6375192403793335, 0.4820016622543335 ], [ 0.7071516513824463, 0.5327563881874084, 0.6390599608421326 ], [ 0.21258924901485443, 0.5239057540893555, 0.631199836730957 ], [ 0.9455707669258118, 0.8579512238502502, 0.3610374927520752 ], [ 0.4432792067527771, 0.864562451839447, 0.3647666871547699 ], [ 0.4225425720214844, 0.4892672896385193, 0.8127215504646301 ], [ 0.9261259436607361, 0.4918383061885834, 0.8112258315086365 ], [ 0.17311179637908936, 0.7925174832344055, 0.5135610103607178 ], [ 0.6704038977622986, 0.8108553886413574, 0.5117762088775635 ], [ 0.6683318614959717, 0.3819541931152344, 0.9556965827941895 ], [ 0.15965071320533752, 0.39081618189811707, 0.9565408825874329 ], [ 0.4001678228378296, 0.7329890727996826, 0.7106951475143433 ], [ 0.8788580298423767, 0.7349640130996704, 0.7130348682403564 ], [ 0.6236317753791809, 0.6329922676086426, 0.8672036528587341 ], [ 0.12647663056850433, 0.639937698841095, 0.8607234954833984 ], [ 0.3446866571903229, 0.9608180522918701, 0.6060377359390259 ], [ 0.8680854439735413, 0.963916003704071, 0.6058013439178467 ], [ 0.30784714221954346, 0.8357292413711548, 0.9324696660041809 ], [ 0.8074601292610168, 0.8343465328216553, 0.9335235953330994 ] ]
{ "a": 7.731215000152588, "b": 11.390975952148438, "c": 11.51573657989502, "alpha": 87.98338317871094, "beta": 80.29335021972656, "gamma": 80.27687072753906 }
2
Nb2O5
general_inorganic
false
null
2.2152
0.011877
-3.022329
false
[ "oxide" ]
null
mp-766450
[ "O", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
26
2
[ [ 0.7851254940032959, 0.5711830258369446, 0.07028350234031677 ], [ 0.7740945219993591, 0.06786999851465225, 0.06851650029420853 ], [ 0.6453444957733154, 0.7878770232200623, 0.7816324830055237 ], [ 0.35465550422668457, 0.21212300658226013, 0.21836750209331512 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.2148745059967041, 0.4288170039653778, 0.9297165274620056 ], [ 0.22590549290180206, 0.932129979133606, 0.9314835071563721 ], [ 0.05960049852728844, 0.6358879804611206, 0.6459234952926636 ], [ 0.07661549746990204, 0.14676600694656372, 0.6473824977874756 ], [ 0.9403995275497437, 0.364111989736557, 0.3540765047073364 ], [ 0.9233844876289368, 0.8532339930534363, 0.3526175022125244 ], [ 0.9631205201148987, 0.09527000039815903, 0.8619754910469055 ], [ 0.6649994850158691, 0.5233399868011475, 0.28839150071144104 ], [ 0.6648594737052917, 0.06133899837732315, 0.29770949482917786 ], [ 0.7903594970703125, 0.8168060183525085, 0.5744314789772034 ], [ 0.8022595047950745, 0.33057498931884766, 0.5604705214500427 ], [ 0.5087134838104248, 0.7687900066375732, 0.9860485196113586 ], [ 0.4912864863872528, 0.23120999336242676, 0.013951499946415424 ], [ 0.33500048518180847, 0.47666001319885254, 0.7116085290908813 ], [ 0.33514049649238586, 0.9386609792709351, 0.7022904753684998 ], [ 0.042415499687194824, 0.36400699615478516, 0.13311949372291565 ], [ 0.03687949851155281, 0.9047300219535828, 0.1380244940519333 ], [ 0.19774049520492554, 0.6694250106811523, 0.43952950835227966 ], [ 0.2096405029296875, 0.18319399654865265, 0.42556849122047424 ], [ 0.9575845003128052, 0.6359930038452148, 0.866880476474762 ] ]
{ "a": 5.071987152099609, "b": 5.817607402801514, "c": 8.934049606323242, "alpha": 89.87397003173828, "beta": 96.23779296875, "gamma": 106.84162902832031 }
2
Ni6O7
hard_negative
false
null
0
0.056917
-1.068911
true
[ "oxide", "metallic" ]
null
mp-766681
[ "O", "Co" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 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 ]
43
2
[ [ 0.14134399592876434, 0.9270190000534058, 0.5717660188674927 ], [ 0.42882099747657776, 0.7890300154685974, 0.7152010202407837 ], [ 0.08068700134754181, 0.2195730060338974, 0.7847970128059387 ], [ 0.706400990486145, 0.6385970115661621, 0.8593930006027222 ], [ 0.21375900506973267, 0.642412006855011, 0.35624799132347107 ], [ 0.6362619996070862, 0.9255049824714661, 0.0727899968624115 ], [ 0, 0.5, 0 ], [ 0.3637380003929138, 0.07449500262737274, 0.9272099733352661 ], [ 0.5, 0.5, 0.5 ], [ 0.9193130135536194, 0.7804269790649414, 0.21520300209522247 ], [ 0.7862409949302673, 0.357587993144989, 0.6437519788742065 ], [ 0.293599009513855, 0.3614029884338379, 0.14060699939727783 ], [ 0.5711789727210999, 0.21096999943256378, 0.2847990095615387 ], [ 0, 0, 0 ], [ 0.8586559891700745, 0.07298099994659424, 0.4282340109348297 ], [ 0.09500899910926819, 0.9915180206298828, 0.7887629866600037 ], [ 0.38164499402046204, 0.845067024230957, 0.9190400242805481 ], [ 0.16982699930667877, 0.7024629712104797, 0.5661870241165161 ], [ 0.028179999440908432, 0.26339200139045715, 0.9933710098266602 ], [ 0.18250000476837158, 0.8678330183029175, 0.3633899986743927 ], [ 0.0477139987051487, 0.44248300790786743, 0.793690025806427 ], [ 0.699882984161377, 0.8729249835014343, 0.8695260286331177 ], [ 0.5982710123062134, 0.9889460206031799, 0.2843349874019623 ], [ 0.4528599977493286, 0.5599489808082581, 0.7086629867553711 ], [ 0.33689698576927185, 0.30341199040412903, 0.9335500001907349 ], [ 0.47154700756073, 0.72530198097229, 0.5030419826507568 ], [ 0.8801519870758057, 0.8448489904403687, 0.42393800616264343 ], [ 0.7419120073318481, 0.4171470105648041, 0.8543530106544495 ], [ 0.24184399843215942, 0.4159640073776245, 0.3484019935131073 ], [ 0.7581560015678406, 0.5840359926223755, 0.6515979766845703 ], [ 0.25808799266815186, 0.5828530192375183, 0.14564700424671173 ], [ 0.11984799802303314, 0.15515099465847015, 0.576062023639679 ], [ 0.6631029844284058, 0.6965879797935486, 0.06644999980926514 ], [ 0.4017289876937866, 0.01105399988591671, 0.7156649827957153 ], [ 0.52845299243927, 0.2746979892253876, 0.4969579875469208 ], [ 0.5471400022506714, 0.44005098938941956, 0.2913370132446289 ], [ 0.8174999952316284, 0.1321669965982437, 0.6366099715232849 ], [ 0.30011698603630066, 0.12707500159740448, 0.1304740011692047 ], [ 0.8301730155944824, 0.2975369989871979, 0.4338130056858063 ], [ 0.9718199968338013, 0.7366080284118652, 0.006628999952226877 ], [ 0.9522860050201416, 0.5575169920921326, 0.20631000399589539 ], [ 0.6183549761772156, 0.15493300557136536, 0.0809599980711937 ], [ 0.9049909710884094, 0.008481999859213829, 0.21123699843883514 ] ]
{ "a": 7.6271891593933105, "b": 8.145100593566895, "c": 8.622087478637695, "alpha": 104.90696716308594, "beta": 105.96886444091797, "gamma": 103.2455825805664 }
2
Co15O28
general_inorganic
false
null
0.4962
0.02397
-1.085095
false
[ "oxide" ]
null
mp-767469
[ "S", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
19
2
[ [ 0.08672399818897247, 0.7208600044250488, 0.6882590055465698 ], [ 0.1864430010318756, 0.3969550132751465, 0.8861770033836365 ], [ 0.40290001034736633, 0.8113210201263428, 0.3129670023918152 ], [ 0.597100019454956, 0.18867899477481842, 0.6870329976081848 ], [ 0.5, 0.5, 0.5 ], [ 0.6841139793395996, 0.8961459994316101, 0.900738000869751 ], [ 0.8135570287704468, 0.6030449867248535, 0.11382299661636353 ], [ 0.9132760167121887, 0.27913999557495117, 0.3117409944534302 ], [ 0.315885990858078, 0.10385400056838989, 0.09926199913024902 ], [ 0.476716011762619, 0.5468969941139221, 0.8013110160827637 ], [ 0.7108849883079529, 0.8475890159606934, 0.6085450053215027 ], [ 0.8770930171012878, 0.36416399478912354, 0.5968030095100403 ], [ 0.31329599022865295, 0.05206200107932091, 0.7977539896965027 ], [ 0.12290699779987335, 0.6358360052108765, 0.4031969904899597 ], [ 0.08201099932193756, 0.7519109845161438, 0.9968029856681824 ], [ 0.2891150116920471, 0.15241099894046783, 0.3914549946784973 ], [ 0.5232840180397034, 0.4531030058860779, 0.19868899881839752 ], [ 0.6867039799690247, 0.9479380249977112, 0.20224599540233612 ], [ 0.9179890155792236, 0.248089000582695, 0.0031969998963177204 ] ]
{ "a": 5.948819160461426, "b": 6.138646125793457, "c": 7.792513370513916, "alpha": 100.3014907836914, "beta": 111.14515686035156, "gamma": 90.93614959716797 }
2
Ni9S10
hard_negative
false
null
0
0.089023
-0.54823
true
[ "sulfide", "metallic" ]
null
mp-778663
[ "O", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
44
2
[ [ 0.21509599685668945, 0.6462270021438599, 0.5751069784164429 ], [ 0.03827099874615669, 0.3179340064525604, 0.7743309736251831 ], [ 0.22869999706745148, 0.5942360162734985, 0.06483999639749527 ], [ 0.3562780022621155, 0.5507230162620544, 0.3064599931240082 ], [ 0.20341800153255463, 0.16952300071716309, 0.5457299947738647 ], [ 0.29288798570632935, 0.020798999816179276, 0.8324009776115417 ], [ 0.2273470014333725, 0.13760100305080414, 0.0717179998755455 ], [ 0.6363720297813416, 0.9279959797859192, 0.6984040141105652 ], [ 0.36362800002098083, 0.07200399786233902, 0.3015959858894348 ], [ 0.7726529836654663, 0.8623989820480347, 0.9282820224761963 ], [ 0.7071120142936707, 0.9792010188102722, 0.16759899258613586 ], [ 0.7965819835662842, 0.8304769992828369, 0.45427000522613525 ], [ 0.6437219977378845, 0.44927701354026794, 0.6935399770736694 ], [ 0.7713000178337097, 0.40576401352882385, 0.9351599812507629 ], [ 0.9617289900779724, 0.682066023349762, 0.2256689965724945 ], [ 0.7849040031433105, 0.35377299785614014, 0.42489299178123474 ], [ 0.00495600001886487, 0.5114650130271912, 0.6947190165519714 ], [ 0.12737500667572021, 0.8965330123901367, 0.9629700183868408 ], [ 0.13073399662971497, 0.4540970027446747, 0.9161660075187683 ], [ 0.3044370114803314, 0.9108800292015076, 0.6602159738540649 ], [ 0.098301000893116, 0.3552049994468689, 0.49835601449012756 ], [ 0.31874799728393555, 0.7771170139312744, 0.22159600257873535 ], [ 0.04290200024843216, 0.9824420213699341, 0.1940159946680069 ], [ 0.5010370016098022, 0.8780530095100403, 0.8478649854660034 ], [ 0.42199400067329407, 0.7091789841651917, 0.45236700773239136 ], [ 0.3044539988040924, 0.2762239873409271, 0.7100329995155334 ], [ 0.1335889995098114, 0.9746540188789368, 0.4097529947757721 ], [ 0.5314300060272217, 0.6477010250091553, 0.659807026386261 ], [ 0.27547699213027954, 0.40709900856018066, 0.14036700129508972 ], [ 0.4279240071773529, 0.23543499410152435, 0.949442982673645 ], [ 0.5720760226249695, 0.7645649909973145, 0.05055699869990349 ], [ 0.7245230078697205, 0.5929009914398193, 0.8596330285072327 ], [ 0.4685699939727783, 0.3522990047931671, 0.3401930034160614 ], [ 0.8664109706878662, 0.025345999747514725, 0.5902469754219055 ], [ 0.6955459713935852, 0.7237759828567505, 0.28996700048446655 ], [ 0.5780060291290283, 0.29082098603248596, 0.5476329922676086 ], [ 0.49896299839019775, 0.12194699794054031, 0.1521349996328354 ], [ 0.9570980072021484, 0.01755799911916256, 0.8059840202331543 ], [ 0.6812520027160645, 0.22288300096988678, 0.7784039974212646 ], [ 0.9016990065574646, 0.6447950005531311, 0.5016440153121948 ], [ 0.695563018321991, 0.08912000060081482, 0.33978399634361267 ], [ 0.8692659735679626, 0.5459030270576477, 0.08383399993181229 ], [ 0.8726249933242798, 0.10346700251102448, 0.03703000023961067 ], [ 0.9950439929962158, 0.48853498697280884, 0.30528101325035095 ] ]
{ "a": 5.911345958709717, "b": 7.443789482116699, "c": 12.234153747558594, "alpha": 97.04692840576172, "beta": 92.30516052246094, "gamma": 111.82347106933594 }
2
Ti4O7
hard_negative
false
null
0
0.09386
-3.322616
true
[ "oxide", "metallic" ]
null
mp-796077
[ "O", "Mn" ]
[ 25, 8, 8 ]
3
2
[ [ 0, 0, 0 ], [ 0.2652519941329956, 0.7276830077171326, 0.20113100111484528 ], [ 0.7347480058670044, 0.27231699228286743, 0.7988690137863159 ] ]
{ "a": 2.9201602935791016, "b": 2.9197330474853516, "c": 5.058183670043945, "alpha": 89.29944610595703, "beta": 106.77757263183594, "gamma": 120.00482177734375 }
2
MnO2
hard_negative
false
null
0
1.491007
-0.331521
true
[ "oxide", "metallic" ]
null
mp-796380
[ "O", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
40
2
[ [ 0.8470399975776672, 0.8143259882926941, 0.5323749780654907 ], [ 0.9657899737358093, 0.7138500213623047, 0.24973300099372864 ], [ 0.8117960095405579, 0.5973619818687439, 0.7816299796104431 ], [ 0.811253011226654, 0.09442400187253952, 0.2810930013656616 ], [ 0.5290250182151794, 0.7797120213508606, 0.7484679818153381 ], [ 0.6535469889640808, 0.18605299293994904, 0.9676139950752258 ], [ 0.47097501158714294, 0.2202879935503006, 0.2515319883823395 ], [ 0.18820400536060333, 0.4026379883289337, 0.2183700054883957 ], [ 0.15296000242233276, 0.18567399680614471, 0.4676249921321869 ], [ 0.034210000187158585, 0.2861500084400177, 0.7502670288085938 ], [ 0.18874700367450714, 0.9055759906768799, 0.7189069986343384 ], [ 0.3464530110359192, 0.8139470219612122, 0.03238600119948387 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.36035099625587463, 0.6241030097007751, 0.5444120168685913 ], [ 0.30524399876594543, 0.2717140018939972, 0.771694004535675 ], [ 0.8039990067481995, 0.07320799678564072, 0.012873999774456024 ], [ 0.42100900411605835, 0.9117249846458435, 0.2277279943227768 ], [ 0.5789909958839417, 0.0882750004529953, 0.772271990776062 ], [ 0.639648973941803, 0.37589699029922485, 0.4555880129337311 ], [ 0.5980790257453918, 0.3603070080280304, 0.04469899833202362 ], [ 0.7269520163536072, 0.7155100107192993, 0.7270249724388123 ], [ 0.6692730188369751, 0.4454590082168579, 0.9663029909133911 ], [ 0.9118940234184265, 0.4459669888019562, 0.7283110022544861 ], [ 0.489982008934021, 0.2591939866542816, 0.5120930075645447 ], [ 0.49911201000213623, 0.4540260136127472, 0.24258700013160706 ], [ 0.740090012550354, 0.28502801060676575, 0.2571209967136383 ], [ 0.259909987449646, 0.7149720191955566, 0.7428789734840393 ], [ 0.6947559714317322, 0.7282860279083252, 0.22830599546432495 ], [ 0.3307270109653473, 0.5545409917831421, 0.03369700163602829 ], [ 0.2730480134487152, 0.2844899892807007, 0.27297499775886536 ], [ 0.19600099325180054, 0.9267920255661011, 0.9871259927749634 ], [ 0.8864960074424744, 0.16314899921417236, 0.46651700139045715 ], [ 0.11350400000810623, 0.8368510007858276, 0.5334830284118652 ], [ 0.510017991065979, 0.740805983543396, 0.4879069924354553 ], [ 0.08810599893331528, 0.5540329813957214, 0.2716889977455139 ], [ 0.5008879899978638, 0.5459740161895752, 0.7574130296707153 ], [ 0.40192100405693054, 0.639693021774292, 0.9553009867668152 ] ]
{ "a": 8.27348804473877, "b": 8.28795337677002, "c": 8.311722755432129, "alpha": 109.35814666748047, "beta": 109.59500885009766, "gamma": 109.45037078857422 }
2
V2O3
hard_negative
false
null
0
2.91387
0.379323
true
[ "oxide", "metallic" ]
null
mp-849060
[ "S", "V" ]
[ 23, 16, 16 ]
3
2
[ [ 2.220446049250313e-16, 0.5, 0.5 ], [ 0.7243468165397644, 0.8475993871688843, 0.6274347305297852 ], [ 0.275653213262558, 0.15240058302879333, 0.37256529927253723 ] ]
{ "a": 3.2645320892333984, "b": 3.2645132541656494, "c": 11.259199142456055, "alpha": 88.1023941040039, "beta": 96.59809875488281, "gamma": 119.999755859375 }
2
VS2
hard_negative
false
null
0
0.033767
-1.167219
true
[ "sulfide", "metallic" ]
null
mp-849511
[ "O", "V" ]
[ 23, 23, 23, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
15
2
[ [ 0.0026951050385832787, 0.710384726524353, 0.38882705569267273 ], [ 0.49619483947753906, 0.9058594107627869, 0.7819245457649231 ], [ 0.5038051605224609, 0.09414058178663254, 0.2180754542350769 ], [ 0.5, 0.5, 0 ], [ 0.9973049163818359, 0.289615273475647, 0.6111729741096497 ], [ 0.6858992576599121, 0.3000500500202179, 0.7850171327590942 ], [ 0.7871881127357483, 0.885562002658844, 0.5921719074249268 ], [ 0.7988687753677368, 0.2832958996295929, 0.39475154876708984 ], [ 0.6849448680877686, 0.9054540991783142, 0.9885362386703491 ], [ 0.7399466633796692, 0.5486571192741394, 0.19520345330238342 ], [ 0.20113123953342438, 0.7167041301727295, 0.6052484512329102 ], [ 0.3141007125377655, 0.6999499797821045, 0.21498289704322815 ], [ 0.2600533366203308, 0.4513428509235382, 0.8047965168952942 ], [ 0.2128119170665741, 0.1144380047917366, 0.40782809257507324 ], [ 0.31505513191223145, 0.09454591572284698, 0.01146373525261879 ] ]
{ "a": 5.294042587280273, "b": 5.315996170043945, "c": 7.123990058898926, "alpha": 109.99243927001953, "beta": 82.25267028808594, "gamma": 117.29216766357422 }
2
VO2
general_inorganic
false
null
0.5491
0.063631
-2.458838
false
[ "oxide" ]
null
mp-8825
[ "O", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 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 ]
68
2
[ [ 0.4913940131664276, 0.4215109944343567, 0.2511860132217407 ], [ 0.5086060166358948, 0.5784890055656433, 0.7488139867782593 ], [ 0.7501040101051331, 0.40507400035858154, 0.5046499967575073 ], [ 0.24989600479602814, 0.5949259996414185, 0.4953500032424927 ], [ 0.2471199929714203, 0.23693500459194183, 0.505715012550354 ], [ 0.7528799772262573, 0.763064980506897, 0.494284987449646 ], [ 0.2634029984474182, 0.4162150025367737, 0.002524999901652336 ], [ 0.7365970015525818, 0.5837849974632263, 0.9974750280380249 ], [ 0.2423730045557022, 0.0797329992055893, 0.9977499842643738 ], [ 0.757627010345459, 0.9202669858932495, 0.0022499999031424522 ], [ 0.00849200040102005, 0.7309550046920776, 0.7497619986534119 ], [ 0.9915080070495605, 0.26904499530792236, 0.25023800134658813 ], [ 0.2568489909172058, 0.9190009832382202, 0.47784098982810974 ], [ 0.7431510090827942, 0.08099900186061859, 0.5221589803695679 ], [ 0.5437020063400269, 0.9114599823951721, 0.755623996257782 ], [ 0.45629799365997314, 0.08854000270366669, 0.24437600374221802 ], [ 0.7446889877319336, 0.24731500446796417, 0.020532000809907913 ], [ 0.2553110122680664, 0.752685010433197, 0.9794679880142212 ], [ 0.4661470055580139, 0.24533699452877045, 0.7485510110855103 ], [ 0.5338529944419861, 0.7546629905700684, 0.25144898891448975 ], [ 0.01607399992644787, 0.4263179898262024, 0.7388970255851746 ], [ 0.983925998210907, 0.5736820101737976, 0.2611030042171478 ], [ 0.0053010000847280025, 0.07732100039720535, 0.7535750269889832 ], [ 0.9946990013122559, 0.9226790070533752, 0.24642500281333923 ], [ 0.07782799750566483, 0.06478100270032883, 0.572629988193512 ], [ 0.9221720099449158, 0.9352189898490906, 0.42737001180648804 ], [ 0.47162699699401855, 0.07757899910211563, 0.4225800037384033 ], [ 0.5283730030059814, 0.9224209785461426, 0.5774199962615967 ], [ 0.06728599965572357, 0.7687569856643677, 0.5671960115432739 ], [ 0.9327139854431152, 0.23124299943447113, 0.4328039884567261 ], [ 0.7060710191726685, 0.7447909712791443, 0.6787919998168945 ], [ 0.29392901062965393, 0.2552089989185333, 0.32120800018310547 ], [ 0.8599950075149536, 0.904928982257843, 0.8070989847183228 ], [ 0.14000500738620758, 0.09507100284099579, 0.19290100038051605 ], [ 0.31052300333976746, 0.06213400140404701, 0.8075029850006104 ], [ 0.6894770264625549, 0.9378659725189209, 0.19249700009822845 ], [ 0.5507630109786987, 0.24488499760627747, 0.5659419894218445 ], [ 0.44923698902130127, 0.7551149725914001, 0.4340580105781555 ], [ 0.6953660249710083, 0.09307900071144104, 0.7058389782905579 ], [ 0.3046340048313141, 0.9069210290908813, 0.29416099190711975 ], [ 0.5700280070304871, 0.4160209894180298, 0.06410200148820877 ], [ 0.676738977432251, 0.24196399748325348, 0.20136100053787231 ], [ 0.4556550085544586, 0.9136120080947876, 0.9376310110092163 ], [ 0.5443450212478638, 0.086387999355793, 0.06236900016665459 ], [ 0.07146400213241577, 0.2516520023345947, 0.06275700032711029 ], [ 0.9285359978675842, 0.7483479976654053, 0.9372429847717285 ], [ 0.927914023399353, 0.092119000852108, 0.935064971446991 ], [ 0.07208599895238876, 0.9078810214996338, 0.06493499875068665 ], [ 0.8492670059204102, 0.7528110146522522, 0.2999120056629181 ], [ 0.15073299407958984, 0.247189000248909, 0.7000880241394043 ], [ 0.5843030214309692, 0.5792499780654907, 0.5552989840507507 ], [ 0.41569700837135315, 0.4207499921321869, 0.4447009861469269 ], [ 0.692891001701355, 0.5851470232009888, 0.1828240007162094 ], [ 0.307108998298645, 0.4148530066013336, 0.8171759843826294 ], [ 0.05444199964404106, 0.597553014755249, 0.06975699961185455 ], [ 0.9455580115318298, 0.402446985244751, 0.9302430152893066 ], [ 0.9208570122718811, 0.5886899828910828, 0.4497089982032776 ], [ 0.07914300262928009, 0.41130998730659485, 0.5502910017967224 ], [ 0.7902140021324158, 0.42150598764419556, 0.3232879936695099 ], [ 0.20978599786758423, 0.5784940123558044, 0.6767119765281677 ], [ 0.3071559965610504, 0.6003860235214233, 0.30349400639533997 ], [ 0.6928439736366272, 0.39961400628089905, 0.6965060234069824 ], [ 0.18239900469779968, 0.42203399538993835, 0.18800200521945953 ], [ 0.8176010251045227, 0.5779659748077393, 0.8119980096817017 ], [ 0.5313590168952942, 0.7561920285224915, 0.07096099853515625 ], [ 0.4686410129070282, 0.24380800127983093, 0.9290390014648438 ], [ 0.42997199296951294, 0.5839790105819702, 0.9358980059623718 ], [ 0.32326099276542664, 0.7580360174179077, 0.7986389994621277 ] ]
{ "a": 6.916872978210449, "b": 12.264252662658691, "c": 13.453490257263184, "alpha": 89.09660339355469, "beta": 78.27549743652344, "gamma": 89.5656967163086 }
2
Pr6O11
hard_negative
false
null
0
0.06413
-3.226402
true
[ "oxide", "metallic" ]
null
mp-8886
[ "As", "Tc" ]
[ 43, 43, 43, 43, 43, 43, 43, 43, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33 ]
20
2
[ [ 0.575821578502655, 0.08555778115987778, 0.8574438095092773 ], [ 0.42417842149734497, 0.914442241191864, 0.14255622029304504 ], [ 0.5729765295982361, 0.6313655376434326, 0.8663222193717957 ], [ 0.4270235002040863, 0.3686344623565674, 0.13367776572704315 ], [ 0.1366487592458725, 0.46974977850914, 0.6352869868278503 ], [ 0.8633512258529663, 0.5302501916885376, 0.36471304297447205 ], [ 0.1255807876586914, 0.9105042219161987, 0.6250537633895874 ], [ 0.8744192123413086, 0.08949579298496246, 0.3749462366104126 ], [ 0.4080260396003723, 0.26336994767189026, 0.6515036225318909 ], [ 0.5919739603996277, 0.7366300225257874, 0.34849637746810913 ], [ 0.43486934900283813, 0.7642467021942139, 0.6158043146133423 ], [ 0.5651306509971619, 0.23575331270694733, 0.3841957151889801 ], [ 0.8736168742179871, 0.14118115603923798, 0.6852450370788574 ], [ 0.12638314068317413, 0.8588188290596008, 0.3147549331188202 ], [ 0.847005307674408, 0.6282594799995422, 0.6788918375968933 ], [ 0.15299470722675323, 0.37174054980278015, 0.3211081624031067 ], [ 0.7936593294143677, 0.4545998275279999, 0.035856179893016815 ], [ 0.20634067058563232, 0.5454001426696777, 0.9641438126564026 ], [ 0.8088337779045105, 0.9667471051216125, 0.04860316962003708 ], [ 0.1911662071943283, 0.03325287997722626, 0.9513968229293823 ] ]
{ "a": 6.6375298500061035, "b": 6.6501078605651855, "c": 8.004302024841309, "alpha": 101.69859313964844, "beta": 95.51669311523438, "gamma": 104.55957794189453 }
2
Tc2As3
hard_negative
false
null
0
0
-0.324703
true
[ "metallic" ]
null
mp-9122
[ "P", "Ca" ]
[ 20, 20, 15, 15, 15, 15, 15, 15 ]
8
2
[ [ 0.6774972081184387, 0.6399198174476624, 0.6440094709396362 ], [ 0.3225027918815613, 0.36008018255233765, 0.35599052906036377 ], [ 0.5997891426086426, 0.8006978631019592, 0.09544534981250763 ], [ 0.40021082758903503, 0.19930213689804077, 0.9045546650886536 ], [ 0.006906779948621988, 0.1952478438615799, 0.001461729989387095 ], [ 0.9930931925773621, 0.8047521710395813, 0.9985382556915283 ], [ 0.12673503160476685, 0.8260256052017212, 0.6069929003715515 ], [ 0.8732649683952332, 0.1739743947982788, 0.3930070698261261 ] ]
{ "a": 5.592278957366943, "b": 5.665255069732666, "c": 5.682814121246338, "alpha": 69.69359588623047, "beta": 79.748779296875, "gamma": 75.02799987792969 }
2
CaP3
hard_negative
false
null
0.0049
0
-0.730911
false
null
null
mp-971657
[ "N", "Au" ]
[ 79, 79, 79, 79, 79, 79, 7, 7 ]
8
2
[ [ 0.7287089824676514, 0.3434230089187622, 0.6303110122680664 ], [ 0.22606299817562103, 0.4414699971675873, 0.13308000564575195 ], [ 0.7360860109329224, 0.13928799331188202, 0.37245801091194153 ], [ 0.7739369869232178, 0.5585299730300903, 0.866919994354248 ], [ 0.26391398906707764, 0.8607119917869568, 0.6275420188903809 ], [ 0.27129098773002625, 0.6565769910812378, 0.3696889877319336 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ] ]
{ "a": 2.7452731132507324, "b": 5.561080455780029, "c": 9.68543815612793, "alpha": 76.2000961303711, "beta": 85.32584381103516, "gamma": 83.42570495605469 }
2
Au3N
hard_negative
false
null
0
0.692981
0.692981
true
[ "metallic" ]
null
mp-9895
[ "P", "Tc" ]
[ 43, 43, 43, 43, 43, 43, 43, 43, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
20
2
[ [ 0.9028404951095581, 0.41309985518455505, 0.14676786959171295 ], [ 0.0971594974398613, 0.5869001150131226, 0.8532321453094482 ], [ 0.3772110641002655, 0.41457247734069824, 0.14079169929027557 ], [ 0.6227889060974121, 0.5854275226593018, 0.8592082858085632 ], [ 0.5356432795524597, 0.861132800579071, 0.36155056953430176 ], [ 0.46435675024986267, 0.13886719942092896, 0.6384494304656982 ], [ 0.07940713316202164, 0.8684037923812866, 0.3687818944454193 ], [ 0.9205928444862366, 0.13159623742103577, 0.6312181353569031 ], [ 0.7354092001914978, 0.5763283371925354, 0.3613584041595459 ], [ 0.2645907998085022, 0.4236716628074646, 0.6386415958404541 ], [ 0.23465648293495178, 0.5616098046302795, 0.3811189532279968 ], [ 0.7653434872627258, 0.43839016556739807, 0.6188810467720032 ], [ 0.8610670566558838, 0.13236725330352783, 0.3190578520298004 ], [ 0.13893292844295502, 0.8676327466964722, 0.6809421181678772 ], [ 0.3703141212463379, 0.14941701292991638, 0.32305708527565 ], [ 0.6296858787536621, 0.8505829572677612, 0.6769428849220276 ], [ 0.537772536277771, 0.18398261070251465, 0.9641268253326416 ], [ 0.4622274935245514, 0.8160173892974854, 0.0358731783926487 ], [ 0.033593181520700455, 0.1783994734287262, 0.9579918384552002 ], [ 0.9664068222045898, 0.8216004967689514, 0.042008139193058014 ] ]
{ "a": 6.309144020080566, "b": 6.33095121383667, "c": 7.680288314819336, "alpha": 95.63105773925781, "beta": 101.74858856201172, "gamma": 104.420654296875 }
2
Tc2P3
hard_negative
false
null
0
0
-0.59162
true
[ "metallic" ]
null
mp-991772
[ "O", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
19
2
[ [ 0, 0, 0 ], [ 0.13880999386310577, 0.3071570098400116, 0.6080899834632874 ], [ 0.30093199014663696, 0.5307199954986572, 0.13880999386310577 ], [ 0.6080899834632874, 0.16212299466133118, 0.30093199014663696 ], [ 0.8611900210380554, 0.6928430199623108, 0.39190998673439026 ], [ 0.699068009853363, 0.4692800045013428, 0.8611900210380554 ], [ 0.39190998673439026, 0.8378769755363464, 0.699068009853363 ], [ 0.06622699648141861, 0.734915018081665, 0.6744269728660583 ], [ 0.9395120143890381, 0.3917999863624573, 0.06622699648141861 ], [ 0.6744269728660583, 0.8732849955558777, 0.9395120143890381 ], [ 0.9337729811668396, 0.26508501172065735, 0.32557299733161926 ], [ 0.06048800051212311, 0.6082000136375427, 0.9337729811668396 ], [ 0.32557299733161926, 0.12671500444412231, 0.06048800051212311 ], [ 0.4191170036792755, 0.25926899909973145, 0.8210049867630005 ], [ 0.561735987663269, 0.5981119871139526, 0.4191170036792755 ], [ 0.8210049867630005, 0.14261899888515472, 0.561735987663269 ], [ 0.5808830261230469, 0.7407310009002686, 0.17899499833583832 ], [ 0.43826401233673096, 0.40188801288604736, 0.5808830261230469 ], [ 0.17899499833583832, 0.8573809862136841, 0.43826401233673096 ] ]
{ "a": 6.138344764709473, "b": 8.680931091308594, "c": 8.680931091308594, "alpha": 120, "beta": 90, "gamma": 90 }
2
Pr7O12
hard_negative
false
null
0
0.850145
-2.584709
true
[ "oxide", "metallic" ]
null
mp-1080291
[ "Se", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
24
2
[ [ 0.19697600603103638, 0.15230099856853485, 0.1441670060157776 ], [ 0.19697600603103638, 0.847698986530304, 0.8558329939842224 ], [ 0.8030239939689636, 0.847698986530304, 0.6441670060157776 ], [ 0.8030239939689636, 0.15230099856853485, 0.3558329939842224 ], [ 0.6969760060310364, 0.652301013469696, 0.1441670060157776 ], [ 0.6969760060310364, 0.34769898653030396, 0.8558329939842224 ], [ 0.3030239939689636, 0.34769898653030396, 0.6441670060157776 ], [ 0.3030239939689636, 0.652301013469696, 0.3558329939842224 ], [ 0.31518450379371643, 0.20892849564552307, 0.4119729995727539 ], [ 0.31518450379371643, 0.7910714745521545, 0.5880270004272461 ], [ 0.684815526008606, 0.7910714745521545, 0.9119729995727539 ], [ 0.684815526008606, 0.20892849564552307, 0.0880270004272461 ], [ 0.5, 0.6053069829940796, 0.25 ], [ 0.5, 0.394692987203598, 0.75 ], [ 0.7131310105323792, 0, 0.5 ], [ 0.28686898946762085, 0, 0 ], [ 0.815184473991394, 0.7089285254478455, 0.4119729995727539 ], [ 0.815184473991394, 0.29107150435447693, 0.5880270004272461 ], [ 0.18481549620628357, 0.29107150435447693, 0.9119729995727539 ], [ 0.18481549620628357, 0.7089285254478455, 0.0880270004272461 ], [ 0, 0.10530699789524078, 0.25 ], [ 0, 0.8946930170059204, 0.75 ], [ 0.21313099563121796, 0.5, 0.5 ], [ 0.7868689894676208, 0.5, 0 ] ]
{ "a": 12.714221954345703, "b": 14.409514427185059, "c": 7.935399055480957, "alpha": 90, "beta": 90, "gamma": 90 }
20
CeSe2
general_inorganic
false
null
0.9638
0.531292
-1.407836
false
null
null
mp-1096910
[ "N", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
24
2
[ [ 0.19077950716018677, 0.1566144973039627, 0.1334799975156784 ], [ 0.19077950716018677, 0.8433855175971985, 0.8665199875831604 ], [ 0.8092204928398132, 0.8433855175971985, 0.6334800124168396 ], [ 0.8092204928398132, 0.1566144973039627, 0.3665199875831604 ], [ 0.6907795071601868, 0.6566144824028015, 0.1334799975156784 ], [ 0.6907795071601868, 0.3433854877948761, 0.8665199875831604 ], [ 0.30922049283981323, 0.3433854877948761, 0.6334800124168396 ], [ 0.30922049283981323, 0.6566144824028015, 0.3665199875831604 ], [ 0.30563148856163025, 0.21654650568962097, 0.3914160132408142 ], [ 0.30563148856163025, 0.7834535241127014, 0.6085839867591858 ], [ 0.6943684816360474, 0.7834535241127014, 0.8914160132408142 ], [ 0.6943684816360474, 0.21654650568962097, 0.10858400166034698 ], [ 0.5, 0.6373879909515381, 0.25 ], [ 0.5, 0.3626120090484619, 0.75 ], [ 0.7427269816398621, 0, 0.5 ], [ 0.25727298855781555, 0, 0 ], [ 0.8056315183639526, 0.7165464758872986, 0.3914160132408142 ], [ 0.8056315183639526, 0.28345349431037903, 0.6085839867591858 ], [ 0.19436849653720856, 0.28345349431037903, 0.8914160132408142 ], [ 0.19436849653720856, 0.7165464758872986, 0.10858400166034698 ], [ 0, 0.13738800585269928, 0.25 ], [ 0, 0.8626120090484619, 0.75 ], [ 0.24272699654102325, 0.5, 0.5 ], [ 0.7572730183601379, 0.5, 0 ] ]
{ "a": 8.445269584655762, "b": 9.52754020690918, "c": 5.104045867919922, "alpha": 90, "beta": 90, "gamma": 90 }
20
CrN2
hard_negative
false
null
0
0.396753
-0.102704
true
[ "metallic" ]
null
mp-1191192
[ "Ge", "Sm" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
44
2
[ [ 0.7370316982269287, 0.2449774593114853, 0.8807900547981262 ], [ 0.2370316982269287, 0.2550225257873535, 0.11920993030071259 ], [ 0.7629683017730713, 0.2550225257873535, 0.3807900846004486 ], [ 0.2629683017730713, 0.2449774593114853, 0.6192099452018738 ], [ 0, 0.003827699925750494, 0.75 ], [ 0.5, 0.49617230892181396, 0.25 ], [ 0.48816168308258057, 0, 0 ], [ 0.5118383169174194, 0, 0.5 ], [ 0.2370316982269287, 0.7449774742126465, 0.8807900547981262 ], [ 0.7370316982269287, 0.7550225257873535, 0.11920993030071259 ], [ 0.2629683017730713, 0.7550225257873535, 0.3807900846004486 ], [ 0.7629683017730713, 0.7449774742126465, 0.6192099452018738 ], [ 0.5, 0.503827691078186, 0.75 ], [ 0, 0.996172308921814, 0.25 ], [ 0.9881616830825806, 0.5, 0 ], [ 0.011838329955935478, 0.5, 0.5 ], [ 0.017097484320402145, 0.08854691684246063, 0.48974546790122986 ], [ 0.5170974731445312, 0.41145309805870056, 0.5102545022964478 ], [ 0.48290252685546875, 0.41145309805870056, 0.9897454977035522 ], [ 0.9829025268554688, 0.08854691684246063, 0.010254530236124992 ], [ 0.7459156513214111, 0.1720888912677765, 0.6287387609481812 ], [ 0.24591563642024994, 0.3279111087322235, 0.37126120924949646 ], [ 0.7540843486785889, 0.3279111087322235, 0.12873877584934235 ], [ 0.25408437848091125, 0.1720888912677765, 0.8712612390518188 ], [ 0.8289921283721924, 0.3519816994667053, 0.6644009351730347 ], [ 0.3289921283721924, 0.14801830053329468, 0.3355990946292877 ], [ 0.6710078716278076, 0.14801830053329468, 0.16440090537071228 ], [ 0.17100787162780762, 0.3519816994667053, 0.8355990648269653 ], [ 0.5, 0.06208398938179016, 0.75 ], [ 0, 0.43791601061820984, 0.25 ], [ 0.5170974731445312, 0.5885469317436218, 0.48974546790122986 ], [ 0.017097484320402145, 0.9114530682563782, 0.5102545022964478 ], [ 0.9829025268554688, 0.9114530682563782, 0.9897454977035522 ], [ 0.48290252685546875, 0.5885469317436218, 0.010254530236124992 ], [ 0.24591563642024994, 0.6720888614654541, 0.6287387609481812 ], [ 0.7459156513214111, 0.8279111385345459, 0.37126120924949646 ], [ 0.25408437848091125, 0.8279111385345459, 0.12873877584934235 ], [ 0.7540843486785889, 0.6720888614654541, 0.8712612390518188 ], [ 0.3289921283721924, 0.8519816994667053, 0.6644009351730347 ], [ 0.8289921283721924, 0.6480183005332947, 0.3355990946292877 ], [ 0.17100787162780762, 0.6480183005332947, 0.16440090537071228 ], [ 0.6710078716278076, 0.8519816994667053, 0.8355990648269653 ], [ 0, 0.5620840191841125, 0.75 ], [ 0.5, 0.9379159808158875, 0.25 ] ]
{ "a": 5.955665111541748, "b": 13.808306694030762, "c": 11.919377326965332, "alpha": 90, "beta": 90, "gamma": 90 }
20
Sm4Ge7
hard_negative
false
null
0
0.002649
-0.718543
true
[ "metallic" ]
null
mp-1211472
[ "Ge", "La" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
44
2
[ [ 0.2409278154373169, 0.24597004055976868, 0.879349410533905 ], [ 0.2590721845626831, 0.2540299594402313, 0.37934941053390503 ], [ 0.7590721845626831, 0.24597004055976868, 0.620650589466095 ], [ 0.7409278154373169, 0.2540299594402313, 0.12065058946609497 ], [ 0.5, 0.0036461700219660997, 0.75 ], [ 0, 0.4963538348674774, 0.25 ], [ 0.0054682898335158825, 0, 0.5 ], [ 0.9945316910743713, 0, 0 ], [ 0.7409278154373169, 0.7459700703620911, 0.879349410533905 ], [ 0.7590721845626831, 0.7540299296379089, 0.37934941053390503 ], [ 0.2590721845626831, 0.7459700703620911, 0.620650589466095 ], [ 0.2409278154373169, 0.7540299296379089, 0.12065058946609497 ], [ 0, 0.503646194934845, 0.75 ], [ 0.5, 0.996353805065155, 0.25 ], [ 0.5054683089256287, 0.5, 0.5 ], [ 0.4945317208766937, 0.5, 0 ], [ 0, 0.07241466641426086, 0.75 ], [ 0.5, 0.42758533358573914, 0.25 ], [ 0.24327139556407928, 0.17032448947429657, 0.62693852186203 ], [ 0.2567286193370819, 0.32967549562454224, 0.12693853676319122 ], [ 0.7567285895347595, 0.17032448947429657, 0.87306147813797 ], [ 0.7432714104652405, 0.32967549562454224, 0.37306147813796997 ], [ 0.3038484454154968, 0.3446083962917328, 0.6518952250480652 ], [ 0.19615155458450317, 0.1553916037082672, 0.1518951952457428 ], [ 0.6961515545845032, 0.3446083962917328, 0.8481047749519348 ], [ 0.8038484454154968, 0.1553916037082672, 0.3481048047542572 ], [ 0.009294530376791954, 0.4138110876083374, 0.5102089643478394 ], [ 0.4907054603099823, 0.0861889123916626, 0.010208940133452415 ], [ 0.9907054901123047, 0.4138110876083374, 0.9897910356521606 ], [ 0.5092945098876953, 0.0861889123916626, 0.48979106545448303 ], [ 0.5, 0.5724146962165833, 0.75 ], [ 0, 0.9275853037834167, 0.25 ], [ 0.7432714104652405, 0.6703245043754578, 0.62693852186203 ], [ 0.7567285895347595, 0.8296754956245422, 0.12693853676319122 ], [ 0.2567286193370819, 0.6703245043754578, 0.87306147813797 ], [ 0.24327139556407928, 0.8296754956245422, 0.37306147813796997 ], [ 0.8038484454154968, 0.8446083664894104, 0.6518952250480652 ], [ 0.6961515545845032, 0.6553916335105896, 0.1518951952457428 ], [ 0.19615155458450317, 0.8446083664894104, 0.8481047749519348 ], [ 0.3038484454154968, 0.6553916335105896, 0.3481048047542572 ], [ 0.5092945098876953, 0.9138110876083374, 0.5102089643478394 ], [ 0.9907054901123047, 0.5861889123916626, 0.010208940133452415 ], [ 0.4907054603099823, 0.9138110876083374, 0.9897910356521606 ], [ 0.009294530376791954, 0.5861889123916626, 0.48979106545448303 ] ]
{ "a": 6.179595947265625, "b": 14.212671279907227, "c": 12.36275863647461, "alpha": 90, "beta": 90, "gamma": 90 }
20
La4Ge7
hard_negative
false
null
0
0.001013
-0.834026
true
[ "metallic" ]
null
mp-1213848
[ "Ge", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
44
2
[ [ 0.2413780391216278, 0.24445563554763794, 0.8807649612426758 ], [ 0.2586219608783722, 0.25554436445236206, 0.3807649612426758 ], [ 0.7586219906806946, 0.24445563554763794, 0.6192350387573242 ], [ 0.7413780093193054, 0.25554436445236206, 0.11923503130674362 ], [ 0.5, 0.0041510299779474735, 0.75 ], [ 0, 0.49584898352622986, 0.25 ], [ 0.003785419976338744, 0, 0.5 ], [ 0.9962145686149597, 0, 0 ], [ 0.7413780093193054, 0.7444556355476379, 0.8807649612426758 ], [ 0.7586219906806946, 0.7555443644523621, 0.3807649612426758 ], [ 0.2586219608783722, 0.7444556355476379, 0.6192350387573242 ], [ 0.2413780391216278, 0.7555443644523621, 0.11923503130674362 ], [ 0, 0.5041510462760925, 0.75 ], [ 0.5, 0.9958489537239075, 0.25 ], [ 0.5037854313850403, 0.5, 0.5 ], [ 0.4962145686149597, 0.5, 0 ], [ 0, 0.06636533886194229, 0.75 ], [ 0.5, 0.4336346685886383, 0.25 ], [ 0.24342301487922668, 0.17232386767864227, 0.6275279521942139 ], [ 0.2565769851207733, 0.32767611742019653, 0.12752793729305267 ], [ 0.7565770149230957, 0.17232386767864227, 0.8724720478057861 ], [ 0.7434229850769043, 0.32767611742019653, 0.3724720776081085 ], [ 0.32028573751449585, 0.34881386160850525, 0.6609269380569458 ], [ 0.17971424758434296, 0.15118613839149475, 0.1609269231557846 ], [ 0.6797142624855042, 0.34881386160850525, 0.8390730619430542 ], [ 0.8202857375144958, 0.15118613839149475, 0.3390730917453766 ], [ 0.01094007957726717, 0.4125671982765198, 0.5110263824462891 ], [ 0.4890599250793457, 0.08743280917406082, 0.011026410385966301 ], [ 0.9890599250793457, 0.4125671982765198, 0.9889736175537109 ], [ 0.5109400749206543, 0.08743280917406082, 0.48897358775138855 ], [ 0.5, 0.5663653612136841, 0.75 ], [ 0, 0.9336346387863159, 0.25 ], [ 0.7434229850769043, 0.6723238825798035, 0.6275279521942139 ], [ 0.7565770149230957, 0.8276761174201965, 0.12752793729305267 ], [ 0.2565769851207733, 0.6723238825798035, 0.8724720478057861 ], [ 0.24342301487922668, 0.8276761174201965, 0.3724720776081085 ], [ 0.8202857375144958, 0.8488138318061829, 0.6609269380569458 ], [ 0.6797142624855042, 0.6511861681938171, 0.1609269231557846 ], [ 0.17971424758434296, 0.8488138318061829, 0.8390730619430542 ], [ 0.32028573751449585, 0.6511861681938171, 0.3390730917453766 ], [ 0.5109400749206543, 0.9125671982765198, 0.5110263824462891 ], [ 0.9890599250793457, 0.5874328017234802, 0.011026410385966301 ], [ 0.4890599250793457, 0.9125671982765198, 0.9889736175537109 ], [ 0.01094007957726717, 0.5874328017234802, 0.48897358775138855 ] ]
{ "a": 6.039736747741699, "b": 14.088058471679688, "c": 12.094786643981934, "alpha": 90, "beta": 90, "gamma": 90 }
20
Ce4Ge7
hard_negative
false
null
0
0
-0.666168
true
[ "metallic" ]
null
mp-2214915
[ "O", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.00991750042885542, 0.3661564886569977, 0.5742934942245483 ], [ 0.5099174976348877, 0.13384349644184113, 0.42570650577545166 ], [ 0.9900825023651123, 0.3661564886569977, 0.9257065057754517 ], [ 0.4900825023651123, 0.13384349644184113, 0.07429350167512894 ], [ 0.5099174976348877, 0.8661565184593201, 0.5742934942245483 ], [ 0.00991750042885542, 0.6338434815406799, 0.42570650577545166 ], [ 0.4900825023651123, 0.8661565184593201, 0.9257065057754517 ], [ 0.9900825023651123, 0.6338434815406799, 0.07429350167512894 ], [ 0.4926910102367401, 0.23758600652217865, 0.8985905051231384 ], [ 0.9926909804344177, 0.26241400837898254, 0.10140950232744217 ], [ 0.0073090000078082085, 0.26241400837898254, 0.3985905051231384 ], [ 0.5073090195655823, 0.23758600652217865, 0.6014094948768616 ], [ 0, 0.42541250586509705, 0.75 ], [ 0.5, 0.07458750158548355, 0.25 ], [ 0.9802855253219604, 0, 0.5 ], [ 0.01971450075507164, 0, 0 ], [ 0.9926909804344177, 0.7375860214233398, 0.8985905051231384 ], [ 0.4926910102367401, 0.7624139785766602, 0.10140950232744217 ], [ 0.5073090195655823, 0.7624139785766602, 0.3985905051231384 ], [ 0.0073090000078082085, 0.7375860214233398, 0.6014094948768616 ], [ 0.5, 0.9254124760627747, 0.75 ], [ 0, 0.5745875239372253, 0.25 ], [ 0.48028549551963806, 0.5, 0.5 ], [ 0.5197144746780396, 0.5, 0 ] ]
{ "a": 2.9288980960845947, "b": 9.468022346496582, "c": 9.790922164916992, "alpha": 90, "beta": 90, "gamma": 90 }
20
CrO2
hard_negative
false
null
0
0.203846
-1.843855
true
[ "oxide", "metallic" ]
null
mp-2739191
[ "H", "O" ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.5, 0.6580643057823181, 0.25 ], [ 0.5, 0.3419356942176819, 0.75 ], [ 0.007968669757246971, 0, 0.5 ], [ 0.9920313358306885, 0, 0 ], [ 0.6896491646766663, 0.2740193009376526, 0.5181580185890198 ], [ 0.31035083532333374, 0.2740193009376526, 0.9818419814109802 ], [ 0.31035083532333374, 0.7259806990623474, 0.01815802976489067 ], [ 0.6896491646766663, 0.7259806990623474, 0.4818419814109802 ], [ 0, 0.15806430578231812, 0.25 ], [ 0, 0.8419356942176819, 0.75 ], [ 0.5079686641693115, 0.5, 0.5 ], [ 0.4920313358306885, 0.5, 0 ], [ 0.18964916467666626, 0.7740193009376526, 0.5181580185890198 ], [ 0.8103508353233337, 0.7740193009376526, 0.9818419814109802 ], [ 0.8103508353233337, 0.22598068416118622, 0.01815802976489067 ], [ 0.18964916467666626, 0.22598068416118622, 0.4818419814109802 ], [ 0.5034217834472656, 0.6575414538383484, 0.433318167924881 ], [ 0.4965782165527344, 0.6575414538383484, 0.06668181717395782 ], [ 0.4965782165527344, 0.3424585163593292, 0.9333181977272034 ], [ 0.5034217834472656, 0.3424585163593292, 0.5666818022727966 ], [ 0.003421769943088293, 0.15754146873950958, 0.433318167924881 ], [ 0.9965782165527344, 0.15754146873950958, 0.06668181717395782 ], [ 0.9965782165527344, 0.8424585461616516, 0.9333181977272034 ], [ 0.003421769943088293, 0.8424585461616516, 0.5666818022727966 ] ]
{ "a": 4.321211338043213, "b": 7.1298017501831055, "c": 6.579249858856201, "alpha": 90, "beta": 90, "gamma": 90 }
20
H2O
general_inorganic
false
null
5.3583
0.049448
-1.230555
false
[ "oxide" ]
null
mp-2750490
[ "Fe", "Re" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
40
2
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{ "a": 8.883851051330566, "b": 9.316186904907227, "c": 6.472315788269043, "alpha": 90, "beta": 90, "gamma": 90 }
20
Fe2Re3
hard_negative
false
null
0
0.011847
0.002726
true
[ "metallic" ]
null
mp-29774
[ "Ge", "Ho" ]
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148
2
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{ "a": 5.74162483215332, "b": 13.75590991973877, "c": 40.29495620727539, "alpha": 90, "beta": 90, "gamma": 90 }
20
Ho14Ge23
hard_negative
false
null
0
0.002556
-0.691587
true
[ "metallic" ]
null
mp-29778
[ "Ge", "Nd" ]
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44
2
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{ "a": 6.031400203704834, "b": 13.959107398986816, "c": 12.063750267028809, "alpha": 90, "beta": 90, "gamma": 90 }
20
Nd4Ge7
hard_negative
false
null
0
0.004485
-0.793063
true
[ "metallic" ]
null
mp-30795
[ "Na", "Tl" ]
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48
2
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{ "a": 8.863759994506836, "b": 13.87532901763916, "c": 11.548324584960938, "alpha": 90, "beta": 90, "gamma": 90 }
20
Na2Tl
hard_negative
false
null
0
0
-0.137885
true
[ "metallic" ]
null
mp-31430
[ "Na", "In" ]
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48
2
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{ "a": 8.799078941345215, "b": 13.723320960998535, "c": 11.604540824890137, "alpha": 90, "beta": 90, "gamma": 90 }
20
Na2In
hard_negative
false
null
0
0
-0.175832
true
[ "metallic" ]
null
mp-557118
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
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{ "a": 8.008636474609375, "b": 8.671189308166504, "c": 4.72569465637207, "alpha": 90, "beta": 90, "gamma": 90 }
20
SiO2
general_inorganic
false
null
5.4995
0.019075
-3.253756
false
[ "oxide", "silicate" ]
null
mp-568328
[ "P", "Fe" ]
[ 26, 26, 26, 26, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
20
2
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{ "a": 4.980631351470947, "b": 10.191694259643555, "c": 5.522094249725342, "alpha": 90, "beta": 90, "gamma": 90 }
20
FeP4
general_inorganic
false
null
0.8293
0.028199
-0.341843
false
null
null
mp-568347
[ "Se", "Nb" ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
24
2
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{ "a": 3.502798557281494, "b": 6.061343669891357, "c": 38.649105072021484, "alpha": 90, "beta": 90, "gamma": 90 }
20
NbSe2
hard_negative
false
null
0
0.009554
-0.97389
true
[ "metallic" ]
null
mp-600049
[ "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, 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 ]
96
2
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20
SiO2
general_inorganic
false
null
5.8276
0.036158
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false
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null
mp-867190
[ "Ge", "Pr" ]
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44
2
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20
Pr4Ge7
hard_negative
false
null
0
0.003975
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true
[ "metallic" ]
null
mp-1080771
[ "Na", "Cl" ]
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8
2
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200
NaCl7
general_inorganic
false
null
0.4348
0.28735
-0.222251
false
[ "halide" ]
null
mp-1196981
[ "Sc", "Pt" ]
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140
2
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{ "a": 14.501739501953125, "b": 14.501739501953125, "c": 14.501739501953125, "alpha": 90, "beta": 90, "gamma": 90 }
200
Sc57Pt13
general_inorganic
false
null
0.1028
0
-0.568744
false
null
null
mp-1201561
[ "Sc", "Ir" ]
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140
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{ "a": 14.407816886901855, "b": 14.407816886901855, "c": 14.407816886901855, "alpha": 90, "beta": 90, "gamma": 90 }
200
Sc57Ir13
hard_negative
false
null
0.0199
0.00155
-0.49175
false
null
null
mp-1203422
[ "Na", "Cd" ]
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39
2
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{ "a": 9.621641159057617, "b": 9.621641159057617, "c": 9.621641159057617, "alpha": 90, "beta": 90, "gamma": 90 }
200
Na2Cd11
hard_negative
false
null
0
0.00388
-0.034538
true
[ "metallic" ]
null
mp-1210377
[ "Sc", "Ru" ]
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140
2
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{ "a": 14.413448333740234, "b": 14.413448333740234, "c": 14.413448333740234, "alpha": 90, "beta": 90, "gamma": 90 }
200
Sc57Ru13
hard_negative
false
null
0.0208
0
-0.286477
false
null
null
mp-1219936
[ "O", "Pd" ]
[ 46, 46, 46, 46, 46, 46, 46, 8, 8, 8, 8, 8, 8, 8, 8 ]
15
2
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{ "a": 5.756102085113525, "b": 5.756102085113525, "c": 5.756102085113525, "alpha": 90, "beta": 90, "gamma": 90 }
200
Pd7O8
hard_negative
false
null
0
0.056279
-0.721087
true
[ "oxide", "metallic" ]
null
mp-28905
[ "C", "Sr" ]
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126
2
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{ "a": 11.20754623413086, "b": 11.20754623413086, "c": 11.20754623413086, "alpha": 90, "beta": 90, "gamma": 90 }
200
SrC20
general_inorganic
false
null
0.3118
0.283645
0.258137
false
null
null
mp-30526
[ "Al", "Mn" ]
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138
2
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{ "a": 12.712676048278809, "b": 12.712676048278809, "c": 12.712676048278809, "alpha": 90, "beta": 90, "gamma": 90 }
200
Mn4Al19
hard_negative
false
null
0
0.01386
-0.185747
true
[ "metallic" ]
null
mp-30702
[ "Sc", "Fe" ]
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140
2
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{ "a": 14.357561111450195, "b": 14.357561111450195, "c": 14.357561111450195, "alpha": 90, "beta": 90, "gamma": 90 }
200
Sc29Fe6
hard_negative
false
null
0
0.028911
-0.041532
true
[ "metallic" ]
null
mp-30784
[ "Mg", "Zn" ]
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39
2
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{ "a": 8.41170597076416, "b": 8.41170597076416, "c": 8.41170597076416, "alpha": 90, "beta": 90, "gamma": 90 }
200
Mg2Zn11
hard_negative
false
null
0
0
-0.062449
true
[ "metallic" ]
null
mp-30863
[ "Sc", "Rh" ]
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140
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{ "a": 14.442888259887695, "b": 14.442888259887695, "c": 14.442888259887695, "alpha": 90, "beta": 90, "gamma": 90 }
200
Sc57Rh13
hard_negative
false
null
0.0038
0
-0.420359
false
null
null
mp-640333
[ "K", "Tl" ]
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0.590781569480896, 0.6513097882270813, 0.5 ], [ 0.15101684629917145, 0.9078162312507629, 0 ], [ 0.6513097882270813, 0.5, 0.409218430519104 ], [ 0.5, 0.409218430519104, 0.6513097882270813 ], [ 0.590781569480896, 0.3486902415752411, 0.5 ], [ 0.3308127820491791, 0.6657556891441345, 0.9084262251853943 ] ]
{ "a": 17.779577255249023, "b": 17.779577255249023, "c": 17.779577255249023, "alpha": 90, "beta": 90, "gamma": 90 }
200
K49Tl108
hard_negative
false
null
0.0499
0
-0.105259
false
null
null
mp-28880
[ "Br", "W" ]
[ 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
80
2
[ [ 0.8763260245323181, 0.7236539721488953, 0.785194993019104 ], [ 0.785194993019104, 0.8763260245323181, 0.7236539721488953 ], [ 0.7236539721488953, 0.785194993019104, 0.8763260245323181 ], [ 0.27634599804878235, 0.214805006980896, 0.8763260245323181 ], [ 0.785194993019104, 0.12367399781942368, 0.27634599804878235 ], [ 0.27634599804878235, 0.785194993019104, 0.12367399781942368 ], [ 0.214805006980896, 0.12367399781942368, 0.7236539721488953 ], [ 0.214805006980896, 0.8763260245323181, 0.27634599804878235 ], [ 0.7236539721488953, 0.214805006980896, 0.12367399781942368 ], [ 0.8763260245323181, 0.27634599804878235, 0.214805006980896 ], [ 0.12367399781942368, 0.7236539721488953, 0.214805006980896 ], [ 0.12367399781942368, 0.27634599804878235, 0.785194993019104 ], [ 0.6236739754676819, 0.7763460278511047, 0.714805006980896 ], [ 0.714805006980896, 0.6236739754676819, 0.7763460278511047 ], [ 0.7763460278511047, 0.714805006980896, 0.6236739754676819 ], [ 0.22365400195121765, 0.285194993019104, 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0.9538329839706421 ], [ 0.16836899518966675, 0.9538329839706421, 0.688746988773346 ], [ 0.16836899518966675, 0.046167001128196716, 0.31125301122665405 ], [ 0.688746988773346, 0.16836899518966675, 0.9538329839706421 ], [ 0.046167001128196716, 0.31125301122665405, 0.16836899518966675 ], [ 0.9538329839706421, 0.688746988773346, 0.16836899518966675 ], [ 0.9538329839706421, 0.31125301122665405, 0.8316310048103333 ], [ 0.4538330137729645, 0.811253011226654, 0.6683689951896667 ], [ 0.6683689951896667, 0.4538330137729645, 0.811253011226654 ], [ 0.811253011226654, 0.6683689951896667, 0.4538330137729645 ], [ 0.18874700367450714, 0.33163100481033325, 0.4538330137729645 ], [ 0.6683689951896667, 0.5461670160293579, 0.18874700367450714 ], [ 0.18874700367450714, 0.6683689951896667, 0.5461670160293579 ], [ 0.33163100481033325, 0.5461670160293579, 0.811253011226654 ], [ 0.33163100481033325, 0.4538330137729645, 0.18874700367450714 ], [ 0.811253011226654, 0.33163100481033325, 0.5461670160293579 ], [ 0.4538330137729645, 0.18874700367450714, 0.33163100481033325 ], [ 0.5461670160293579, 0.811253011226654, 0.33163100481033325 ], [ 0.5461670160293579, 0.18874700367450714, 0.6683689951896667 ] ]
{ "a": 14.182889938354492, "b": 14.182889938354492, "c": 14.182889938354492, "alpha": 90, "beta": 90, "gamma": 90 }
201
W3Br7
hard_negative
false
null
0
0.040969
-0.822904
true
[ "halide", "metallic" ]
null
mp-1001011
[ "O", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 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
[ [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0, 0.2440820038318634, 0.7443029880523682 ], [ 0.2559179961681366, 0.7556970119476318, 0.5 ], [ 0, 0.2440820038318634, 0.25569701194763184 ], [ 0.7556970119476318, 0.5, 0.2559179961681366 ], [ 0.2559179961681366, 0.24430300295352936, 0.5 ], [ 0.25569701194763184, 0, 0.2440820038318634 ], [ 0.24430300295352936, 0.5, 0.2559179961681366 ], [ 0.2440820038318634, 0.25569701194763184, 0 ], [ 0.7443029880523682, 0, 0.2440820038318634 ], [ 0.5, 0.2559179961681366, 0.24430300295352936 ], [ 0.2440820038318634, 0.7443029880523682, 0 ], [ 0.5, 0.2559179961681366, 0.7556970119476318 ], [ 0.5, 0.744081974029541, 0.24430300295352936 ], [ 0.755918025970459, 0.25569701194763184, 0 ], [ 0.5, 0.744081974029541, 0.7556970119476318 ], [ 0.25569701194763184, 0, 0.755918025970459 ], [ 0.755918025970459, 0.7443029880523682, 0 ], [ 0.7556970119476318, 0.5, 0.744081974029541 ], [ 0.7443029880523682, 0, 0.755918025970459 ], [ 0.744081974029541, 0.7556970119476318, 0.5 ], [ 0.24430300295352936, 0.5, 0.744081974029541 ], [ 0, 0.755918025970459, 0.7443029880523682 ], [ 0.744081974029541, 0.24430300295352936, 0.5 ], [ 0, 0.755918025970459, 0.25569701194763184 ] ]
{ "a": 7.909753799438477, "b": 7.909753799438477, "c": 7.909753799438477, "alpha": 90, "beta": 90, "gamma": 90 }
204
TaO3
hard_negative
false
null
0
0.149492
-2.778751
true
[ "oxide", "metallic" ]
null
mp-1021498
[ "P", "Pd" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 46, 46, 46, 46, 46, 46, 46, 46 ]
32
2
[ [ 0.13567499816417694, 0.365105003118515, 0.5 ], [ 0.36432498693466187, 0.13489499688148499, 0 ], [ 0.6356750130653381, 0.13489499688148499, 0 ], [ 0.8643249869346619, 0.365105003118515, 0.5 ], [ 0.365105003118515, 0.5, 0.13567499816417694 ], [ 0.13489499688148499, 0, 0.36432498693466187 ], [ 0.13489499688148499, 0, 0.6356750130653381 ], [ 0.365105003118515, 0.5, 0.8643249869346619 ], [ 0.5, 0.13567499816417694, 0.365105003118515 ], [ 0, 0.36432498693466187, 0.13489499688148499 ], [ 0, 0.6356750130653381, 0.13489499688148499 ], [ 0.5, 0.8643249869346619, 0.365105003118515 ], [ 0.6356750130653381, 0.8651049733161926, 0 ], [ 0.8643249869346619, 0.6348950266838074, 0.5 ], [ 0.13567499816417694, 0.6348950266838074, 0.5 ], [ 0.36432498693466187, 0.8651049733161926, 0 ], [ 0.8651049733161926, 0, 0.6356750130653381 ], [ 0.6348950266838074, 0.5, 0.8643249869346619 ], [ 0.6348950266838074, 0.5, 0.13567499816417694 ], [ 0.8651049733161926, 0, 0.36432498693466187 ], [ 0, 0.6356750130653381, 0.8651049733161926 ], [ 0.5, 0.8643249869346619, 0.6348950266838074 ], [ 0.5, 0.13567499816417694, 0.6348950266838074 ], [ 0, 0.36432498693466187, 0.8651049733161926 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ] ]
{ "a": 8.222512245178223, "b": 8.222512245178223, "c": 8.222512245178223, "alpha": 90, "beta": 90, "gamma": 90 }
204
P3Pd
hard_negative
false
null
0
0.058845
-0.26234
true
[ "metallic" ]
null
mp-1021512
[ "O", "Lu" ]
[ 71, 71, 71, 71, 71, 71, 71, 71, 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
[ [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.18310700356960297, 0.4007819890975952, 0.5 ], [ 0.3168930113315582, 0.09921800345182419, 0 ], [ 0.6831070184707642, 0.09921800345182419, 0 ], [ 0.8168929815292358, 0.4007819890975952, 0.5 ], [ 0.4007819890975952, 0.5, 0.18310700356960297 ], [ 0.09921800345182419, 0, 0.3168930113315582 ], [ 0.09921800345182419, 0, 0.6831070184707642 ], [ 0.4007819890975952, 0.5, 0.8168929815292358 ], [ 0.5, 0.18310700356960297, 0.4007819890975952 ], [ 0, 0.3168930113315582, 0.09921800345182419 ], [ 0, 0.6831070184707642, 0.09921800345182419 ], [ 0.5, 0.8168929815292358, 0.4007819890975952 ], [ 0.6831070184707642, 0.9007819890975952, 0 ], [ 0.8168929815292358, 0.5992180109024048, 0.5 ], [ 0.18310700356960297, 0.5992180109024048, 0.5 ], [ 0.3168930113315582, 0.9007819890975952, 0 ], [ 0.9007819890975952, 0, 0.6831070184707642 ], [ 0.5992180109024048, 0.5, 0.8168929815292358 ], [ 0.5992180109024048, 0.5, 0.18310700356960297 ], [ 0.9007819890975952, 0, 0.3168930113315582 ], [ 0, 0.6831070184707642, 0.9007819890975952 ], [ 0.5, 0.8168929815292358, 0.5992180109024048 ], [ 0.5, 0.18310700356960297, 0.5992180109024048 ], [ 0, 0.3168930113315582, 0.9007819890975952 ] ]
{ "a": 7.4533162117004395, "b": 7.4533162117004395, "c": 7.4533162117004395, "alpha": 90, "beta": 90, "gamma": 90 }
204
LuO3
general_inorganic
false
null
1.4363
0.644583
-1.932781
false
[ "oxide" ]
null
mp-1104165
[ "Al", "Mn" ]
[ 25, 25, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.3148218095302582, 0.5, 0.8048838376998901 ], [ 0.18517819046974182, 0, 0.6951161623001099 ], [ 0.3148218095302582, 0.5, 0.19511616230010986 ], [ 0.18517819046974182, 0, 0.30488383769989014 ], [ 0.5, 0.8048838376998901, 0.3148218095302582 ], [ 0, 0.6951161623001099, 0.18517819046974182 ], [ 0.5, 0.19511616230010986, 0.3148218095302582 ], [ 0, 0.30488383769989014, 0.18517819046974182 ], [ 0.8048838376998901, 0.3148218095302582, 0.5 ], [ 0.6951161623001099, 0.18517819046974182, 0 ], [ 0.19511616230010986, 0.3148218095302582, 0.5 ], [ 0.30488383769989014, 0.18517819046974182, 0 ], [ 0.8148217797279358, 0, 0.30488383769989014 ], [ 0.6851782202720642, 0.5, 0.19511616230010986 ], [ 0.8148217797279358, 0, 0.6951161623001099 ], [ 0.6851782202720642, 0.5, 0.8048838376998901 ], [ 0, 0.30488383769989014, 0.8148217797279358 ], [ 0.5, 0.19511616230010986, 0.6851782202720642 ], [ 0, 0.6951161623001099, 0.8148217797279358 ], [ 0.5, 0.8048838376998901, 0.6851782202720642 ], [ 0.30488383769989014, 0.8148217797279358, 0 ], [ 0.19511616230010986, 0.6851782202720642, 0.5 ], [ 0.6951161623001099, 0.8148217797279358, 0 ], [ 0.8048838376998901, 0.6851782202720642, 0.5 ] ]
{ "a": 7.404165267944336, "b": 7.404165267944336, "c": 7.404165267944336, "alpha": 90, "beta": 90, "gamma": 90 }
204
MnAl12
hard_negative
false
null
0
0
-0.098836
true
[ "metallic" ]
null
mp-1106023
[ "Ni", "Sb" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
32
2
[ [ 0.25, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.6630537509918213, 0, 0.15872856974601746 ], [ 0.8369462490081787, 0.5, 0.34127143025398254 ], [ 0.16305378079414368, 0.5, 0.34127143025398254 ], [ 0.3369462192058563, 0, 0.15872856974601746 ], [ 0, 0.15872856974601746, 0.6630537509918213 ], [ 0.5, 0.34127143025398254, 0.8369462490081787 ], [ 0.5, 0.34127143025398254, 0.16305378079414368 ], [ 0, 0.15872856974601746, 0.3369462192058563 ], [ 0.15872856974601746, 0.6630537509918213, 0 ], [ 0.34127143025398254, 0.8369462490081787, 0.5 ], [ 0.34127143025398254, 0.16305378079414368, 0.5 ], [ 0.15872856974601746, 0.3369462192058563, 0 ], [ 0.16305378079414368, 0.5, 0.6587285995483398 ], [ 0.3369462192058563, 0, 0.8412714004516602 ], [ 0.6630537509918213, 0, 0.8412714004516602 ], [ 0.8369462490081787, 0.5, 0.6587285995483398 ], [ 0.5, 0.6587285995483398, 0.16305378079414368 ], [ 0, 0.8412714004516602, 0.3369462192058563 ], [ 0, 0.8412714004516602, 0.6630537509918213 ], [ 0.5, 0.6587285995483398, 0.8369462490081787 ], [ 0.6587285995483398, 0.16305378079414368, 0.5 ], [ 0.8412714004516602, 0.3369462192058563, 0 ], [ 0.8412714004516602, 0.6630537509918213, 0 ], [ 0.6587285995483398, 0.8369462490081787, 0.5 ] ]
{ "a": 9.185460090637207, "b": 9.185460090637207, "c": 9.185460090637207, "alpha": 90, "beta": 90, "gamma": 90 }
204
NiSb3
hard_negative
false
null
0
0.015611
-0.125699
true
[ "metallic" ]
null
mp-11227
[ "Al", "W" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 74, 74 ]
26
2
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{ "a": 7.530932903289795, "b": 7.530932903289795, "c": 7.530932903289795, "alpha": 90, "beta": 90, "gamma": 90 }
204
Al12W
hard_negative
false
null
0
0.015204
-0.072104
true
[ "metallic" ]
null
mp-1179774
[ "Rb", "Pd" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 46, 46, 46, 46, 46, 46, 46, 46 ]
32
2
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{ "a": 11.980917930603027, "b": 11.980917930603027, "c": 11.980917930603027, "alpha": 90, "beta": 90, "gamma": 90 }
204
Rb3Pd
hard_negative
false
null
0
0.192676
0.192676
true
[ "metallic" ]
null
mp-1179977
[ "O", "Nb" ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 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
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{ "a": 7.950041770935059, "b": 7.950041770935059, "c": 7.950041770935059, "alpha": 90, "beta": 90, "gamma": 90 }
204
NbO3
hard_negative
false
null
0
0.195525
-2.459405
true
[ "oxide", "metallic" ]
null
mp-1181293
[ "O", "Ga" ]
[ 31, 31, 31, 31, 31, 31, 31, 31, 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
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{ "a": 7.0347161293029785, "b": 7.0347161293029785, "c": 7.0347161293029785, "alpha": 90, "beta": 90, "gamma": 90 }
204
GaO3
hard_negative
false
null
0
0.613522
-0.804601
true
[ "oxide", "metallic" ]
null
mp-1182736
[ "C", "Eu" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
132
2
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{ "a": 12.542196273803711, "b": 12.542196273803711, "c": 12.542196273803711, "alpha": 90, "beta": 90, "gamma": 90 }
204
EuC10
general_inorganic
false
null
0.1966
0.673173
0.601546
false
null
null
mp-1189239
[ "N", "Pd" ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 7, 7, 7, 7, 7, 7, 7, 7 ]
32
2
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{ "a": 7.819739818572998, "b": 7.819739818572998, "c": 7.819739818572998, "alpha": 90, "beta": 90, "gamma": 90 }
204
Pd3N
hard_negative
false
null
0
0.289664
0.289664
true
[ "metallic" ]
null
mp-1199166
[ "Be", "Os" ]
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160
2
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{ "a": 11.277239799499512, "b": 11.277239799499512, "c": 11.277239799499512, "alpha": 90, "beta": 90, "gamma": 90 }
204
Be17Os3
hard_negative
false
null
0
0
-0.272509
true
[ "metallic" ]
null
mp-1211954
[ "N", "Ir" ]
[ 77, 77, 77, 77, 77, 77, 77, 77, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
32
2
[ [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.19265499711036682, 0.40859898924827576, 0.5 ], [ 0.3073450028896332, 0.09140100330114365, 0 ], [ 0.6926550269126892, 0.09140100330114365, 0 ], [ 0.8073449730873108, 0.40859898924827576, 0.5 ], [ 0.40859898924827576, 0.5, 0.19265499711036682 ], [ 0.09140100330114365, 0, 0.3073450028896332 ], [ 0.09140100330114365, 0, 0.6926550269126892 ], [ 0.40859898924827576, 0.5, 0.8073449730873108 ], [ 0.5, 0.19265499711036682, 0.40859898924827576 ], [ 0, 0.3073450028896332, 0.09140100330114365 ], [ 0.5, 0.8073449730873108, 0.40859898924827576 ], [ 0, 0.6926550269126892, 0.09140100330114365 ], [ 0.6926550269126892, 0.9085990190505981, 0 ], [ 0.8073449730873108, 0.5914009809494019, 0.5 ], [ 0.19265499711036682, 0.5914009809494019, 0.5 ], [ 0.3073450028896332, 0.9085990190505981, 0 ], [ 0.9085990190505981, 0, 0.6926550269126892 ], [ 0.5914009809494019, 0.5, 0.8073449730873108 ], [ 0.5914009809494019, 0.5, 0.19265499711036682 ], [ 0.9085990190505981, 0, 0.3073450028896332 ], [ 0, 0.6926550269126892, 0.9085990190505981 ], [ 0.5, 0.8073449730873108, 0.5914009809494019 ], [ 0, 0.3073450028896332, 0.9085990190505981 ], [ 0.5, 0.19265499711036682, 0.5914009809494019 ] ]
{ "a": 6.866757869720459, "b": 6.866757869720459, "c": 6.866757869720459, "alpha": 90, "beta": 90, "gamma": 90 }
204
IrN3
hard_negative
false
null
0
0.080325
0.080325
true
[ "metallic" ]
null
mp-1237229
[ "O", "Re" ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 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
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{ "a": 7.5509419441223145, "b": 7.5509419441223145, "c": 7.5509419441223145, "alpha": 90, "beta": 90, "gamma": 90 }
204
ReO3
hard_negative
false
null
0
0.005714
-2.128775
true
[ "oxide", "metallic" ]
null
mp-1239
[ "Sb", "Ir" ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 77, 77, 77, 77, 77, 77, 77, 77 ]
32
2
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{ "a": 9.326913833618164, "b": 9.326913833618164, "c": 9.326913833618164, "alpha": 90, "beta": 90, "gamma": 90 }
204
Sb3Ir
hard_negative
false
null
0.0537
0
-0.415732
false
null
null
mp-1317
[ "Co", "Sb" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
32
2
[ [ 0.25, 0.25, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.33385223150253296, 0, 0.8412613272666931 ], [ 0.6587386727333069, 0.16614775359630585, 0.5 ], [ 0.5, 0.3412612974643707, 0.16614775359630585 ], [ 0.8412613272666931, 0.666147768497467, 0 ], [ 0, 0.15873868763446808, 0.33385223150253296 ], [ 0.8412613272666931, 0.33385223150253296, 0 ], [ 0.5, 0.3412612974643707, 0.833852231502533 ], [ 0, 0.15873868763446808, 0.666147768497467 ], [ 0.6587386727333069, 0.833852231502533, 0.5 ], [ 0.666147768497467, 0, 0.8412613272666931 ], [ 0.833852231502533, 0.5, 0.6587386727333069 ], [ 0.16614775359630585, 0.5, 0.6587386727333069 ], [ 0.833852231502533, 0.5, 0.3412612974643707 ], [ 0.15873868763446808, 0.666147768497467, 0 ], [ 0, 0.8412613272666931, 0.666147768497467 ], [ 0.3412612974643707, 0.16614775359630585, 0.5 ], [ 0.5, 0.6587386727333069, 0.833852231502533 ], [ 0.3412612974643707, 0.833852231502533, 0.5 ], [ 0, 0.8412613272666931, 0.33385223150253296 ], [ 0.5, 0.6587386727333069, 0.16614775359630585 ], [ 0.15873868763446808, 0.33385223150253296, 0 ], [ 0.16614775359630585, 0.5, 0.3412612974643707 ], [ 0.33385223150253296, 0, 0.15873868763446808 ], [ 0.666147768497467, 0, 0.15873868763446808 ] ]
{ "a": 9.053190231323242, "b": 9.053190231323242, "c": 9.053190231323242, "alpha": 90, "beta": 90, "gamma": 90 }
204
CoSb3
general_inorganic
false
null
0.1633
0
-0.147884
false
null
null
mp-1357
[ "P", "Rh" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 45, 45, 45, 45, 45, 45, 45, 45 ]
32
2
[ [ 0.3552494943141937, 0.13924288749694824, 0 ], [ 0.13924288749694824, 0, 0.6447505354881287 ], [ 0.5, 0.8552494645118713, 0.36075711250305176 ], [ 0.36075711250305176, 0.5, 0.14475050568580627 ], [ 0, 0.6447505354881287, 0.13924288749694824 ], [ 0.36075711250305176, 0.5, 0.8552494645118713 ], [ 0.5, 0.14475050568580627, 0.36075711250305176 ], [ 0, 0.3552494943141937, 0.13924288749694824 ], [ 0.13924288749694824, 0, 0.3552494943141937 ], [ 0.6447505354881287, 0.13924288749694824, 0 ], [ 0.8552494645118713, 0.36075711250305176, 0.5 ], [ 0.14475050568580627, 0.36075711250305176, 0.5 ], [ 0.8552494645118713, 0.6392428874969482, 0.5 ], [ 0.6392428874969482, 0.5, 0.14475050568580627 ], [ 0, 0.3552494943141937, 0.8607571125030518 ], [ 0.8607571125030518, 0, 0.6447505354881287 ], [ 0.5, 0.14475050568580627, 0.6392428874969482 ], [ 0.8607571125030518, 0, 0.3552494943141937 ], [ 0, 0.6447505354881287, 0.8607571125030518 ], [ 0.5, 0.8552494645118713, 0.6392428874969482 ], [ 0.6392428874969482, 0.5, 0.8552494645118713 ], [ 0.14475050568580627, 0.6392428874969482, 0.5 ], [ 0.3552494943141937, 0.8607571125030518, 0 ], [ 0.6447505354881287, 0.8607571125030518, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ] ]
{ "a": 8.019548416137695, "b": 8.019548416137695, "c": 8.019548416137695, "alpha": 90, "beta": 90, "gamma": 90 }
204
P3Rh
hard_negative
false
null
0
0
-0.652406
true
[ "metallic" ]
null
mp-13853
[ "P", "Ir" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 77, 77, 77, 77, 77, 77, 77, 77 ]
32
2
[ [ 0.6454542279243469, 0, 0.13883599638938904 ], [ 0.35454580187797546, 0, 0.13883599638938904 ], [ 0.14545421302318573, 0.5, 0.36116400361061096 ], [ 0.13883599638938904, 0.35454580187797546, 0 ], [ 0.8545457720756531, 0.5, 0.36116400361061096 ], [ 0.13883599638938904, 0.6454542279243469, 0 ], [ 0.5, 0.36116400361061096, 0.14545421302318573 ], [ 0.36116400361061096, 0.14545421302318573, 0.5 ], [ 0, 0.13883599638938904, 0.35454580187797546 ], [ 0.36116400361061096, 0.8545457720756531, 0.5 ], [ 0.5, 0.36116400361061096, 0.8545457720756531 ], [ 0, 0.13883599638938904, 0.6454542279243469 ], [ 0.14545421302318573, 0.5, 0.6388360261917114 ], [ 0.8545457720756531, 0.5, 0.6388360261917114 ], [ 0.6454542279243469, 0, 0.8611639738082886 ], [ 0.6388360261917114, 0.8545457720756531, 0.5 ], [ 0.35454580187797546, 0, 0.8611639738082886 ], [ 0.6388360261917114, 0.14545421302318573, 0.5 ], [ 0, 0.8611639738082886, 0.6454542279243469 ], [ 0.8611639738082886, 0.6454542279243469, 0 ], [ 0.5, 0.6388360261917114, 0.8545457720756531 ], [ 0.8611639738082886, 0.35454580187797546, 0 ], [ 0, 0.8611639738082886, 0.35454580187797546 ], [ 0.5, 0.6388360261917114, 0.14545421302318573 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ] ]
{ "a": 8.04367446899414, "b": 8.04367446899414, "c": 8.04367446899414, "alpha": 90, "beta": 90, "gamma": 90 }
204
P3Ir
hard_negative
false
null
0.0849
0
-0.733285
false
null
null
mp-1648
[ "Al", "Re" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 75, 75 ]
26
2
[ [ 0.6875463724136353, 0.8080389499664307, 0.5 ], [ 0.8080389499664307, 0.5, 0.31245362758636475 ], [ 0.5, 0.6875463724136353, 0.19196103513240814 ], [ 0.19196103513240814, 0.5, 0.31245362758636475 ], [ 0, 0.8124536275863647, 0.30803894996643066 ], [ 0.6919610500335693, 0, 0.18754635751247406 ], [ 0, 0.8124536275863647, 0.6919610500335693 ], [ 0.5, 0.6875463724136353, 0.8080389499664307 ], [ 0.30803894996643066, 0, 0.18754635751247406 ], [ 0.8124536275863647, 0.30803894996643066, 0 ], [ 0.6875463724136353, 0.19196103513240814, 0.5 ], [ 0.8124536275863647, 0.6919610500335693, 0 ], [ 0.18754635751247406, 0.30803894996643066, 0 ], [ 0.30803894996643066, 0, 0.8124536275863647 ], [ 0, 0.18754635751247406, 0.6919610500335693 ], [ 0.6919610500335693, 0, 0.8124536275863647 ], [ 0.5, 0.31245362758636475, 0.8080389499664307 ], [ 0.19196103513240814, 0.5, 0.6875463724136353 ], [ 0.5, 0.31245362758636475, 0.19196103513240814 ], [ 0, 0.18754635751247406, 0.30803894996643066 ], [ 0.8080389499664307, 0.5, 0.6875463724136353 ], [ 0.31245362758636475, 0.8080389499664307, 0.5 ], [ 0.18754635751247406, 0.6919610500335693, 0 ], [ 0.31245362758636475, 0.19196103513240814, 0.5 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 7.477729797363281, "b": 7.477729797363281, "c": 7.477729797363281, "alpha": 90, "beta": 90, "gamma": 90 }
204
Al12Re
hard_negative
false
null
0
0
-0.151873
true
[ "metallic" ]
null