material_id stringlengths 6 42 | formula stringlengths 2 23 ⌀ | formula_refined stringlengths 2 23 ⌀ | spacegroup stringclasses 137
values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_2859886_Cs2Os1O5 | Cs2 Os1 O5 | Cs4 Os2 O10 | Cm | 8 | 0.003301 | 2025-12-16 03:14:35 | 1,064 | 2.239773 | 2.363876 | 2.274577 | 0.124103 | 0.089299 | 0.034804 | 0.124103 | -48.43014 | 0.016832 | 0.020263 | 0.017388 | -48.544659 | 0.008166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.065902354764499, -0.0351574471003861, -0.1339170644930693], [-0.0415809927021277, 5.507458139981735, -3.1634588283899623], [-0.0261351128439113, -0.0585729700880098, 6.274244864043329]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.116926353452854, -0.05179190259925493, -0.1753469221622876], [-0.03413654909317255, 5.514625187202768, -3.1616154471397344], [-0.07543828786183736, -0.02065635908912092, 6.337455714763424]], "pbc": [true, true, true],... | 0.018161 | 0.020263 | [
-0.014857344274078949,
-0.027600347716426818,
-0.03529229582678618,
-0.09701179362824819,
-0.06992105679031402,
0.024325001308121808,
-0.0790138117451751,
0.0839461810275923,
-0.040852366511826804,
0.08555565059498874,
-0.012363557042225673,
-0.1106557458580571,
-0.04961258712714965,
-0.10... | [
-0.014274746596344149,
-0.027496164231840692,
-0.03536938345374295,
-0.09594111944823175,
-0.07183930268169361,
0.02644978975720819,
-0.08099540920926314,
0.08286909594114308,
-0.040524596229700324,
0.08637221421249064,
-0.012331655744959067,
-0.1101006709285403,
-0.05100049121929458,
-0.1... | 6 | 6 | 0.692754 | 0.119355 | 0.692057 | 0.115723 | mattergen | mattergen_base |
mtgn_3310861_Sr2Mn2P2H2 | Sr2 Mn2 P2 H2 | Sr2 Mn2 P2 H2 | P4/nmm | 129 | null | 2025-12-16 06:51:52 | 1,064 | 3.773445 | 3.773762 | 3.401377 | 0.000317 | 0.372385 | 0.372068 | 0.372385 | -44.26209 | 1.789717 | 1.79019 | 0.776509 | -44.66206 | 0.011077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8028157741837343, 0.0053251374910243, -0.0013316856276629], [-0.0058195250179138, 3.802444575472722, 0.0001750894679707], [0.0031336491529277, -0.0006833625061232, 8.777125405318387]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.845605912040579, 0.0050270633855465175, -0.0013486177295772516], [-0.006242913279946165, 3.8452195952157497, 0.0003008510061928217], [0.003190148930827808, -0.00040992337388028147, 8.953293995534255]], "pbc": [true, t... | 1.452139 | 1.79019 | [
-0.11177693361103656,
-0.05339663174357444,
0.07782882531781031,
-0.048550079639340826,
0.031241467532507998,
-0.02859931353210664,
0.06615940392840308,
-0.06253655411726092,
0.08045525163996257,
0.06261861141340787,
0.06035540398377481,
-0.15031280580684467,
0.17020716451560466,
0.0498569... | [
-0.11519897190089977,
-0.058207196088317,
0.08265926214194978,
-0.04937659790670281,
0.03493231809543271,
-0.026941503984694887,
0.0686914693856582,
-0.06745314201923103,
0.08125932436386957,
0.06495138506176654,
0.06232187905010878,
-0.1477238245856389,
0.1730015783801615,
0.0475399076265... | 6 | 6 | 0.237516 | 0.766963 | 0.2404 | 0.827415 | mattergen | mattergen_base |
mtgn_2863977_Hg1Sb1Pd6 | Hg1 Sb1 Pd6 | Hg1 Sb1 Pd6 | P4/mmm | 123 | 0.00001 | 2025-12-16 02:49:55 | 1,064 | 4.498153 | 4.49076 | 5.38515 | 0.007392 | 0.89439 | 0.886997 | 0.89439 | -37.72364 | 4.162208 | 4.168181 | 5.440647 | -37.759933 | 0.00197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.000921461599489, -0.0019654375821617, -0.0034861807684619], [0.0019263778563993, 3.999580701161501, -0.0024805673808001], [0.006840091614279, 0.0073721349019322, 7.973926113761386]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.078965085009901, -0.001710130778707599, -0.003870764424134843], [0.0022583136569523455, 4.080138278694945, -0.003530271584536066], [0.006257136203932743, 0.005464572784550441, 8.032349191495225]], "pbc": [true, true, ... | 4.590345 | 5.440647 | [
0.15238371970557563,
0.03288017196302742,
-0.00726398713349664,
0.06483446775760565,
0.12673395625952558,
0.004891925616628218,
0.03351327994120049,
-0.09470308383700875,
0.15015860144389184,
0.001497361653673892,
-0.009449750372891294,
-0.07738548162503639,
-0.03503420541922321,
0.0451919... | [
0.15025668270011008,
0.03934548087837923,
-0.0034421464295694027,
0.06431616561027224,
0.13864321133075408,
0.01812791970275371,
0.03411710512219396,
-0.10949411087476334,
0.14488103489379936,
-0.000012230226741724581,
-0.008388953628572872,
-0.08960293769423698,
-0.022696893916464757,
0.0... | 6 | 6 | 0.89598 | 1.733559 | 0.901613 | 1.780195 | mattergen | mattergen_base |
mtgn_3403437_Sr1Mo1F6 | Sr1 Mo1 F6 | Sr3 Mo3 F18 | R-3m | 166 | 0.008489 | 2025-12-16 06:57:08 | 1,064 | 1.657721 | 1.660651 | 1.647541 | 0.002929 | 0.01311 | 0.010181 | 0.01311 | -46.857764 | 0.015503 | 0.016168 | 0.017025 | -44.288456 | 0.006894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.829123679544713, -0.0308792869147692, -0.574332633846709], [-0.6450899305371094, 4.768678051557899, -0.5517038507758663], [-0.0404209028564205, -0.0268479200508623, 4.858843648718828]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8812463835291355, -0.02107119821559941, -0.5702599805256644], [-0.6434489578044575, 4.8486445784959855, -0.5616822858764372], [-0.029078274499970334, -0.02842706109091534, 4.923720217208477]], "pbc": [true, true, true... | 0.016232 | 0.017025 | [
-0.0011156420157526995,
-0.00021102988515296888,
0.025683245153526546,
-0.000674188932851913,
0.03214752894437446,
0.04598551762707682,
-0.08767273869004022,
0.02715070630035626,
0.03799155937761447,
-0.030223245793190353,
-0.023487651484670465,
-0.06717051993247977,
0.06682610207340778,
-... | [
-0.00809411423267472,
0.0021746049063566795,
0.028393586946391946,
0.005111316978150025,
0.03745007040701341,
0.05264495982346213,
-0.08862922561496522,
0.022202217726481368,
0.03960714342982918,
-0.030305039016371244,
-0.025728207320633807,
-0.07592147719215055,
0.07866840828619122,
-0.07... | 0 | 0 | 0.192641 | 0.014318 | 0.2086 | 0.02976 | mattergen | mattergen_base |
mtgn_984742_Na2S6 | Na2 S6 | Na4 S12 | C2 | 5 | 0.003575 | 2025-12-16 06:54:08 | 1,064 | 2.498803 | 2.590633 | 2.503076 | 0.09183 | 0.087557 | 0.004273 | 0.09183 | -30.507584 | 0.048143 | 0.053655 | 0.047861 | -30.418293 | 0.053975 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.354185750258855, -0.0586780367075912, -0.9415901065445029], [-0.7795839239973575, 5.540998764199498, 1.0448198639131305], [-0.1445158620201198, 0.2356550460705109, 5.683205259138054]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.422313474995128, 0.05401721635388164, -0.8239458226832531], [-0.6370045979898621, 5.744944956575938, 1.2781074776003656], [-0.005170174848425432, 0.45836287851287305, 5.90212861372641]], "pbc": [true, true, true], "a"... | 0.049886 | 0.053655 | [
-0.07758525924466703,
0.11788005779852305,
0.004012944034567785,
0.09757989362405779,
-0.08551378991567563,
-0.013539662954931983,
-0.08842125627924072,
0.09048461897137246,
-0.0009316198114290583,
-0.009646050898549797,
-0.05288495234110656,
-0.11169994119096091,
-0.052077542974312954,
-0... | [
-0.08115942184932462,
0.11327528794816707,
-0.002021830928472239,
0.10187354171729107,
-0.08449251856314496,
-0.009071176017515574,
-0.09465544774252542,
0.08297605233272172,
0.0010106630998412596,
-0.005651803837201083,
-0.05250210547011063,
-0.11163047456449836,
-0.046035258143680445,
-0... | 6 | 6 | 0.431916 | 0.007014 | 0.401193 | 0.001599 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3042940_Hg2Te1O5 | Hg2 Te1 O5 | Hg4 Te2 O10 | C2/m | 12 | 0.002732 | 2025-12-16 00:08:41 | 1,064 | 2.800169 | 2.71421 | 2.504496 | 0.085959 | 0.209714 | 0.295673 | 0.295673 | -33.147684 | 0.217594 | 0.170694 | 0.165223 | -33.378208 | 0.007478 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7621953635127023, -0.0209189131653235, -0.926856747500305], [-1.4595972341946128, 4.969086346622611, -2.251091295509088], [-0.0186322335362017, -0.0475003760557847, 6.169040114738481]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7842110999781293, -0.012585267827679686, -0.9356247348629884], [-1.4525143110532266, 4.981967024319377, -2.2537397784322746], [-0.016754588353020565, -0.02049666874434046, 6.235086405961496]], "pbc": [true, true, true... | 0.184504 | 0.217594 | [
0.0780268571393126,
-0.08144497050692705,
0.07056548797223364,
-0.06419904368764377,
-0.05988077991805328,
0.06415192438090309,
-0.0013578826700212307,
0.02093825554528719,
-0.03429850642347779,
0.0029781938733069793,
-0.06150386631142595,
-0.19353337300142479,
-0.11056636513215146,
-0.067... | [
0.07824385734352357,
-0.08067779144375664,
0.07135852325201078,
-0.062480724713869396,
-0.057481724523949354,
0.06948801763910258,
-0.005344337243704447,
0.014538961564797118,
-0.036586308030600104,
0.0010211824331045824,
-0.06002670250827038,
-0.19778799169292338,
-0.10809544516073336,
-0... | 6 | 6 | 0.175096 | 0.151857 | 0.171777 | 0.125496 | mattergen | mattergen_base |
mtgn_3350837_Cs2Ga1F5 | Cs2 Ga1 F5 | Cs4 Ga2 F10 | Immm | 71 | 0.004621 | 2025-12-16 04:13:23 | 1,064 | 1.540812 | 1.543567 | 1.54347 | 0.002756 | 0.000097 | 0.002659 | 0.002756 | -35.898777 | 0.000779 | 0.000777 | 0.000777 | -36.197834 | 0.003362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9169476294726544, 0.0043870133378775, 1.1003901967478864], [-0.8684979270885806, 5.928484699622818, 3.069793665043281], [0.0025150193630372, 0.0826846090302066, 7.181998207125429]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9812906759228897, 0.0036344150617134393, 1.1195897718305705], [-0.8637797594713633, 5.895024872370859, 3.0518567939749017], [0.028080672801260108, 0.04633957390155912, 7.216561670224276]], "pbc": [true, true, true], "... | 0.000778 | 0.000779 | [
0.006513754754392767,
-0.0361213357395306,
0.017108825118449807,
-0.08010471163237844,
0.10951515825301619,
0.025075487747594424,
-0.10238460563851526,
-0.01374002365049085,
-0.05441750964025942,
-0.03952343227710019,
-0.03525871603550419,
-0.001953715578023001,
0.025067765243393724,
-0.16... | [
0.005903537179766627,
-0.03439937846602048,
0.017288601416654135,
-0.07870404238017423,
0.1108901606147579,
0.027052971912491168,
-0.10352108445117662,
-0.01629569492941671,
-0.05339585748358804,
-0.04070333374688486,
-0.033647812799978666,
-0.0012525697711179614,
0.026689132095917226,
-0.... | 0 | 0 | 0.107066 | 0.026666 | 0.104271 | 0.029714 | mattergen | mattergen_base |
mtgn_3431966_Cs2Cu1P1O4 | Cs2 Cu1 P1 O4 | Cs4 Cu2 P2 O8 | I-4 | 82 | null | 2025-12-16 05:21:36 | 1,064 | 1.914344 | 1.913142 | 1.913064 | 0.001202 | 0.000078 | 0.00128 | 0.00128 | -44.617022 | 0.0035 | 0.003528 | 0.003528 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.119784288566871, 0.0028665139750303, -3.0533247069594216], [-3.275648478364596, 4.758116676243876, 0.3282437764695288], [-0.0188901558751042, 0.0191427395688295, 5.7866683595290604]], "pbc": [true, true, true], "a": 5... | null | 0.003519 | 0.003528 | null | [
-0.016423869680868813,
-0.039503917674228825,
-0.013226900547695816,
-0.11997159570554694,
0.11129039109431565,
0.04260931874569941,
-0.14059109145480927,
0.010079309042588285,
-0.06093140500316886,
-0.024517571157276583,
-0.01771529034630812,
-0.06473951405153053,
-0.004170100826278455,
-... | null | 0 | null | null | 0.019085 | 0.071913 | mattergen | mattergen_base |
mtgn_1069713_Tl2Fe2S4 | Tl2 Fe2 S4 | Tl4 Fe4 S8 | C2/c | 15 | 0.009799 | 2025-12-16 02:02:12 | 1,064 | 4.830613 | 2.892613 | 3.062933 | 1.938 | 0.17032 | 1.76768 | 1.938 | -40.477273 | 2.202526 | 1.293951 | 1.313986 | -41.149021 | 0.011594 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.975262005231937, 0.0005954471694053, -1.0920871380680437], [-1.9294871945447671, 5.785211306351307, -2.524187305524402], [0.059310589542397, 0.0167897044270671, 6.596302197519207]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.059512389863322, 0.026464499604062535, -1.09249818796651], [-1.9473408001535444, 5.754912299379877, -2.594044612118641], [0.05896001998829343, -0.06478728381260032, 6.592741527381681]], "pbc": [true, true, true], "a":... | 1.603488 | 2.202526 | [
-0.07876594909524912,
0.1473022477700625,
-0.019563623390366616,
0.09818922618926203,
0.06604490094950205,
-0.09927865537334189,
-0.025095987100120183,
0.025686379441595568,
0.07028695918796359,
0.02704727502590459,
-0.011922254362628382,
-0.12429875125776249,
0.008727839401773851,
0.04709... | [
-0.0792072788604945,
0.14763682597796904,
-0.016960805786892248,
0.09488151698129993,
0.06686065990012545,
-0.09627194134578673,
-0.0229979858015551,
0.027563433566600442,
0.07017275410863666,
0.029059494502821415,
-0.01201351086176028,
-0.12582304228729294,
0.012515896634334917,
0.0467552... | 6 | 6 | 0.072356 | 0.000831 | 0.073641 | 0.004306 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3053076_In2Cu1Pt5 | In2 Cu1 Pt5 | In4 Cu2 Pt10 | I4/mmm | 139 | 0.000566 | 2025-12-16 06:54:06 | 1,064 | 6.594954 | 6.722892 | 6.82609 | 0.127938 | 0.103197 | 0.231136 | 0.231136 | -42.239161 | 3.226285 | 3.516686 | 3.732144 | -42.702614 | 0.0006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.882823259000932, 0.0089460233323606, -2.72946562356551], [-1.6596321958010796, 4.591872608694761, -2.7300497499354477], [-0.0140840979788342, -0.01958007526249, 5.594443668925384]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.954853471556547, -0.00296471155489541, -2.760089100272241], [-1.695418500654788, 4.6556225358658025, -2.7606551799820047], [-0.004545618459665528, -0.005922682788463152, 5.674602527136678]], "pbc": [true, true, true],... | 3.491705 | 3.732144 | [
0.18718043455352223,
0.22163975633873434,
0.08178587051348957,
-0.008973558871104587,
0.060646106390806157,
0.010075427944098003,
0.00975008682893375,
-0.25045407417678234,
0.14163291671415884,
-0.053010240045491874,
0.025456376193173914,
-0.07165612046014097,
0.0023366086119385905,
0.0594... | [
0.19015634905365242,
0.2355790460748288,
0.08241117537030102,
-0.013296558410672909,
0.07632945041701017,
0.02274143007099165,
0.005606388026385018,
-0.27345061263429343,
0.14295323070858415,
-0.05807325758686447,
0.02905972135558468,
-0.08607676569054772,
0.010393851014995532,
0.064031038... | 6 | 6 | 2.13842 | 4.410057 | 2.205266 | 4.268928 | mattergen | mattergen_base |
mtgn_3513550_Rb2Si1Pb1S4 | Rb2 Si1 Pb1 S4 | Rb4 Si2 Pb2 S8 | I-4 | 82 | null | 2025-12-16 06:01:17 | 1,064 | 2.420748 | 2.372723 | 2.340601 | 0.048025 | 0.032122 | 0.080147 | 0.080147 | -34.540477 | 0.014809 | 0.014603 | 0.014548 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.541707866326025, 0.0095757476162901, -3.8794987784978563], [-2.331507677964531, 6.13913925099479, -3.8812769260833315], [-0.333499571424723, -0.5110116214098004, 6.875844214337696]], "pbc": [true, true, true], "a": 7.... | null | 0.014653 | 0.014809 | null | [
-0.02556752824681982,
0.07860341983263841,
-0.02073304472389465,
0.03542397789580223,
-0.03445574415127024,
-0.04137366302041266,
-0.1458803503442052,
-0.04996740519497364,
-0.010341860152832097,
-0.06687586302092494,
0.0019913367018378238,
-0.14679247301241247,
0.05092631507888544,
-0.039... | null | 6 | null | null | 0.130561 | 0.090972 | mattergen | mattergen_base |
mtgn_775203_In1Ag3O4 | In1 Ag3 O4 | In1 Ag3 O4 | P2/m | 10 | 0.009405 | 2025-12-16 06:38:38 | 1,064 | 1.990033 | 2.001811 | 2.460948 | 0.011778 | 0.459137 | 0.470915 | 0.470915 | -34.724863 | 1.1036 | 1.07133 | 0.864504 | -34.991947 | 0.012649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.367327062153958, -0.0006156538046846, -0.0003596765041812], [0.0019062160474429, 5.356181404134863, -1.6571946622538618], [-0.0056043552217277, -0.0029194722149318, 6.6309634015831325]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3448975759438078, -7.185489967738075e-05, 0.00018730004042819473], [0.00249993996626492, 5.5228388680459215, -1.6411335256646442], [-0.0044720233107800825, 0.014132537603002251, 6.621915248764318]], "pbc": [true, true... | 1.013145 | 1.1036 | [
-0.04632824150997261,
0.037474448682011156,
0.0659228254695643,
0.002364581878662217,
-0.046809784091867424,
-0.011104726747793343,
-0.11168638952088986,
-0.07100951698680687,
0.0446840933641227,
-0.029184611974460102,
-0.08584861654173727,
-0.24055767327101263,
-0.06680943474925152,
-0.02... | [
-0.04855505705517566,
0.03943641446921136,
0.06740308718493254,
0.000025160533447522032,
-0.04188826024200479,
-0.004918287786089513,
-0.11506398157199695,
-0.0780197089107748,
0.0438746922077421,
-0.029307103802032018,
-0.0849510318861467,
-0.2433000688296087,
-0.06488542567988642,
-0.025... | 0 | 0 | 0.315874 | 0.176268 | 0.290969 | 0.199929 | mattergen | mattergen_base |
mtgn_3274257_Cs2Ga1Fe1O4 | Cs2 Ga1 Fe1 O4 | Cs4 Ga2 Fe2 O8 | I-4 | 82 | -0.001881 | 2025-12-16 07:35:16 | 1,064 | 2.087789 | 2.079702 | 2.072645 | 0.008087 | 0.007057 | 0.015144 | 0.015144 | -45.269668 | 0.007855 | 0.007741 | 0.007623 | -43.305851 | 0.005495 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1881773578124175, -0.0073573656922191, -2.9187576828893063], [-3.401345100355173, 4.879318699578351, -0.1041882229320761], [-0.0040889257316269, -0.0013274726308199, 5.9489163812006955]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197700432275004, -0.0038665814796845564, -2.9215957166485977], [-3.407930993928758, 4.889495149513299, -0.11076048311505739], [-0.0007784285862187674, -0.006779715316867815, 5.960614839831156]], "pbc": [true, true, tr... | 0.00774 | 0.007855 | [
-0.01908096507726559,
-0.047432619889214704,
0.014131480459263563,
-0.11331920692172975,
0.04564313173422771,
0.0031165130409540175,
-0.095889499223024,
0.014753642158230235,
-0.040808424170337046,
0.0228803181792595,
-0.014495356998197161,
-0.10793167874661722,
-0.018939120281816726,
-0.0... | [
-0.021341046094114035,
-0.04722961258530352,
0.014658987039435988,
-0.11502309963470501,
0.04391445478846148,
0.00500563667612999,
-0.09496229430948444,
0.01464520386763557,
-0.041648987940366894,
0.02522363086878445,
-0.014042875089243494,
-0.10783159260161823,
-0.018386894681877868,
-0.1... | 6 | 6 | 0.033791 | 0.124786 | 0.02919 | 0.118569 | mattergen | mattergen_base |
mtgn_3626469_Sr2Co2P2N2 | Sr2 Co2 P2 N2 | Sr2 Co2 P2 N2 | P4/nmm | 129 | -0.006374 | 2025-12-16 03:14:14 | 1,064 | 2.653138 | 2.651527 | 3.56301 | 0.001612 | 0.911483 | 0.909872 | 0.911483 | -52.311114 | 0.70558 | 0.706536 | 0.272284 | -52.25631 | 0.01181 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7352553009856373, 0.0082386910637958, -0.0026446927191211], [-0.008275937845641, 3.7348874229132614, -0.0027563380200793], [0.0057417381700481, 0.0059833357915101, 8.275802796821516]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7836220190527747, 0.008352524219831087, -0.0026601808915158376], [-0.008377006055820263, 3.7837463353237166, -0.0026967315741583345], [0.005791534384708641, 0.0062023586504190795, 8.285245105975916]], "pbc": [true, tr... | 0.561467 | 0.706536 | [
-0.058911908436307,
0.04313958280490824,
0.02155331249458753,
-0.06663736915422222,
0.13732826682656468,
-0.00632518044507235,
0.04520101023843777,
-0.019871623068419976,
0.06855654108997256,
0.014695351837120695,
0.04738606845280825,
-0.08349019807885728,
0.17758990406650543,
0.0470486626... | [
-0.0636085403881628,
0.048344268922269694,
0.023312630066634615,
-0.06779775894126323,
0.14478257031639075,
-0.0026081637941856584,
0.04649722605890141,
-0.024132557935743367,
0.06514278888955766,
0.014355411839821586,
0.04921651055511487,
-0.07961436062802249,
0.18356705534063197,
0.04792... | 6 | 6 | 0.317191 | 0.395026 | 0.328792 | 0.399732 | mattergen | mattergen_base |
mtgn_3286504_K2Nb1Ag1S4 | K2 Nb1 Ag1 S4 | K4 Nb2 Ag2 S8 | C2 | 5 | 0.001024 | 2025-12-16 01:58:04 | 1,064 | 2.530778 | 2.429644 | 2.419122 | 0.101134 | 0.010522 | 0.111657 | 0.111657 | -39.600212 | 0.01547 | 0.016422 | 0.015791 | -39.599636 | 0.010621 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.674438154464577, 0.1301727860969145, -1.4695150758020952], [-2.4330834076870276, 5.801565502887152, -2.536934371604698], [0.117761301722028, -0.1913592304002198, 6.778684880631402]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.760099925038727, 0.11288308487645486, -1.5033097549776493], [-2.47432297342035, 5.882949617791464, -2.5371619977922832], [0.10168068687121884, -0.16377273391606245, 6.865839289411423]], "pbc": [true, true, true], "a":... | 0.015894 | 0.016422 | [
-0.07049190650895443,
0.09632178438335975,
0.02158000009948585,
0.0743245876051955,
-0.017659950414681883,
-0.06215561535570875,
-0.1101742517573941,
-0.032408101065321514,
0.027392639191682534,
-0.0460790230499462,
0.026364300005827325,
-0.14864139781645921,
-0.02601843727009649,
0.002776... | [
-0.07112594357079341,
0.09699940760557896,
0.020724888712429557,
0.07123201909360409,
-0.014832004908156664,
-0.056337852383923796,
-0.11385143461004868,
-0.036777048432425755,
0.026300161356196852,
-0.04756248002840246,
0.02643167337729465,
-0.1528821275332308,
-0.023515277547436188,
0.00... | 6 | 6 | 0.09172 | 0.106342 | 0.095979 | 0.111191 | mattergen | mattergen_base |
mtgn_675706_Cs2Na1Ta1O4 | Cs2 Na1 Ta1 O4 | Cs4 Na2 Ta2 O8 | I-4 | 82 | 0.001412 | 2025-12-16 03:44:11 | 1,064 | 1.826884 | 1.823322 | 1.821429 | 0.003561 | 0.001893 | 0.005455 | 0.005455 | -52.621083 | 0.002162 | 0.002139 | 0.002141 | -52.610359 | 0.009605 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.480672675832748, 0.0905856098067109, -2.8485860170496693], [-3.4880888501628764, 5.072507262383075, -0.4924876575576658], [0.0618504480027091, -0.0761657301796623, 6.1764314964458755]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.530144012569389, 0.01174097773630221, -2.933822922115823], [-3.5414524951438, 5.1494457125446385, -0.4065234888949594], [0.009185882181762674, -0.0013892770698631163, 6.259216371610566]], "pbc": [true, true, true], "a... | 0.002147 | 0.002162 | [
-0.04463851852722346,
-0.041031694814241765,
0.005361125346379817,
-0.13293458555937224,
0.02738893136706264,
-0.010541377925475973,
-0.09261869967189765,
0.0441688517348663,
-0.0854154312452923,
-0.016995875282989535,
-0.028428901255905154,
-0.09158028907588026,
0.005915962833812207,
-0.0... | [
-0.04606274302530759,
-0.04033049885320478,
0.005008535620687106,
-0.13137127321318218,
0.02979265499998138,
-0.009557091550084992,
-0.09349030508834591,
0.041174308657848144,
-0.08654194383564921,
-0.016474071183233265,
-0.027580650177135662,
-0.08846477698123587,
0.006286108340599412,
-0... | 0 | 0 | 0.054436 | 0.014953 | 0.04567 | -0.003797 | mattergen | mattergen_base |
mtgn_3433121_Cs2In2S4 | Cs2 In2 S4 | Cs2 In2 S4 | P4_2/m | 84 | 0.00632 | 2025-12-16 03:36:58 | 1,064 | 2.004032 | 1.880382 | 1.881738 | 0.12365 | 0.001356 | 0.122295 | 0.12365 | -30.451123 | 0.006761 | 0.006009 | 0.006032 | -31.048319 | 0.002829 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.427740707007592, 0.0001795962117335, 0.0116698476315383], [-0.0220566990929546, 7.723935407588054, -0.1618823743119412], [-0.005120035882174, 0.0701344696556394, 7.7208416018058985]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.450301273280834, 0.0014073741192909335, 0.012959680989232239], [-0.020690446742353225, 7.660423374093122, -0.15769576361471802], [-0.003457143068197331, 0.07258229921376182, 7.665287856490761]], "pbc": [true, true, tr... | 0.006267 | 0.006761 | [
0.016444669127500238,
0.08185139651189687,
0.031304099726761736,
-0.0019809979702562867,
-0.02904317581735677,
-0.09296209865332669,
-0.13361644564417324,
-0.036693803740219105,
-0.03469948577565201,
-0.06215204320069311,
-0.015046569848669155,
-0.12457031766602482,
-0.016130213255660282,
... | [
0.01554672021035555,
0.080470983653953,
0.02979842711337724,
-0.00043532485536193835,
-0.03144064174308628,
-0.09493763958059513,
-0.13401934016695313,
-0.035907803541962546,
-0.03458589839173694,
-0.06050212309048494,
-0.015901734588018114,
-0.12298079944982286,
-0.017072401347294427,
-0.... | 6 | 6 | 0.116754 | 0.023094 | 0.106048 | 0.024164 | mattergen | mattergen_base |
mtgn_2893864_Sr2Mg2P2H2 | Sr2 Mg2 P2 H2 | Sr2 Mg2 P2 H2 | P4/nmm | 129 | 0.001774 | 2025-12-16 04:28:59 | 1,064 | 2.877646 | 2.877733 | 2.919483 | 0.000087 | 0.04175 | 0.041837 | 0.041837 | -30.218089 | 0.018661 | 0.018661 | 0.024148 | -30.394835 | 0.004487 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1711176006349975, -0.0075249082625735, 0.0068214976614207], [0.0074355830318038, 4.171376208149462, 0.0058718728136709], [-0.0145967327436375, -0.0122378641534179, 8.801234334991753]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.226180771908471, -0.007540331629428012, 0.005216839392350384], [0.007617004437192419, 4.226290250787336, 0.004705921704839967], [-0.018416030303390143, -0.015053714058019271, 8.935853319040103]], "pbc": [true, true, t... | 0.02049 | 0.024148 | [
-0.11948583143678392,
-0.0697907123272932,
0.11050213288135306,
-0.029056874803189185,
-0.04611059549218676,
-0.012133296468871124,
0.0052103194928234935,
-0.031234286608038862,
0.014602455480705885,
0.020265214392767024,
0.012424124885220298,
-0.12209202102713304,
0.13115060625940803,
0.0... | [
-0.11852395567488094,
-0.07251093476398382,
0.11432242837474714,
-0.03184884206466519,
-0.04354466634619622,
-0.008459081089909358,
0.002269719037875097,
-0.03377521501185664,
0.014236632861322356,
0.01849946548344407,
0.013943316197262808,
-0.12514532232253853,
0.13680809108618328,
0.0426... | 6 | 6 | 0.235489 | 0.206857 | 0.233911 | 0.213311 | mattergen | mattergen_base |
mtgn_3513349_Na1Y3S4 | Na1 Y3 S4 | Na2 Y6 S8 | Cmmm | 65 | 0.001032 | 2025-12-16 07:50:52 | 1,064 | 2.166964 | 1.454331 | 1.567649 | 0.712633 | 0.113318 | 0.599315 | 0.712633 | -52.684784 | 0.569414 | 3.304887 | 3.381911 | -52.513008 | 0.002429 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8797358874977683, -0.0040484127125561, 0.0035384326605159], [0.0085870719549747, 6.391043853912626, -2.200952605195029], [-0.0062687771908924, -0.0192990202812387, 6.759082763099622]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.913766097024552, -0.00430806136919362, 0.003595305613155091], [0.008290118720871296, 6.459504677553205, -2.218660079060781], [-0.006283654085889524, -0.013049154050020363, 6.832211733750295]], "pbc": [true, true, true... | 2.418738 | 3.381911 | [
-0.02182088919856886,
0.0030399700055227345,
0.14447931303213246,
0.016687629004403036,
0.10766368390404872,
-0.0934310452908727,
-0.0868555824943858,
0.010969160735163118,
-0.0436761420557705,
-0.1288433311773291,
0.03520199345848577,
-0.17094495429702875,
0.34770285156642816,
0.060461653... | [
-0.023136908754149317,
0.006108549225034458,
0.14443531679600824,
0.015660808655792082,
0.11853142849346654,
-0.09234028261809671,
-0.0859794581466631,
0.003509136237897356,
-0.045692657493883015,
-0.13048996025546153,
0.03558017182989875,
-0.17370681478643824,
0.3571631226132358,
0.066840... | 6 | 6 | 0.16841 | 0.115554 | 0.177981 | 0.138206 | mattergen | mattergen_base |
mtgn_861849_Al4Sb3P1 | Al4 Sb3 P1 | Al8 Sb6 P2 | I-42m | 121 | 0.004611 | 2025-12-16 07:51:46 | 1,064 | 3.628505 | 3.621958 | 3.623919 | 0.006546 | 0.001961 | 0.004586 | 0.006546 | -34.754401 | 0.103665 | 0.107621 | 0.140318 | -34.663395 | 0.003293 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.480381687132497, 0.0016617351873013, -2.467748319466387], [-1.1140349079688647, 5.365013926381867, -2.4723253505021665], [0.0121304614495822, 0.018983709006726, 7.348253180352013]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.507805601773416, 0.0021093249881539537, -2.479375178786096], [-1.1191066094755948, 5.3909584244891215, -2.4838123566013603], [0.01909096353022717, 0.02779403984187685, 7.398201835826402]], "pbc": [true, true, true], "... | 0.117201 | 0.140318 | [
-0.09448516361902311,
0.012066799569660475,
-0.08515716433345566,
0.09114806562477568,
0.08879018744865086,
0.13141618928395016,
-0.0029894145875988456,
-0.07413780600898742,
0.18620867925748916,
-0.10454005715860246,
0.06555640835301942,
-0.15675937606679535,
0.036247432924524384,
0.07289... | [
-0.09249866392062553,
0.0110567554159973,
-0.08743153708298941,
0.09098919059243693,
0.08889725083962514,
0.13584604147204168,
-0.00396351213920541,
-0.07552515967189719,
0.18808689061970704,
-0.10598931774045302,
0.06588151102550763,
-0.15809647680975014,
0.03658814517291155,
0.0735183161... | 1 | 1 | 0.081195 | 0.011761 | 0.079877 | 0.003277 | mattergen | mattergen_base |
mtgn_3176513_Al4Ir3Ru1 | Al4 Ir3 Ru1 | Al8 Ir6 Ru2 | Cmmm | 65 | 0.000091 | 2025-12-16 07:51:30 | 1,064 | 4.527921 | 2.885694 | 2.124927 | 1.642228 | 0.760766 | 2.402994 | 2.402994 | -58.219988 | 0.230591 | 2.53906 | 2.313161 | -58.311089 | 0.001938 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.206727461850205, 0.0022365625378151, -0.0026143323137483], [-0.0032913688308824, 4.863998109672181, -1.7170488144711828], [0.0032811362607459, 0.0059892363264974, 5.158265362257814]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.25661915355281, 0.0022299547022480272, -0.0025637464013475103], [-0.00340297525140741, 4.920185131310584, -1.740033980415693], [0.0034210639791840613, 0.003046373640546496, 5.21878349690654]], "pbc": [true, true, true... | 1.694271 | 2.53906 | [
0.06301181386208833,
0.27955711583721277,
0.07424301169592219,
-0.1723558018674752,
0.21709755929280447,
0.08662829847805228,
0.04258586567555267,
-0.21261402642369798,
0.21878340479694192,
-0.04462604099202796,
0.14975874882293855,
0.022205121850383525,
0.14435449840600825,
0.032510291696... | [
0.07132276717475099,
0.2760947216467784,
0.08083425143636608,
-0.17714763841977135,
0.23318730045369027,
0.10243874161283137,
0.050349775124272036,
-0.22564852255519155,
0.21774143197053447,
-0.04606106147496002,
0.15641626044660722,
0.026787646628740978,
0.1506802358199823,
0.032276052716... | 6 | 6 | 0.178679 | 0.259307 | 0.149763 | 0.26583 | mattergen | mattergen_base |
mtgn_2948584_K4Bi2Sb2 | K4 Bi2 Sb2 | K4 Bi2 Sb2 | P2_1/m | 11 | 0.000198 | 2025-12-16 07:52:07 | 1,064 | 2.241929 | 2.920196 | 2.141116 | 0.678267 | 0.77908 | 0.100813 | 0.77908 | -23.220015 | 0.823376 | 0.541984 | 0.240786 | -23.427427 | 0.013662 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.645116312400214, -0.0068375910849548, 0.0004457753208092], [0.0079674859437526, 6.243572459952933, -2.7827558491926103], [-0.001873034040471, -0.0530558652683719, 11.211285434687918]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.688145781251075, -0.004565949849029762, 0.0007309709489247769], [0.011254876286659927, 6.525146452312512, -2.7076500089700044], [-0.001181261085425813, -0.03712561055447294, 10.946948142397105]], "pbc": [true, true, t... | 0.535382 | 0.823376 | [
-0.00894191448206935,
-0.02976682306688205,
0.050365888665122635,
0.06190655423841199,
0.21135766523644808,
-0.10751410883453039,
-0.04809726197796652,
-0.08171927295509179,
0.07757495899627548,
-0.060227510808530185,
0.04594941607493266,
-0.22334887304942821,
-0.00012372314175848088,
-0.0... | [
-0.008811821466740217,
-0.029052498025951397,
0.05114540525250834,
0.05982849081831353,
0.2125842698789995,
-0.10650246120547752,
-0.04899832553899622,
-0.0832092223080082,
0.07709577356713057,
-0.06006974007061053,
0.046078421227020286,
-0.22516722950961313,
-0.000035433503934388655,
-0.0... | 1 | 1 | 0.703565 | 0.672926 | 0.651523 | 0.658643 | mattergen | mattergen_base |
mtgn_3245203_Al3Zn1Rh4 | Al3 Zn1 Rh4 | Al6 Zn2 Rh8 | Cmmm | 65 | 0.000118 | 2025-12-16 08:05:41 | 1,064 | 6.377235 | 3.798675 | 3.24387 | 2.57856 | 0.554805 | 3.133365 | 3.133365 | -48.886378 | 1.547975 | 3.598004 | 3.660273 | -49.624489 | 0.003082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.193875307309332, -0.0003823916443677, 0.0022665597535992], [4.5071894168e-05, 4.851127767758938, -1.7148751729366079], [-0.002156975500943, -0.010002172553014, 5.145451255752093]], "pbc": [true, true, true], "a": 4.19... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.251678707548626, 9.46420793715592e-05, 0.0020653178824899497], [0.0006942023794159312, 4.921950174370216, -1.7286701774327122], [-0.0024737014153224266, 0.0004248503173417442, 5.216752921223351]], "pbc": [true, true, ... | 2.935417 | 3.660273 | [
0.060341148532436176,
0.20939796229358842,
0.05659172512619499,
-0.10286148043183152,
0.19235263483991866,
0.0917949895025825,
0.1456217676324677,
-0.1987626325846006,
0.18813761622545086,
-0.018839437966036494,
0.11861728734167974,
0.0032942241023529665,
0.03212891213676379,
0.06771365283... | [
0.06318368382133814,
0.2092177620982742,
0.06104491057069161,
-0.10700298059563193,
0.20904271670764404,
0.10313359977766139,
0.15581336399290116,
-0.21180061656893295,
0.18786949824928706,
-0.019101110246502996,
0.12148291211960799,
0.004702009405821642,
0.038046181117974094,
0.0660072476... | 6 | 6 | 0.315223 | 0.139691 | 0.271683 | 0.125507 | mattergen | mattergen_base |
cd-251124-144d881e378c4ab7aa05ef8af0f93b3f | La3 S1 N2 | La3 S1 N2 | P-3m1 | 164 | 0.000007 | 2026-01-15 23:21:31 | 1,064 | 2.439373 | 2.439013 | 1.534781 | 0.00036 | 0.904232 | 0.904592 | 0.904592 | -45.192177 | 0.246662 | 0.245735 | 3.162112 | -45.237278 | 0.002504 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8000560229445046, -0.0002774790797585, -0.001434563383634], [-1.8981835969359948, 3.291607189106612, -7.98214628193e-05], [0.0044290789800928, 0.0022242776698001, 9.727513373998393]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8321137224367097,0.0,-0.003189788201133367],[-1.9139544781810778,3.32023215235147,0.00003184925212421369],[0.0,0.0,9.78428035]],"pbc":[true,true,true],"a":3.83211505,"b":3.8323835,"c":9.78428035,"alpha":89.99952384,"beta":90.... | 1.218169 | 3.162112 | [
0.10628061510872655,
-0.10153886150276747,
0.20999266488992294,
-0.011864065702956193,
0.03852223415110742,
-0.130367124581126,
-0.06957001710847964,
0.04510620529582438,
-0.04231651202498312,
-0.09509306663414734,
0.01931447305119997,
-0.03441034789810018,
0.1932091369659973,
0.0405495022... | [
0.10812132634045586,
-0.09513989209418738,
0.21162540852557057,
-0.015884357904335084,
0.046929545037536304,
-0.12988812884946851,
-0.07058573436307615,
0.039789045439866076,
-0.04555798944555661,
-0.09549903819516847,
0.01783414441086058,
-0.032925665922210946,
0.19830894274904143,
0.0424... | 6 | 6 | 0.576063 | 0.963373 | 0.559873 | 1.039386 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251112-cd98626c0e4d42f7bd3bd01a272e7bdb | Mo1 W3 | Mo1 W3 | P4/mmm | 123 | 0.000102 | 2026-01-16 08:04:50 | 1,064 | 2.048483 | 2.048028 | 7.113195 | 0.000454 | 5.065167 | 5.064712 | 5.065167 | -49.944069 | 4.648514 | 4.64769 | 1.231479 | -49.737301 | 0.000785 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.145781604734953, -5.9623768885e-06, 9.733351544e-06], [-0.0001262075732833, 3.145733518974821, 7.68404176618e-05], [-3.10853370232e-05, 0.0001203356924594, 6.249589371156311]], "pbc": [true, true, true], "a": 3.145781... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1849770499006684,0.0,0.000025154277979086466],[-0.00012174205148340341,3.1849950676325705,0.000016105143860884013],[0.0,0.0,6.37429481]],"pbc":[true,true,true],"a":3.18497705,"b":3.1849950700000003,"c":6.37429481,"alpha":89.9... | 3.509228 | 4.648514 | [
0.17681026033412153,
0.29122317185395913,
-0.07597614606817994,
0.13496362429404263,
0.4784691968650212,
-0.03775015570162675,
-0.12272911887339627,
-0.1829795583950688,
0.28140180301210105,
-0.017915563097403636,
0.4464622559179572,
0.1204853201146536,
-0.01575036535582565,
0.487053633564... | [
0.1605041973342365,
0.318910999762977,
-0.07146818328151766,
0.1282876859565218,
0.5379445234343567,
-0.011477614834173373,
-0.1509726023414958,
-0.23090215304672349,
0.28823941269339337,
-0.05443923267577223,
0.4953930629587161,
0.12009841400181924,
-0.0027613614674870043,
0.5195811806395... | 6 | 6 | 1.085343 | 2.423501 | 1.163653 | 2.583864 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251124-5c96aa8d79294599bcad90000f30d522 | La2 Te1 Se1 S1 | La2 Te1 Se1 S1 | P3m1 | 156 | 0.006054 | 2026-01-16 05:14:09 | 1,064 | 2.894578 | 2.891501 | 2.833303 | 0.003077 | 0.058198 | 0.061275 | 0.061275 | -30.289459 | 0.021955 | 0.021926 | 0.020171 | -30.272842 | 0.005083 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.789517730539553, -0.0022869730415622, 0.0002562281231936], [2.3988523653872518, 4.144929673915513, 0.000144694316849], [-0.0021128222182034, -0.0015368281259478, 7.838542728047668]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.818504870598084,0.0,0.001550318921515017],[2.415361720162498,4.169144597182057,0.0016090444937180795],[0.0,0.0,7.93207348]],"pbc":[true,true,true],"a":4.81850512,"b":4.818271630000001,"c":7.93207348,"alpha":89.98086628,"beta"... | 0.021351 | 0.021955 | [
-0.014338599195008664,
-0.019176843597166753,
0.12527262052464264,
0.015088526486358231,
0.012966980133878231,
-0.015593804167870184,
-0.029458397459141195,
-0.004054386220223136,
0.005707572466589395,
-0.08275390854227667,
0.07434584586617152,
-0.09903641343234182,
0.131026611325815,
0.04... | [
-0.013668585779117884,
-0.01981481903424321,
0.12459144029918807,
0.0106617180444191,
0.01553700717782805,
-0.014890702956803337,
-0.03329783547993305,
-0.007462679906717002,
0.003255872257237541,
-0.08430598927477458,
0.07353073121706696,
-0.10478695259524469,
0.13690937708585116,
0.04715... | 6 | 6 | 0.210463 | 0.169149 | 0.22113 | 0.203884 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251201-6205d42d8fe84c619a432c1abc7d2290 | K4 Sn2 Hg2 Te8 | K4 Sn2 Hg2 Te8 | I-42m | 121 | 0.000008 | 2026-01-16 08:34:03 | 1,064 | 3.575825 | 4.330439 | 3.577995 | 0.754614 | 0.752444 | 0.00217 | 0.754614 | -46.315793 | 0.659792 | 0.193652 | 0.661474 | -47.027409 | 0.014171 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.638696687702687, 0.0044084073426433, -0.0223761545029476], [-0.0158596586155615, 7.409526871961819, 0.0199490176578938], [0.019706491790412, -0.0119494445074082, 8.634920916206395]], "pbc": [true, true, true], "a": 8.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.73179061157264,0.0,-0.04255738831478582],[-0.019906124804480615,7.638796508206511,0.03060139937418172],[0.0,0.0,8.73243357]],"pbc":[true,true,true],"a":8.73189432,"b":7.638883739999999,"c":8.73243357,"alpha":89.77047226000002... | 0.504973 | 0.661474 | [
0.005567608995238097,
0.009653443065328443,
-0.01830785439816003,
-0.04207067376400101,
0.10963451608035042,
0.027846989226797066,
0.09499596021651566,
-0.1196374726878642,
0.060795246699433036,
-0.05254348767526997,
0.07985386523139279,
-0.12577307571546306,
0.023048951341440437,
0.061212... | [
0.006730546395231767,
0.009655053308368022,
-0.018549960423338095,
-0.04762811235748361,
0.11102171438078964,
0.030389591836111528,
0.08928294550335783,
-0.1211690769340685,
0.05922289925461143,
-0.05363603768778959,
0.07993100473470957,
-0.13272798865868485,
0.024215332163561667,
0.064563... | 1 | 1 | 0.457355 | 0.419514 | 0.50324 | 0.486546 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251207-86e6c06e46194ff181f7852e1fb7aa70 | Na2 Mo1 W1 N4 | Na2 Mo1 W1 N4 | P-6m2 | 187 | -0.000201 | 2026-01-15 18:32:03 | 1,064 | 3.494901 | 3.495472 | 2.610238 | 0.000572 | 0.885234 | 0.884663 | 0.885234 | -62.929677 | 0.147071 | 0.146032 | 0.588337 | -63.107388 | 0.004507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.944062864731421, 0.0001106248048268, 0.0013592924598733], [-1.4718973921722502, 2.5497577081744196, -0.0005644272650276], [-0.0026558315910511, -0.0020510816645737, 11.47762614213037]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9579695582805985,0.0,0.0020805787576064333],[-1.478946510500437,2.561816821897421,-0.0004572839430552117],[0.0,0.0,11.75336015]],"pbc":[true,true,true],"a":2.95797029,"b":2.95807174,"c":11.75336015,"alpha":90.00885727,"beta":... | 0.293813 | 0.588337 | [
0.08427734820138481,
0.0450731881150267,
0.07171551391169827,
-0.009441473224654176,
0.1814389673938082,
-0.10484387820000635,
-0.08032991607096751,
-0.06829278029021264,
0.06486574755505282,
0.010682673708089617,
-0.09012296172690529,
-0.031323292712169194,
0.0550852833760843,
0.071117972... | [
0.08503989755873946,
0.05160750173798579,
0.0818965739292373,
-0.015923633774922594,
0.18985588961380184,
-0.10153221531138683,
-0.08175508153370542,
-0.07272755428523801,
0.06418346520755396,
0.013460012351990106,
-0.0919884454222884,
-0.03267437525031745,
0.06331583441779823,
0.075642388... | 6 | 6 | 0.872769 | 0.5409 | 0.843042 | 0.485715 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=424-step=16575.ckpt |
cd-251120-0c89a03abc884af3b700af20a242ae5f | Mo4 W4 | Mo2 W2 | P4/nmm | 129 | 0.000077 | 2026-01-16 07:00:47 | 1,064 | 3.547721 | 2.472148 | 2.554634 | 1.075573 | 0.082486 | 0.993087 | 1.075573 | -95.859604 | 5.276374 | 3.769617 | 3.309359 | -95.279694 | 0.001348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.130610064744031, -1.66697792247e-05, -0.0001752535290269], [-0.0001625870693597, 6.266474141374591, -0.0001188491954439], [0.0003210763492135, 8.14074834232e-05, 6.257934896068641]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1798956716749145,0.0,-0.00034138500436336767],[-0.00013124469857148774,6.359819305386232,-0.0002036180088554495],[0.0,0.0,6.36040703]],"pbc":[true,true,true],"a":3.17989569,"b":6.35981931,"c":6.36040703,"alpha":90.0018344,"be... | 4.11845 | 5.276374 | [
0.10094582033553148,
0.23578936351961272,
-0.07690197399267071,
0.17349017262804364,
0.48283940134892445,
-0.04193573113928814,
-0.14109657931641054,
-0.19183364698889696,
0.2863493674468586,
-0.032555385299869524,
0.4577861420465301,
0.13302955540880326,
-0.09486414673457146,
0.4745959646... | [
0.08183991038939793,
0.25988314942042356,
-0.06798432562226721,
0.17123503350297006,
0.5455459678415597,
-0.012004683528705925,
-0.1697923797203628,
-0.23954294006578783,
0.2948841736551757,
-0.06947035706808118,
0.504503113081099,
0.13532763460944025,
-0.07787471867878451,
0.5072271242832... | 6 | 6 | 1.029682 | 2.308 | 1.090565 | 2.451303 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-4d3c5e9a1be54d988bd9a220917023c1 | La2 I2 O2 | La2 I2 O2 | P4/nmm | 129 | 0.000029 | 2026-01-16 08:02:45 | 1,064 | 2.228504 | 2.228033 | 2.139211 | 0.000471 | 0.088822 | 0.089293 | 0.089293 | -39.564338 | 0.005587 | 0.005588 | 0.004815 | -39.711826 | 0.059365 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.142031826712871, 1.36985690941e-05, -0.0065173804416118], [0.0002361002144835, 4.141753497144089, 0.0144992045288816], [0.0060941308443614, -0.0145697761293833, 9.20077324449677]], "pbc": [true, true, true], "a": 4.14... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.172026190819561,0.0,-0.010557929713260656],[0.00022865621055247908,4.171456029360373,0.022569337416118395],[0.0,0.0,10.1699668]],"pbc":[true,true,true],"a":4.17203955,"b":4.171517090000001,"c":10.1699668,"alpha":89.69000868,"... | 0.00533 | 0.005588 | [
0.050975548867641274,
0.015765909037294273,
0.03965976620907239,
-0.12534953949579014,
0.06685439839627962,
0.00505575305706796,
-0.19043305119681228,
-0.01860845270100985,
-0.0245287028592838,
-0.06471252245954827,
0.024467446773710728,
-0.1319265406773674,
0.13753231959473852,
0.01691903... | [
0.04927573487268144,
0.02196353124868081,
0.03775026577680674,
-0.12536045165162096,
0.0636082614302436,
0.006660467289285513,
-0.20049967367498045,
-0.02566566642596112,
-0.022313061647312327,
-0.06689500118910217,
0.022619264553912638,
-0.13928092731588362,
0.1386961679521377,
0.02191861... | 6 | 6 | 0.077134 | -0.052102 | 0.055399 | -0.056744 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251126-af665f76a51a493395adf8cfa90be286 | Ta4 Nb4 N8 | Ta2 Nb2 N4 | P-6m2 | 187 | -0.000169 | 2026-01-15 19:02:31 | 1,064 | 4.422201 | 4.762131 | 3.978071 | 0.33993 | 0.78406 | 0.44413 | 0.78406 | -173.483357 | 2.31075 | 2.129435 | 1.055864 | -172.128738 | 0.005615 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9323877152697713, -3.18092123208e-05, 4.32867095293e-05], [7.5728820922e-05, 5.076494591838733, -8.95103118712e-05], [-0.0001915587838658, 0.0002253802455373, 11.552922087673059]], "pbc": [true, true, true], "a": 2.93... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.965235288567283,0.0,0.00009217748007052383],[0.00013226228021304742,5.136296814798534,-0.0001895764823685428],[0.0,0.0,11.59638908]],"pbc":[true,true,true],"a":2.9652352900000003,"b":5.136296820000001,"c":11.59638908,"alpha":... | 1.832016 | 2.31075 | [
-0.05649032260728818,
0.09231627057585878,
-0.08611106890490348,
-0.05808972936219431,
0.4661860865385399,
-0.036228892866343024,
-0.08374306005769837,
-0.2199231501022544,
-0.019254907933048935,
0.05713352788089928,
0.04187170151626475,
0.07630774286383257,
0.23792011753969866,
0.12885670... | [
-0.06901416907529602,
0.10730496861116817,
-0.073346485483764,
-0.06844818374710286,
0.496258070535979,
-0.0283759022449014,
-0.078449380936773,
-0.23550147346282813,
-0.03435239707290038,
0.059896352353776085,
0.036698189182810315,
0.09518682254409834,
0.25484201593177763,
0.1305824724370... | 6 | 6 | 1.038285 | 2.012621 | 1.288116 | 2.08985 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-12722f28bd384d278524a438cef8e0c0 | Ta19 | Ta3 | R-3m | 166 | 0.000009 | 2026-01-15 15:14:53 | 1,064 | 4.632008 | 4.421606 | 4.534055 | 0.210402 | 0.112449 | 0.097953 | 0.210402 | -225.068701 | 0.758418 | 0.521055 | 0.627816 | -225.279587 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6544856446996254, 0.0149020301335935, -0.740982015368091], [-0.0580677586038493, 5.447090088613796, -0.3988532940808441], [0.0996246830560121, -0.0291726875775024, 13.163951122974714]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.627902894186535,0.0,-0.8055145730196831],[-0.0702470254570233,5.493010859780356,-0.402534975539417],[0.0,0.0,13.69524961]],"pbc":[true,true,true],"a":4.69748219,"b":5.50818821,"c":13.69524961,"alpha":94.19087596,"beta":99.873... | 0.635763 | 0.758418 | [
-0.3400858625862072,
-0.30049385566226894,
-0.06163223540763929,
0.09954430553041642,
-0.1696669089196101,
0.11553897641466918,
0.20001256005508405,
-0.24974960925130907,
0.03266820383150825,
0.03650087009019713,
0.5722762937385099,
0.1938815754463394,
-0.17956001275180183,
0.0304911242742... | [
-0.36781710312037696,
-0.3184128078477273,
-0.06815993486856951,
0.08782485436762962,
-0.16125404392560339,
0.1139985113430422,
0.20329299394793532,
-0.30239000147493406,
0.007260176407272387,
0.03751035406735321,
0.6221738903817321,
0.2211100057905522,
-0.19972513725827923,
0.010514030903... | 6 | 6 | 0.343716 | 2.495606 | 0.295661 | 2.315095 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251121-c3b59943de614ea69fa1df483fa436cc | K3 Mo2 W2 N8 | K3 Mo2 W2 N8 | P3m1 | 156 | null | 2026-01-16 06:27:19 | 1,064 | 2.951502 | 2.951098 | 3.585379 | 0.000404 | 0.634281 | 0.633877 | 0.634281 | -123.811051 | 1.073064 | 1.07377 | 1.13677 | -124.148781 | 0.021285 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.077259319773232, -0.0001673873252502, 0.0016454225696891], [-3.0385733222886255, 5.263033044142763, -0.0011477081802339], [0.0001930901353525, -7.16369125389e-05, 10.330694096396446]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.0862751485485,0.0,0.0015265821464665005],[-3.0429359014342396,5.270792389020291,-0.0010512396470801274],[0.0,0.0,10.30008181]],"pbc":[true,true,true],"a":6.08627534,"b":6.08610815,"c":10.30008181,"alpha":90.00989657,"beta":89... | 1.094534 | 1.13677 | [
0.08040864888740165,
0.04355638657730706,
0.08286719470900666,
-0.009700400686459602,
0.039337468572872125,
-0.11424196884180152,
-0.08556826253024097,
-0.03936479580536136,
0.11593070204511463,
-0.004554935014600155,
-0.04175753873721047,
-0.1056128417477046,
-0.037182180467499513,
0.0927... | [
0.08036406380003877,
0.04305877161793115,
0.08273162273915971,
-0.009900966699468107,
0.038873492912926126,
-0.11401854102448918,
-0.08555692261199775,
-0.038831082573100056,
0.11569231889248988,
-0.004301539827508214,
-0.04170102784364566,
-0.10551009696922119,
-0.03762291608575863,
0.092... | 6 | 6 | 0.163847 | 1.009027 | 0.161718 | 1.006859 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251120-f08bb98e868142e1bf43974c7866cb48 | Mo1 W1 Se4 | Mo1 W1 Se4 | P-6m2 | 187 | 0.000021 | 2026-01-16 05:20:53 | 1,064 | 4.483394 | 4.483952 | 3.384826 | 0.000558 | 1.099126 | 1.098568 | 1.099126 | -41.536877 | 0.114132 | 0.114129 | 0.025481 | -41.473579 | 0.051094 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.292670578199578, -0.0005401093507503, -0.0046917391517306], [1.6461996418748133, 2.851504543763188, 0.004521781440808], [-0.0571652322179767, 0.0152391894806741, 13.222971937050547]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.326109952473458,0.0,0.014034124625494197],[1.66343645977339,2.880418677396808,0.007259308884673055],[0.0,0.0,14.69549888]],"pbc":[true,true,true],"a":3.32613956,"b":3.32624192,"c":14.69549888,"alpha":89.87495555,"beta":89.758... | 0.084581 | 0.114132 | [
-0.04235195334627348,
0.06774980961011522,
-0.048341711694203225,
0.12877329348574826,
0.1718948539695682,
-0.03458711151999146,
-0.08679986923458786,
-0.05082836835832703,
0.08982615329904431,
-0.08352305114744572,
0.023450921376770545,
-0.020805775874467764,
0.048425455847287836,
0.22452... | [
-0.04376874446762086,
0.06079501266479976,
-0.03214591938247512,
0.1202049832033586,
0.1773004927381674,
-0.004682932953415199,
-0.10088286149708743,
-0.06612348473877235,
0.07623474930201998,
-0.07747896366780084,
0.012381101470576727,
-0.02900182813403539,
0.04889736312235677,
0.22288123... | 6 | 6 | 0.851394 | 0.057201 | 0.857637 | 0.064054 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_981927_Ba2Na2Ni2As2O1 | Ba2 Na2 Ni2 As2 O1 | Ba2 Na2 Ni2 As2 O1 | P-4m2 | 115 | 0.024779 | 2025-12-31 09:45:13 | 1,064 | 2.09727 | 2.097483 | 3.33758 | 0.000213 | 1.240097 | 1.24031 | 1.24031 | -38.81765 | 1.661398 | 1.660824 | 1.923939 | -39.15699 | 0.06911 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.247990965826437, -0.001330488639174, 0.0012286377837203], [0.0014239274807426, 4.247850476861248, -0.0182740159937828], [0.0083955578617989, -0.0165880932833185, 10.221017744591036]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.285478788671365, -0.001393597222689199, -0.00021196537296422585], [0.0013894437245028247, 4.28571024152191, -0.009532465302236046], [0.00509716787952132, 0.008150951156689344, 11.64300472106842]], "pbc": [true, true, ... | 1.74872 | 1.923939 | [
-0.057581066211805636,
0.02225271508991788,
0.10086767286002513,
0.017505769943635226,
0.06061357393461311,
-0.020573901040594325,
0.04236980159781886,
-0.031163317720002373,
0.03760639904999845,
0.01291672365080793,
0.007390388567669883,
-0.1343714735109457,
0.03933263680537627,
0.0125273... | [
-0.049486623070489316,
0.022402004753278477,
0.11099581015444432,
-0.00016351912540079862,
0.07747096677956924,
-0.014746061004753959,
0.031307217090543266,
-0.03863066521242721,
0.032693721994835175,
0.0036248377598124795,
0.0007727844799261067,
-0.1534478749927309,
0.05803096420733499,
0... | 6 | 6 | 0.265131 | 1.54219 | 0.183292 | 1.430044 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1305453_H1F11 | H1 F11 | H1 F11 | P1 | 1 | 0.002685 | 2025-12-31 08:33:55 | 1,064 | 1.713228 | 1.233369 | 1.48368 | 0.479858 | 0.25031 | 0.229548 | 0.479858 | -25.938514 | 0.006975 | 0.000568 | 0.002325 | -27.101521 | 0.046134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3539962857637935, 0.0727337084175377, 1.8135011019677272], [0.7586003259667217, 5.292140095031163, 3.161926772048571], [-1.0839800198186058, 0.0935686011834302, 7.829416918871447]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.320367041310757, 0.08675476002939722, 1.8729469078660899], [0.713150447495941, 5.388717032299714, 3.401444491402066], [-1.3045390377742467, -0.002948087969936726, 8.658320703286119]], "pbc": [true, true, true], "a": 4... | 0.003289 | 0.006975 | [
-0.027024883728218905,
-0.1912507754425273,
-0.023061104990415627,
-0.04696961693632198,
-0.2860705000503459,
0.07152384525744292,
0.021042454559186213,
0.28602247637679984,
0.06626220343682819,
0.17459664064128833,
-0.15478866552058693,
-0.059766415912779515,
-0.2992669995731111,
-0.25470... | [
-0.024459502371490627,
-0.2039053728661102,
-0.03556689982195685,
0.0006334700856365441,
-0.28721206062348453,
0.060855152305344544,
0.0010420591447009282,
0.303669075904672,
0.08406295648813648,
0.19588915050462655,
-0.15527082195531403,
-0.07460859002418875,
-0.3134505813255473,
-0.25035... | 6 | 6 | 0.497283 | 0.558008 | 0.485414 | 0.673778 | mattergen | mattergen_base |
cd-251023-a4e5f27f6aad4f8fbc5114531676dcdd | Hf2 Te4 | Hf2 Te4 | P6_3mc | 186 | -0.000006 | 2026-01-16 04:19:48 | 1,064 | 5.910548 | 5.903659 | 3.736633 | 0.006889 | 2.167026 | 2.173915 | 2.173915 | -37.342596 | 6.083615 | 6.09096 | 0.570634 | -37.47858 | 0.029716 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9232246479268627, 0.0010819192376855, -0.0046978628933235], [-1.962790411355028, 3.397213312021021, 0.0013785682348077], [0.0194574145039057, -0.0035509390093023, 13.637844450572814]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9905161926539,0.0,-0.010489873489179093],[-1.9974068115140302,3.455609866786579,0.005095776402506977],[0.0,0.0,14.3928685]],"pbc":[true,true,true],"a":3.9905299799999994,"b":3.9913530899999996,"c":14.3928685,"alpha":89.926850... | 4.248403 | 6.09096 | [
-0.03535436101379941,
-0.11452404499203694,
-0.019294909604602322,
0.03298800158619071,
0.08302410967097057,
0.06867498709799918,
0.08479431528149751,
-0.11473866756026706,
0.15093331053661044,
-0.09254797215509138,
0.11711026625656384,
-0.06339415536296915,
0.1101007746142154,
0.064666740... | [
-0.032186594717822176,
-0.11168386442409396,
-0.018534281394985877,
0.02282960436380368,
0.0810411095851362,
0.08218221288293191,
0.0805274160585964,
-0.12082493639449943,
0.14641866115000882,
-0.08923990185088913,
0.12105815942820804,
-0.07736574738945766,
0.11351416693859752,
0.068015801... | 6 | 6 | 2.36233 | 2.708367 | 2.32301 | 2.831295 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251116-c7a52dcccd6e430ab9b9f025174a8147 | La2 Te1 Se2 | La2 Te1 Se2 | P-3m1 | 164 | 0.007059 | 2026-01-16 00:31:12 | 1,064 | 2.978075 | 2.976631 | 2.914209 | 0.001444 | 0.062422 | 0.063866 | 0.063866 | -29.339115 | 0.027048 | 0.027061 | 0.024792 | -29.306644 | 0.004229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.865884575510664, 0.0010185703123609, -4.76143841051e-05], [2.4325818007152678, 4.213370381699896, -3.82649256084e-05], [0.0001140159372825, -0.0001473493326679, 7.8787502489915795]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.8852721986843894,0.0,-0.00011337650611672295],[2.4413881924778122,4.232044066762585,0.000010899525845166281],[0.0,0.0,7.98738676]],"pbc":[true,true,true],"a":4.8852722,"b":4.885752069999999,"c":7.98738676,"alpha":89.999872179... | 0.0263 | 0.027061 | [
-0.0016409573026597874,
-0.04771651583673645,
0.12637505401994975,
-0.00515841017563681,
0.03458575920908986,
0.004234145692558075,
-0.01609116697889923,
-0.01610452270388138,
0.028664253297833085,
-0.08878191920370965,
0.07300766110604008,
-0.12432148506621346,
0.10675378910707622,
0.0511... | [
-0.0012713127659264773,
-0.04849087937175049,
0.1260073530435684,
-0.009954224480398543,
0.037498780170464485,
0.005068707814119969,
-0.02005052867247049,
-0.019516573399671017,
0.025633438448242063,
-0.09133345124354043,
0.07205071577815553,
-0.1301548138396632,
0.11290468114779288,
0.053... | 6 | 6 | 0.179146 | 0.367695 | 0.193933 | 0.417772 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-00dad599045f4ac1ad30baf272a630dd | Mg1 Cd1 Te2 | Mg1 Cd1 Te2 | P-4m2 | 115 | 0.000072 | 2026-01-16 08:35:10 | 1,064 | 2.903617 | 2.903852 | 2.852266 | 0.000234 | 0.051586 | 0.051351 | 0.051586 | -11.179921 | 0.047889 | 0.048522 | 0.037689 | -11.403452 | 0.002182 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.593603264989941, 0.0011080540289601, -0.0144266350356417], [0.0009090976819468, 4.590365603281155, -0.0097697854148165], [0.0180983797469498, 0.0178407443264035, 6.4509254027492595]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.652182044856404,0.0,-0.027652979101359006],[-0.0002112426356419291,4.651152502256678,-0.02275106051179734],[0.0,0.0,6.53092913]],"pbc":[true,true,true],"a":4.65226423,"b":4.6512081499999995,"c":6.53092913,"alpha":90.28025943,... | 0.0447 | 0.048522 | [
0.008727663217621324,
0.0020391722683595105,
-0.005733483059214818,
-0.049117318654607646,
0.06793619556643285,
0.016245858898192172,
0.05005939042437814,
-0.1456178174112081,
0.0650477775679554,
-0.08171040293542509,
0.08741964719240591,
-0.0746011322973541,
0.0876072589221565,
0.02748947... | [
0.010905657234003524,
0.002702511996038298,
-0.003945648498933328,
-0.05597509516418076,
0.07033660568353145,
0.01983696680944809,
0.04275363512908007,
-0.15235433098642565,
0.06556886083112712,
-0.08441202838591051,
0.08734133278035776,
-0.08047375795401909,
0.08947513021901674,
0.0294405... | 1 | 1 | -0.003126 | 0.10442 | 0.01091 | 0.11038 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-f6df49ca8b2541f7be0558a4193f2b96 | Ca2 Te1 I2 | Ca2 Te1 I2 | P-3m1 | 164 | 0.000068 | 2026-01-15 23:41:56 | 1,064 | 2.333321 | 2.331756 | 2.282972 | 0.001565 | 0.048784 | 0.050349 | 0.050349 | -18.227352 | 0.009321 | 0.009328 | 0.007797 | -18.376225 | 0.040607 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4853264179612395, 2.49047427557e-05, 0.0313062877005019], [-2.2486763264879723, 3.8802091705145227, -0.0324402571517747], [0.0067456934143442, -0.0124472495792374, 10.687730395686351]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.544580556400212,0.0,0.03097279326029768],[-2.2784379863671966,3.933270600063883,-0.02897973905720396],[0.0,0.0,11.2827747]],"pbc":[true,true,true],"a":4.5446861,"b":4.54562835,"c":11.2827747,"alpha":90.36528019,"beta":89.6095... | 0.008815 | 0.009328 | [
0.06210137731058718,
-0.05600120073530375,
0.025271391559139628,
-0.14327293502848412,
0.020772859546851104,
-0.0007897339660230985,
-0.05643529149980113,
-0.12443243471991498,
0.012367328552099266,
-0.08701765270899788,
0.02286740068328051,
-0.20512052828917077,
0.15958109541157833,
0.077... | [
0.05864529874336466,
-0.05557754073065181,
0.02588452362582509,
-0.1462338881580909,
0.019765867276945272,
0.00033086643274200247,
-0.06404150146525164,
-0.1273665392938551,
0.014109934696067677,
-0.09010206730081649,
0.021268886441464435,
-0.21101495424318556,
0.1602846687644094,
0.081794... | 1 | 1 | 0.144567 | 0.067735 | 0.132983 | 0.077919 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251116-846eb7a7bd424645b363fa6d093231b8 | Sr1 B2 S4 | Sr2 B4 S8 | I422 | 97 | 0.000987 | 2026-01-16 08:58:53 | 1,064 | 2.477245 | 2.332922 | 2.370513 | 0.144322 | 0.03759 | 0.106732 | 0.144322 | -38.20007 | 0.006398 | 0.005187 | 0.005505 | -38.177055 | 0.004858 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.628198022032018, -0.0022197891679336, 2.3312021551550033], [2.318547535845803, 5.099525384781121, 1.164679422220516], [0.0211279242738106, 0.0007743755693768, 5.721151982072079]], "pbc": [true, true, true], "a": 5.182... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.63270454892441,0.0,2.337715719853934],[2.323641663042136,5.158214058590362,1.1671986250120951],[0.0,0.0,5.77909834]],"pbc":[true,true,true],"a":5.18911035,"b":5.77657645,"c":5.77909834,"alpha":78.34271808000001,"beta":63.2239... | 0.005697 | 0.006398 | [
-0.11360123368571888,
0.05093358064363458,
-0.06426903036886544,
0.1388015350923738,
-0.04518545623842012,
0.08816943536464472,
-0.12231659315634429,
0.001803021960539374,
0.03689325558359743,
-0.0418442451778188,
0.060239486505903786,
-0.10882610625851565,
0.0252106514559839,
0.0227831659... | [
-0.11435755180073874,
0.05156613903813263,
-0.06806407043369185,
0.1401056115538953,
-0.04386410294339144,
0.09000791545805634,
-0.12489951733156264,
-0.00040094248382328634,
0.03747970288515557,
-0.04154946203016981,
0.06036405759195412,
-0.11146313874964997,
0.028589607277938748,
0.02611... | 6 | 6 | 0.13852 | 0.034446 | 0.137952 | 0.035403 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251119-3f7b0f0c2c18424e89a30b590557620e | Ta1 Mo9 | Ta1 Mo9 | P4/m | 83 | 0.000007 | 2026-01-16 09:19:21 | 1,064 | 5.095857 | 5.639603 | 5.639498 | 0.543746 | 0.000105 | 0.543641 | 0.543746 | -110.83224 | 3.184597 | 2.17463 | 2.17452 | -110.043739 | 0.001955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1380088417620033, -2.6177250812e-06, 3.719117681e-06], [5.988865875e-07, 7.005919645643143, 0.0003023606977273], [-2.139070186e-06, -0.0003370502563547, 7.005932857443706]], "pbc": [true, true, true], "a": 3.138008841... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1810571499964606,0.0,4.745287644657029e-6],[6.487016832294904e-6,7.115891960356961,0.0006494853705278448],[0.0,0.0,7.1163863]],"pbc":[true,true,true],"a":3.18105715,"b":7.11589199,"c":7.1163863,"alpha":89.99477047,"beta":89.9... | 2.511249 | 3.184597 | [
-0.05930490123196667,
0.07140436573916521,
-0.07283444472588393,
0.22671181204467183,
0.4128847804808581,
-0.03449938068898718,
-0.15966571391693052,
-0.2104659047475276,
0.2871746804027954,
-0.040495951335765334,
0.4868281539160117,
0.1634022816554912,
-0.2542379053472545,
0.4114446553371... | [
-0.0774018436254322,
0.08158930634093872,
-0.05834688455260724,
0.22921274746147463,
0.46642137161203756,
-0.004784053705484228,
-0.18653115491250233,
-0.2535675020926897,
0.29791157397952545,
-0.06863642253139512,
0.5250070531925688,
0.17140629384288655,
-0.23701595705934847,
0.4340488022... | 6 | 6 | 0.759169 | 2.725928 | 0.799496 | 2.794187 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251124-3cb2f3a44a8045b78151adde37720de7 | La2 Hg4 | La1 Hg2 | P6/mmm | 191 | -0.000079 | 2026-01-15 17:30:58 | 1,064 | 4.399218 | 4.394692 | 5.570972 | 0.004526 | 1.17628 | 1.171754 | 1.17628 | -13.388999 | 2.367682 | 2.373124 | 2.364345 | -13.970806 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.073859163039813, -0.0009059802846673, 0.0010917982719161], [2.536534904361006, 4.3924159707085595, -0.0001278690939133], [0.0014364956045788, -0.0011955005344818, 6.923097424890238]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.041427929758186,0.0,0.00004937795680176378],[2.521101378076382,4.365950386273161,0.00013260933974076043],[0.0,0.0,7.49174949]],"pbc":[true,true,true],"a":5.04142793,"b":5.04157465,"c":7.49174949,"alpha":89.99849293999999,"bet... | 2.368384 | 2.373124 | [
0.16840110399823238,
-0.06506767843323666,
0.1633251753236929,
-0.076091015190245,
-0.021304830309898704,
-0.060232029509770156,
0.10830959811758933,
-0.16368101025337284,
0.09665625784876812,
-0.005605849403480956,
-0.07879121715571022,
-0.09561857168759379,
-0.10016787465260808,
-0.00659... | [
0.16085116650287626,
-0.06904813558116459,
0.16378081116101065,
-0.08328824980342152,
-0.025652540284409057,
-0.05589967265035195,
0.09805866866355022,
-0.1769453410454671,
0.10435268857759761,
-0.00233089175010364,
-0.0750055984067753,
-0.09763143974582655,
-0.10577206935193005,
0.0019528... | 6 | 6 | 1.207368 | 1.866632 | 1.159383 | 1.97439 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251116-02516fe91c51468788888e8aedbe741c | W3 Se6 | W3 Se6 | P-6m2 | 187 | 0.000045 | 2026-01-15 20:08:10 | 1,064 | 4.277304 | 4.277188 | 3.29316 | 0.000117 | 0.984028 | 0.984145 | 0.984145 | -64.855277 | 0.087941 | 0.087943 | 0.020011 | -64.85228 | 0.043883 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2870581003075463, -0.0001634692867122, -0.0020137640856769], [-1.6436750434832514, 2.846776997233324, 0.0101562555190672], [0.0208309031994898, -0.0025695482360591, 20.11101159443466]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.324516555358241,0.0,-0.006027819991743539],[-1.6622714714847173,2.8791030459534572,0.013243011781225235],[0.0,0.0,22.01042824]],"pbc":[true,true,true],"a":3.32452202,"b":3.32453849,"c":22.01042824,"alpha":89.77176661,"beta":9... | 0.065298 | 0.087943 | [
-0.00824438926702379,
0.0762840711727126,
-0.04803638488926845,
0.11743585482132587,
0.16038812567355965,
-0.03682003555248742,
-0.08029020015300717,
-0.047881956368024045,
0.08997639567160634,
-0.07013066189667183,
-0.008108304690088879,
-0.02284437833686628,
0.08778332127089988,
0.241365... | [
-0.009455604077321364,
0.07091677641857749,
-0.032454333782842106,
0.10559890520399326,
0.16427787664700008,
-0.007145344227597942,
-0.09367639951171738,
-0.06273840448350727,
0.0759830823327334,
-0.06671106874403263,
-0.01743269893939648,
-0.03122510782738018,
0.08863001339788111,
0.24214... | 6 | 6 | 0.776582 | 0.099224 | 0.803063 | 0.10062 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-6aa9a9e2a9c043bc80710aac048a63c2 | Hf2 Se4 | Hf2 Se4 | P6_3mc | 186 | -0.000009 | 2026-01-15 21:33:32 | 1,064 | 5.055217 | 5.055914 | 3.176755 | 0.000697 | 1.879159 | 1.878462 | 1.879159 | -41.944715 | 0.297524 | 0.297602 | 0.057197 | -41.964214 | 0.026434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.736068646061509, 0.0001322389162578, 0.0085836063147612], [-1.8676705857516755, 3.23535982046925, -0.0001930955353429], [-0.0009532468321406, -0.0026575637056282, 12.597569599181224]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7738776357308024,0.0,0.0071452847562698645],[-1.8866829075654161,3.2691492798243162,0.00016354243331107824],[0.0,0.0,13.36906265]],"pbc":[true,true,true],"a":3.7738843999999996,"b":3.77450784,"c":13.36906265,"alpha":89.997517... | 0.217441 | 0.297602 | [
-0.019661359249187067,
-0.020424647939578062,
0.0664224332294117,
0.08572597916900472,
0.09026053030250615,
-0.04461758761230555,
-0.0679500530551072,
-0.016456251451624413,
0.09822552211348773,
-0.06360182065391502,
0.032739496507170375,
-0.1283586614430942,
0.1449131322168478,
0.06385348... | [
-0.021854796144892528,
-0.018092648328587035,
0.06369445911432497,
0.08199145892421104,
0.0923026900968341,
-0.027516047037775344,
-0.06944891400353463,
-0.028067952766712714,
0.09192046009431959,
-0.055902948517692765,
0.030596887630854355,
-0.13833550756734173,
0.14684682860477874,
0.068... | 6 | 6 | 1.508183 | 0.380728 | 1.662714 | 0.430213 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251109-bb6c259f76bd4cf486fed8724881cde6 | Mo6 W2 | Mo3 W1 | P4/mmm | 123 | 0.000084 | 2026-01-16 07:25:46 | 1,064 | 6.615215 | 3.365935 | 3.36615 | 3.24928 | 0.000215 | 3.249065 | 3.24928 | -91.730563 | 4.277215 | 3.359676 | 3.359981 | -91.050072 | 0.000606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.125687783770932, -2.17040498269e-05, 4.37984181285e-05], [-4.29370919107e-05, 6.258819019933586, 3.51920824198e-05], [2.04316586533e-05, -2.42102925537e-05, 6.258844453039363]], "pbc": [true, true, true], "a": 3.12568... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1744678198173126,0.0,0.000034056847482221485],[4.1384666069629917e-7,6.349923259713982,0.00006026775965240415],[0.0,0.0,6.34993192]],"pbc":[true,true,true],"a":3.17446782,"b":6.34992326,"c":6.34993192,"alpha":89.9994562,"beta... | 3.665624 | 4.277215 | [
0.027039998791309645,
0.17843532627196654,
-0.07871671715595138,
0.21148200085478694,
0.48700515374333553,
-0.046943994875030745,
-0.1601984214528116,
-0.19916119700429813,
0.28855715537024146,
-0.04656710356371717,
0.46877562301671183,
0.1459838928339225,
-0.17263077502217772,
0.462082917... | [
0.007463756988798545,
0.19665995820270027,
-0.06668681825864237,
0.21386121778965475,
0.545880096526283,
-0.016541268144909877,
-0.1870961532085201,
-0.24153043663947524,
0.29769010361349946,
-0.08048173909561916,
0.5091772694060425,
0.15076856252646173,
-0.15387666560778673,
0.49142864334... | 6 | 6 | 0.919781 | 2.188067 | 0.987479 | 2.310657 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-08eba76df8f046d7b53634afa89ae481 | Bi2 S1 O2 | Bi2 S1 O2 | P-3m1 | 164 | -0.001139 | 2026-01-16 00:51:00 | 1,064 | 3.52991 | 3.530973 | 3.561591 | 0.001063 | 0.030618 | 0.031681 | 0.031681 | -26.607201 | 0.035582 | 0.035613 | 0.035055 | -26.667274 | 0.004116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9702718802359627, -0.0035719187654347, 0.0008139658711989], [-1.9779841442795485, 3.442539910485692, -0.0003452678196107], [-0.0003827330458232, -0.0003497459853892, 6.803068443137433]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.018529875746708,0.0,0.001038750088013515],[-1.9988898039831753,3.485751040857113,-0.0002804995123480149],[0.0,0.0,6.76887346]],"pbc":[true,true,true],"a":4.01853001,"b":4.01821115,"c":6.76887346,"alpha":90.00399965,"beta":89.... | 0.035417 | 0.035613 | [
0.06643016918056058,
0.05179914326085257,
-0.0015364023253738187,
-0.03341511151659815,
0.1386339555123513,
-0.042677933823645445,
-0.30330604465674665,
-0.021145361126351615,
0.016017603245060415,
-0.10214047360023934,
-0.009024628561370627,
-0.27760478145520306,
0.04743342246375645,
0.04... | [
0.06505065543840068,
0.05492561642481625,
0.0007824292705264233,
-0.033701305765083345,
0.14320542596579816,
-0.0420950187797042,
-0.3062808913767817,
-0.0283262381874424,
0.010480048836630413,
-0.10403519121898219,
-0.008765923813624479,
-0.2795173426766808,
0.04846437843353252,
0.0484344... | 6 | 6 | 0.349123 | 0.005998 | 0.338876 | 0.004143 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-de55ad0cfb22442880d7832204e6c1f0 | Hg3 Te3 | Hg9 Te9 | R3m | 160 | 0.000035 | 2026-01-16 01:25:19 | 1,064 | 3.423577 | 3.529177 | 3.029969 | 0.105601 | 0.499209 | 0.393608 | 0.499209 | -10.853435 | 1.378252 | 1.47482 | 1.595842 | -11.268522 | 0.002654 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5348593088605105, 0.0086583804424863, 0.9161072995200439], [-2.1882724562961946, 3.9756240608702673, -0.9168311566518552], [-0.0034237135350362, 0.0063318496073137, 11.694089254458849]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.615679081185499,0.0,0.9325923516645142],[-2.234705931087292,4.051384901803804,-0.9348248764193241],[0.0,0.0,11.88727231]],"pbc":[true,true,true],"a":4.70895125,"b":4.72033132,"c":11.88727231,"alpha":101.42249647000001,"beta":... | 1.482971 | 1.595842 | [
0.14164872154818095,
0.04706825979775806,
-0.03222882015202733,
-0.09297663883978124,
0.10071948968871906,
0.012338995146296739,
0.11500354438593492,
-0.18201823840546694,
0.0964086567780681,
-0.07131852032006299,
0.016454597239008228,
-0.13804399925577682,
0.005708544512133773,
0.06148650... | [
0.14457278757794362,
0.05117840440515372,
-0.03088047271581974,
-0.10156720118957097,
0.10792640245753543,
0.02046100802640999,
0.10913241014113247,
-0.1911491827556464,
0.09589990487293883,
-0.07689413526436975,
0.01569828006002627,
-0.1528345548635203,
0.007782299269700965,
0.06460746728... | 1 | 1 | 0.532042 | 0.929201 | 0.544043 | 1.150899 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-469d6217ce794162b3578850b0700069 | Ca1 Mg1 Zn1 P2 | Ca1 Mg1 Zn1 P2 | P3m1 | 156 | -0.001383 | 2026-01-16 05:08:52 | 1,064 | 3.613591 | 3.613452 | 3.435822 | 0.000139 | 0.17763 | 0.177769 | 0.177769 | -19.51029 | 0.078357 | 0.077668 | 0.053597 | -19.794621 | 0.003704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098077449975667, 0.0011171207729065, 0.0005766188650483], [-2.04910540160584, 3.5489038778005195, -0.0011065369894046], [0.0006690146865432, 0.0012427165496975, 6.815171889771644]], "pbc": [true, true, true], "a": 4.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.134884526072253,0.0,0.0001802264078897998],[-2.068486234853719,3.5831257086620423,-0.001572999026951819],[0.0,0.0,6.92106624]],"pbc":[true,true,true],"a":4.13488453,"b":4.13732131,"c":6.92106624,"alpha":90.02178371,"beta":89.... | 0.069874 | 0.078357 | [
-0.09516430827249568,
-0.03619552820566452,
0.07041831233614293,
-0.002370057201524617,
-0.10624993601539748,
0.05960515513072704,
0.013283496980940956,
-0.026075258968524945,
0.07393656647101798,
-0.002705124558910235,
0.034892892026547336,
-0.16074681574517652,
0.16123967795045988,
0.072... | [
-0.09343370912705898,
-0.03675438878956442,
0.07390804632471562,
-0.008263024959229587,
-0.1052476326216986,
0.06259104386947423,
0.009513163440331955,
-0.029593962171494827,
0.07477417323117685,
-0.004756037533711463,
0.03610952089489909,
-0.1644047842355318,
0.16425733039462426,
0.075469... | 6 | 6 | 0.19793 | 0.135924 | 0.194492 | 0.143258 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251116-ec007b99db164b8eb3960cc2bf8f155e | Cs3 B1 Se3 | Cs3 B1 Se3 | P-62m | 189 | -0.002062 | 2026-01-15 18:00:53 | 1,064 | 1.957198 | 2.190637 | 2.1905 | 0.233439 | 0.000137 | 0.233302 | 0.233439 | -26.231169 | 0.004752 | 0.009404 | 0.009404 | -26.260334 | 0.009542 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.832143177356039, 0.0021597373767306, -0.0015894243208484], [-0.019459885211117, 6.984680992983145, 4.026146856986936], [-0.0015438146673286, 0.0051531386291227, 8.061010321741541]], "pbc": [true, true, true], "a": 4.8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.8616454582022195,0.0,-0.0007096794293020663],[-0.021992171370009264,7.099723714280275,4.089410971185171],[0.0,0.0,8.19677549]],"pbc":[true,true,true],"a":4.86164551,"b":8.19328033,"c":8.19677549,"alpha":60.05835747,"beta":90.... | 0.007853 | 0.009404 | [
0.051814755909655744,
-0.08170926745111147,
0.0010949600356003658,
-0.046740302942525694,
0.03750791827070769,
0.0017860614558146773,
-0.12592167767243018,
0.01430002004277438,
-0.037755532099139844,
-0.0670573092268208,
0.016897685561934127,
-0.11163754228113056,
-0.0501491440939587,
-0.1... | [
0.05265692328888378,
-0.08063131015204082,
0.002602124169625699,
-0.04889230435052093,
0.039014500638036465,
0.003395845608651931,
-0.12707529836094208,
0.012874436544452377,
-0.038801104556211365,
-0.06811201460777475,
0.016029982688224653,
-0.11208193984843473,
-0.049242372360602436,
-0.... | 1 | 1 | 0.166712 | 0.016161 | 0.138784 | 0.011295 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-7a55aee59563409f8d9a271c0e48b182 | Na2 Ge2 N2 | Na3 Ge3 N3 | R3m | 160 | 0.005055 | 2026-01-16 01:00:22 | 1,064 | 2.973136 | 2.942793 | 2.647902 | 0.030344 | 0.29489 | 0.325234 | 0.325234 | -29.100926 | 0.020988 | 0.020729 | 0.016938 | -29.224119 | 0.009192 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.081373453042541, -0.0022292388054405, 0.0115979695397542], [0.0107232244605189, 5.055830203515048, -1.7116208755363889], [-0.008146458960709, -0.0202334824627027, 5.475652391624343]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1140900054771765,0.0,0.016494756141753608],[0.011877689726698046,5.108799803013967,-1.728809973663762],[0.0,0.0,5.59107766]],"pbc":[true,true,true],"a":3.1141336900000005,"b":5.393399710000001,"c":5.59107766,"alpha":108.69569... | 0.019551 | 0.020988 | [
0.0007872400748099723,
-0.0005052187313999446,
0.018857638718427536,
-0.05582554643030698,
0.12942947210993952,
-0.0020033488821794426,
-0.06892001315376133,
-0.04991794228525966,
0.043841515007987476,
0.015582083995784582,
-0.00872818487640182,
-0.13515576988319167,
0.07067791429743109,
0... | [
-0.000004720959848811268,
0.0014962969475608018,
0.018694629601488266,
-0.06432778111203764,
0.13364766580465248,
-0.0010137442784305072,
-0.0713316033571557,
-0.05585998500240463,
0.04444913077913698,
0.015609682303516564,
-0.008045457950768867,
-0.13574587169226313,
0.07405343146251314,
... | 6 | 6 | 0.465516 | 1.036451 | 0.459108 | 0.844757 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251121-4ed10a0b1cc14e6d9d15a901acef9796 | W2 Se4 | W1 Se2 | P-6m2 | 187 | 0.000033 | 2026-01-15 20:24:46 | 1,064 | 3.185225 | 3.206777 | 2.325867 | 0.021552 | 0.88091 | 0.859358 | 0.88091 | -43.329623 | 0.050593 | 0.054026 | 0.007524 | -43.236122 | 0.016182 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2905085304581316, 9.10637832069e-05, 0.0125702919896335], [-0.0009610468174874, 5.696742626974881, 0.1436167676988973], [-0.0055740409062975, 0.020353061581682, 12.086103690178534]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3242953985370964,0.0,0.013624946271737812],[-0.0010281582331915767,5.755425820330093,0.1288030483230891],[0.0,0.0,11.6074983]],"pbc":[true,true,true],"a":3.32432332,"b":5.756867,"c":11.6074983,"alpha":88.71796814,"beta":89.76... | 0.037381 | 0.054026 | [
-0.01242376605388082,
0.08349646217097835,
-0.050266627495316886,
0.11933205145372212,
0.16168490927140125,
-0.043193305409390946,
-0.07174361492580845,
-0.03776771440496419,
0.0922492908940367,
-0.07736176110592059,
-0.0048137846689611415,
-0.022338624103791966,
0.09543303420024275,
0.244... | [
-0.018667496654029492,
0.08556624678766377,
-0.044224988705529954,
0.11075758044990998,
0.167927314207147,
-0.03660831543638983,
-0.07613404162876593,
-0.044623259733329625,
0.08985965460158739,
-0.08527074634102744,
-0.006128796366612261,
-0.021521611163333693,
0.10008475785796404,
0.2507... | 6 | 6 | 0.755594 | 0.111016 | 0.759388 | 0.117413 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-a965841b58bf4dd586362c6956fd9fd9 | Ta10 | Ta2 | Im-3m | 229 | 0.000012 | 2026-01-15 15:15:15 | 1,064 | 4.377672 | 4.2338 | 3.988005 | 0.143872 | 0.245795 | 0.389666 | 0.389666 | -118.355159 | 0.410743 | 0.770301 | 0.663088 | -118.568695 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.836342288962231, 9.58841073919e-05, -0.2030743751227725], [-0.0002795447615761, 4.657885153995966, -0.0005360334697582], [-0.0281773554751617, 0.0012360150533366, 13.204481876798779]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.869547317703438,0.0,-0.20291485276727508],[-0.0004802519267770269,4.698149474330219,-0.0010218375247249124],[0.0,0.0,13.59403194]],"pbc":[true,true,true],"a":2.87671275,"b":4.69814961,"c":13.59403194,"alpha":90.01246171,"beta... | 0.614711 | 0.770301 | [
-0.33998614734856203,
-0.3004298980233404,
-0.06161252136310924,
0.09961121504277272,
-0.16971279093718422,
0.11554229860020251,
0.1999994451160457,
-0.24951816814199743,
0.03276588395271521,
0.03651457794042144,
0.572068348214501,
0.19377359912755013,
-0.17946976602730438,
0.0305627485478... | [
-0.3745625987276613,
-0.3230416695885664,
-0.07036683946045537,
0.08670792711248722,
-0.15905462755682853,
0.11350476186546754,
0.20459049702801163,
-0.31288254684180583,
0.0011806335819157688,
0.03876490963789782,
0.633144905735191,
0.2276532567846298,
-0.2033350802783484,
0.0057435996726... | 6 | 6 | 0.343894 | 2.496423 | 0.296752 | 2.279425 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251119-60da387b8ff74828b3420c274f2e4ed2 | Cs3 As1 Se3 | Cs3 As1 Se3 | P31m | 157 | -0.000101 | 2026-01-16 02:01:52 | 1,064 | 2.098358 | 2.420575 | 2.420141 | 0.322217 | 0.000434 | 0.321783 | 0.322217 | -24.126133 | 0.010294 | 0.016773 | 0.016776 | -24.192902 | 0.022041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.895353050258871, -0.0014290141397305, -0.0092080208136905], [0.0103592794127257, 7.212256199411822, 4.168255099956955], [0.0085371408434008, -0.0051309366494634, 8.328465901606043]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.799794244809243,0.0,-0.014507697595845696],[0.008105320069506226,7.452577302424972,4.313475670856295],[0.0,0.0,8.60947198]],"pbc":[true,true,true],"a":4.79981617,"b":8.61086793,"c":8.60947198,"alpha":59.938194290000006,"beta"... | 0.014614 | 0.016776 | [
0.06524238816172598,
0.0023723983951560008,
-0.014034650070516888,
-0.04106425062290929,
0.055179026130619355,
-0.007391300737429883,
-0.13831535701178724,
-0.005831668561670213,
-0.0397922657351188,
-0.055225704790274846,
0.011457382585091588,
-0.09443546366141016,
-0.05040436116831402,
-... | [
0.06605533994652255,
0.00296965590653857,
-0.011426844727813718,
-0.04245089206852099,
0.05586635802513744,
-0.006349103039605468,
-0.13864503915001544,
-0.0068232653433361245,
-0.040754937851455196,
-0.05567319121026941,
0.010870492178579215,
-0.09363315976585997,
-0.05029546878918129,
-0... | 1 | 1 | 0.287965 | 0.120734 | 0.29804 | 0.111969 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-c24cbae2eb0d46828c170b0e5247e2d5 | Mg1 Sn2 P2 | Mg1 Sn2 P2 | P-3m1 | 164 | -0.006304 | 2026-01-16 00:22:12 | 1,064 | 4.437507 | 4.42333 | 4.249639 | 0.014177 | 0.17369 | 0.187867 | 0.187867 | -21.06242 | 0.47325 | 0.461135 | 0.909524 | -21.753159 | 0.045965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8184553840857443, 4.27039511984e-05, 0.0095051198208593], [-1.9086521884523024, 3.307466389326, -0.0135904886832233], [-0.0177387203733988, 0.0161146862867344, 8.798891909697955]], "pbc": [true, true, true], "a": 3.81... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8426201646271916,0.0,0.01807389863939786],[-1.920771043996359,3.3289782253639677,-0.02469900871227929],[0.0,0.0,9.34304987]],"pbc":[true,true,true],"a":3.84266267,"b":3.8434447399999994,"c":9.34304987,"alpha":90.3682006100000... | 0.614636 | 0.909524 | [
-0.08279622908359932,
0.04838220992712947,
0.01737696911444937,
-0.017011731599806106,
-0.02367236133157582,
0.048306802063998566,
0.003345104809412121,
0.0009240974808824576,
0.1067051673926684,
-0.013281212375854468,
-0.027598687677494536,
-0.2221255268512409,
0.15840889978784087,
0.1061... | [
-0.07797426512744851,
0.056925644811862554,
0.02028259738804985,
-0.026333862949218197,
-0.0205457468079635,
0.04553346176167191,
0.005287309519153564,
0.002833670178688208,
0.10964376572032056,
-0.014069619015207447,
-0.03289786589406564,
-0.231680061285828,
0.16209923142155452,
0.1146293... | 6 | 6 | 0.206234 | 1.623933 | 0.237143 | 1.964157 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251207-2bca1e88569e4f7abe0f2b7d8b6e7018 | Na2 Mo4 N6 | Na1 Mo2 N3 | P-6m2 | 187 | -0.00461 | 2026-01-15 19:37:53 | 1,064 | 3.674731 | 4.262344 | 3.000919 | 0.587613 | 1.261425 | 0.673812 | 1.261425 | -102.071896 | 1.143349 | 0.954557 | 0.607631 | -101.089279 | 0.01086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.883341287949709, 9.10666168883e-05, -0.0016782181444195], [-0.0002243273582061, 4.985431765496579, -0.0070338121447403], [0.0014569576506027, 0.0040081162787678, 8.79687291257103]], "pbc": [true, true, true], "a": 2.8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.927101758014376,0.0,-0.0021667920299499504],[-0.00038827649992441714,5.071162109719184,-0.009353173012314241],[0.0,0.0,8.84030397]],"pbc":[true,true,true],"a":2.92710256,"b":5.07117075,"c":8.84030397,"alpha":90.10567533,"beta... | 0.901845 | 1.143349 | [
0.08426376088873204,
0.0860676164088791,
0.08359271802153671,
0.0026528389560659046,
0.2386321485550075,
-0.08436546256222992,
-0.09800474115544792,
-0.10436523594331859,
0.09184982628089733,
-0.01573214510827538,
-0.06575876711642407,
-0.025414535491439256,
0.03292894830837081,
0.11343488... | [
0.08243270247523145,
0.09852469467323609,
0.09525133619402909,
-0.005231932039020812,
0.2614538095608802,
-0.07386655448751915,
-0.10050236510358372,
-0.12019208857686992,
0.08532548086491436,
-0.01808833983541362,
-0.0694208737760829,
-0.01809933859790067,
0.04594952435279639,
0.121799619... | 6 | 6 | 1.676631 | 0.525416 | 2.150928 | 0.502757 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=269-step=10530.ckpt |
cd-251116-c210057aa3a9467c99db8ad8083deca2 | Ge2 S2 | Ge6 S6 | R-3m | 166 | -0.007373 | 2026-01-15 22:40:44 | 1,064 | 4.669022 | 4.608995 | 3.830688 | 0.060027 | 0.778307 | 0.838334 | 0.838334 | -18.240407 | 0.867966 | 0.919311 | 0.586148 | -18.513891 | 0.047101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5609002411480146, 0.0036637685817125, 0.7303137893043402], [1.6973104676979969, 3.1253772606641665, 0.7654058510181451], [0.1630915644019279, 0.0987283459956843, 7.96162316386207]], "pbc": [true, true, true], "a": 3.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5273185828858504,0.0,0.7203377521619866],[1.6774945204495475,3.0965397675075867,0.7580068421262522],[0.0,0.0,8.63982911]],"pbc":[true,true,true],"a":3.60011984,"b":3.6023771,"c":8.63982911,"alpha":77.85312055,"beta":78.457944... | 0.791142 | 0.919311 | [
0.014658079523041864,
0.11507160763548073,
-0.05951519106780027,
0.053889619517122817,
0.012890719963045263,
0.03046930411566367,
-0.18451773157570345,
-0.06648977711674595,
0.06699466201332202,
0.02555014578017197,
-0.07803064084734644,
-0.15460627124882453,
0.025169369993555034,
0.077381... | [
0.013840906991224984,
0.11206842401822044,
-0.05888640881206545,
0.05974607715200092,
0.010123355354635155,
0.038377802428270734,
-0.1837590181893513,
-0.06344830046816174,
0.06781829463417934,
0.03146070964627024,
-0.07655061408986275,
-0.15572158541373687,
0.021153406828156307,
0.0717361... | 6 | 6 | 0.827979 | 0.640249 | 0.761963 | 0.644937 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251124-ee5d313977bb427ca874e277af6d1e52 | Mo5 W1 | Mo5 W1 | P-3m1 | 164 | 0.000095 | 2026-01-16 00:20:12 | 1,064 | 5.935136 | 5.935698 | 5.61234 | 0.000562 | 0.323358 | 0.322796 | 0.323358 | -67.732937 | 1.460767 | 1.460688 | 1.287075 | -67.225243 | 0.002166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.410440355333812, -0.0001951864414948, -7.85821015011e-05], [-2.2052191590656003, 3.819649228779134, 6.24634617483e-05], [9.47858457194e-05, 2.45219141622e-05, 5.433851294136333]], "pbc": [true, true, true], "a": 4.410... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.487702067237647,0.0,-0.00015745866973423543],[-2.2436779997424616,3.8864448923051067,0.00008426264000102661],[0.0,0.0,5.4950429]],"pbc":[true,true,true],"a":4.48770207,"b":4.48759901,"c":5.4950429,"alpha":89.99892417,"beta":9... | 1.402843 | 1.460767 | [
0.0015675389471095924,
0.15779256933227107,
-0.07875827123117668,
0.22366753660911606,
0.485192736676548,
-0.046820833710709935,
-0.1663582100636762,
-0.20020761791058073,
0.29228086365493194,
-0.05023513164082138,
0.4737784446134328,
0.15160142616037023,
-0.19900922921776468,
0.4572195936... | [
-0.01929172177394654,
0.17497862238476872,
-0.06494766247474591,
0.22737245110691529,
0.5455662156991834,
-0.014422003267466338,
-0.19428230136690317,
-0.24334188415060554,
0.3026828338000085,
-0.08502858301163956,
0.5143519739923071,
0.15749106513252412,
-0.17860341029982865,
0.4869378100... | 6 | 6 | 0.852187 | 2.182902 | 0.919025 | 2.317271 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251201-a035e3ec936047648b41f015f19da122 | La2 Br2 N1 | La2 Br2 N1 | P-3m1 | 164 | 0.009486 | 2026-01-15 23:43:20 | 1,064 | 2.70353 | 2.703945 | 2.934264 | 0.000414 | 0.230319 | 0.230734 | 0.230734 | -29.792887 | 1.175149 | 1.179795 | 0.214722 | -29.990095 | 0.07086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.881629898296783, -0.0070353939386527, 0.0038869531672271], [1.9448887741820826, 3.358843787303071, 0.0198551896669842], [-0.0047946113612633, -0.0051127830140229, 10.022135622100107]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.912088591862296,0.0,0.006139868590537541],[1.9662814985797124,3.3805426561147933,0.024562469035220028],[0.0,0.0,11.0440527]],"pbc":[true,true,true],"a":3.91209341,"b":3.91087393,"c":11.0440527,"alpha":89.64014819,"beta":89.91... | 0.856555 | 1.179795 | [
0.01909506341791824,
-0.03339414907501366,
0.08671601547187775,
0.015328345664862292,
-0.011864042982779766,
-0.07832062690955972,
-0.012684972059484545,
-0.03679231753389173,
0.05818802323250023,
-0.06324998347224826,
-0.05289220214912903,
-0.06044369766661817,
0.11070321945834398,
-0.006... | [
0.014721685023699754,
-0.02713479620948079,
0.0856778867449425,
0.01773195062212322,
-0.013929004383956922,
-0.07483538612774536,
-0.020832028860100625,
-0.045014719902777556,
0.05509505581694243,
-0.06233603898168588,
-0.0520236230284026,
-0.06367488089330346,
0.11301280507953053,
-0.0015... | 6 | 6 | 0.238555 | 0.825462 | 0.220462 | 0.80719 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251109-f03ab82fb59e4c81ae7d79eb06a69b6f | Mo1 W2 Se6 | Mo1 W2 Se6 | P3m1 | 156 | 0.000079 | 2026-01-16 04:04:53 | 1,064 | 4.366272 | 4.366685 | 3.339132 | 0.000413 | 1.027553 | 1.02714 | 1.027553 | -63.16025 | 0.100166 | 0.100202 | 0.022446 | -63.086552 | 0.053928 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2885601621367035, 3.9935329237e-06, -0.0047826836013555], [1.6443804521973504, 2.8480260013438747, -0.0047645897247694], [0.0467412779456132, 0.014912758606502, 20.18879692883913]], "pbc": [true, true, true], "a": 3.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.32498932169451,0.0,-0.01162969091578437],[1.6625919273922873,2.879476779868745,-0.010140650782021931],[0.0,0.0,22.4783196]],"pbc":[true,true,true],"a":3.32500966,"b":3.32501147,"c":22.4783196,"alpha":90.17474147,"beta":90.200... | 0.074271 | 0.100202 | [
-0.03112604234912735,
0.0704144811911863,
-0.048093843067013475,
0.12522389189405592,
0.16786841917685275,
-0.033987063330948517,
-0.0846106273843447,
-0.04882960836772495,
0.08892466830144197,
-0.07878151717507463,
0.012891889117642882,
-0.02147843656228244,
0.06194785030059277,
0.2296956... | [
-0.03275522822467669,
0.06564212990337762,
-0.030971132818548255,
0.1133317708685237,
0.1730311868066295,
-0.0025693289669533664,
-0.0971913862929135,
-0.0635340205804617,
0.07380458357484833,
-0.07462790842652835,
0.0021975212738029586,
-0.03151082380050098,
0.0655048753185616,
0.22863337... | 6 | 6 | 0.822212 | 0.067705 | 0.841583 | 0.073893 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-cb0954b489ac4d2fa2a830106b68f802 | Hf2 S4 | Hf2 S4 | P6_3mc | 186 | 0.000044 | 2026-01-15 21:00:09 | 1,064 | 3.643542 | 3.643227 | 2.792785 | 0.000316 | 0.850442 | 0.850758 | 0.850758 | -45.831783 | 0.060834 | 0.060839 | 0.023382 | -45.894745 | 0.041191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.614893102362577, -0.0006578990713358, -0.0078014702570088], [-1.8069200355391541, 3.130881425532656, -0.0075209242307162], [-0.001119092903188, 0.0070082379674814, 11.909311047008213]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6430980380195743,0.0,-0.008433729825415738],[-1.8204496917249529,3.1544862662417223,-0.009834165376338416],[0.0,0.0,13.13950767]],"pbc":[true,true,true],"a":3.6431077999999997,"b":3.64210343,"c":13.13950767,"alpha":90.1547064... | 0.048351 | 0.060839 | [
-0.08415736034123002,
0.10071795690007142,
0.045524439385175815,
0.1395729143305541,
0.04276172324053786,
-0.10329957005917718,
-0.11293621204543393,
-0.006321450435871211,
0.062372018828090604,
-0.052702341974942606,
0.03880378240083864,
-0.05140745642849557,
0.19665688948816837,
0.045425... | [
-0.08098076234598169,
0.10648196648260294,
0.03565354975799706,
0.13626018775452042,
0.03869950105133147,
-0.08386805399306548,
-0.12016530750156257,
-0.020517593936469663,
0.06332467941093795,
-0.03943158358462877,
0.0451437194420446,
-0.06105984335500165,
0.19474547137234618,
0.051918990... | 6 | 6 | 0.724981 | 0.107205 | 0.811417 | 0.132622 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251120-86620817a4f0408a907b579ee05cd5a8 | Ta2 Nb10 | Ta2 Nb10 | P4/mmm | 123 | 0.000035 | 2026-01-16 08:42:07 | 1,064 | 2.39921 | 2.399916 | 2.612953 | 0.000706 | 0.213038 | 0.213743 | 0.213743 | -125.590129 | 3.369838 | 3.370993 | 4.495545 | -124.753326 | 0.004999 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2827804441452533, 1.8253719299e-06, 3.35875012666e-05], [-4.46789086971e-05, 3.28273915890133, 0.0002080072748359], [7.47996115518e-05, 0.0007816347209231, 19.29823346592497]], "pbc": [true, true, true], "a": 3.282780... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3177065899262694,0.0,0.00002211851508089551],[-0.00004699672213457243,3.317709078859501,0.00007320517122788822],[0.0,0.0,19.92778229]],"pbc":[true,true,true],"a":3.3177065899999993,"b":3.31770908,"c":19.92778229,"alpha":89.99... | 3.745459 | 4.495545 | [
-0.31905194291988853,
-0.34251414554325893,
0.009501304085506099,
0.16457389910516815,
0.04907718399781954,
0.0820385362037854,
0.1891921189709613,
-0.24864273770506895,
0.1287322553857033,
-0.0690994022774631,
0.3760053396318646,
0.06509685365099017,
-0.22561954234083123,
-0.0122892108051... | [
-0.33914589641100346,
-0.37939593572904906,
0.011252537524271624,
0.15643789050592263,
0.0911334523285769,
0.08719642465504683,
0.19029336799203125,
-0.29947812591891526,
0.10233942082154845,
-0.06694689359448601,
0.41312646514929247,
0.08099368933118355,
-0.23690246527605255,
-0.033042052... | 6 | 6 | 0.944285 | 2.807261 | 0.97641 | 2.759875 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-56ee27688da44e55a4fff45b8401bd98 | Ta2 Nb4 | Ta2 Nb4 | P-3m1 | 164 | 0.000095 | 2026-01-15 23:49:03 | 1,064 | 4.936356 | 4.935487 | 5.079801 | 0.000869 | 0.144314 | 0.143445 | 0.144314 | -64.563039 | 1.817859 | 1.818058 | 1.118873 | -64.134117 | 0.004396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.621623440098242, -0.0001081856525682, 0.0002019534847963], [-2.3106423350992085, 4.002641670097045, -0.0003324235584088], [-0.0002062691105319, 0.0004854661119483, 5.63326131793803]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.693869914892338,0.0,0.0003765989829211793],[-2.346667757131627,4.065390083882829,-0.0007727467160345117],[0.0,0.0,5.75240241]],"pbc":[true,true,true],"a":4.69386993,"b":4.69406505,"c":5.75240241,"alpha":90.00943215000001,"bet... | 1.58493 | 1.818058 | [
-0.3186409546495506,
-0.33657288882901054,
-0.003970115570005058,
0.15308804445271687,
0.008831420891774236,
0.07953915984417878,
0.19375867443825212,
-0.24552335921815308,
0.11150141677548182,
-0.04876372087307438,
0.41595457283858434,
0.09388102660809067,
-0.21557277810079498,
-0.0034426... | [
-0.3405181655281271,
-0.3713500004250742,
-0.0037511378914125647,
0.14456913391626022,
0.045328228613169014,
0.08198515203517823,
0.1953463157553181,
-0.2980589211489156,
0.08500398186210933,
-0.04671093541705942,
0.45656175926330517,
0.11308444676296613,
-0.22898429728173408,
-0.024822168... | 6 | 6 | 0.862353 | 2.654552 | 0.854377 | 2.603137 | crystal-diffusers | test_08-25_11-04/epoch=209-step=3360.ckpt |
cd-251029-034be8e703c74521824f1cb064f29add | In6 P6 | In6 P6 | P6_3mc | 186 | 0.000068 | 2026-01-15 20:43:07 | 1,064 | 3.118135 | 3.117651 | 3.0647 | 0.000484 | 0.052951 | 0.053435 | 0.053435 | -50.005993 | 0.2019 | 0.202107 | 0.2102 | -51.447624 | 0.004385 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.213679304621155, 1.6264417462e-06, 6.53279310927e-05], [-2.1082369043995, 3.649382517632577, 3.14642078943e-05], [0.0004633141081282, 0.0003723127336128, 20.664655145063232]], "pbc": [true, true, true], "a": 4.2136793... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.214724869899344,0.0,-0.000029128615897590835],[-2.1087614549140534,3.6500193745814493,0.000012991421792520016],[0.0,0.0,20.66281448]],"pbc":[true,true,true],"a":4.21472487,"b":4.21539041,"c":20.66281448,"alpha":89.99982342,"b... | 0.204736 | 0.2102 | [
-0.02777549575979942,
0.012139044444802786,
-0.030617451781093957,
0.05345036651892271,
-0.0891243592553962,
0.06950719786808597,
0.025638003696962935,
-0.06819071978399466,
0.15931092174388325,
-0.026385158165591335,
0.05987012313076829,
-0.2695661746441324,
0.14064628609393057,
-0.002501... | [
-0.027743977712103282,
0.012130307978925165,
-0.03063967981167562,
0.05343139628315421,
-0.08914377792719969,
0.06954652048074197,
0.025612758917021413,
-0.06822070168203512,
0.1593396794077663,
-0.02642399037202114,
0.05987934475948836,
-0.26960116426453967,
0.14065637894520464,
-0.002476... | 6 | 6 | 0.122878 | 0.197956 | 0.122795 | 0.197838 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251121-35aaede0aeda413eb6358c04dde25500 | Rb3 Tl3 Te3 | Rb3 Tl3 Te3 | P-62m | 189 | -0.000101 | 2026-01-15 18:33:59 | 1,064 | 2.826867 | 3.461943 | 3.457545 | 0.635075 | 0.004398 | 0.630678 | 0.635075 | -24.940993 | 0.975284 | 0.364073 | 0.364854 | -25.447607 | 0.047255 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.711603479112951, -0.0001804342816092, -0.000460869314129], [-0.0001559853232319, 7.451612073458049, -4.304798677003059], [0.0008887650489482, 0.0007460982583533, 8.610760506741675]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.303786830906602,0.0,-0.0011239626377856481],[0.00046571825272716813,7.812085798954424,-4.515821574043246],[0.0,0.0,9.03150717]],"pbc":[true,true,true],"a":5.30378695,"b":9.02337682,"c":9.03150717,"alpha":120.03030901999998,"b... | 0.568071 | 0.975284 | [
-0.007794546492167593,
-0.05404888945346618,
0.017186713719837116,
-0.09722089572944576,
0.08424874135096966,
-0.09165299248323053,
0.029934150370808266,
-0.121401100440093,
-0.0021230478561167854,
-0.0780243439414603,
0.07133418219551646,
-0.15089339145193106,
0.01782843690887677,
-0.0201... | [
-0.006694478443776344,
-0.05354120104101909,
0.017568711301021642,
-0.10210470872031895,
0.0855396493653612,
-0.090204995118817,
0.02929795038084166,
-0.12458644063891512,
-0.004174642341284789,
-0.07773341781381754,
0.07235758592574801,
-0.1521573541575304,
0.01817454557481251,
-0.0176901... | 1 | 1 | 0.374987 | 0.34851 | 0.396006 | 0.346778 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-56ffeb451fd241e2b9933c684fc88739 | K2 Hg2 As2 | K2 Hg2 As2 | P6_3/mmc | 194 | 0.000024 | 2026-01-15 16:19:57 | 1,064 | 6.161379 | 6.127672 | 2.452204 | 0.033707 | 3.675467 | 3.709175 | 3.709175 | -13.946245 | 2.469674 | 2.397052 | 0.02249 | -14.256701 | 0.002128 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.585819025571456, 0.0038173483046776, 5.57612310767e-05], [-2.2971939756392796, 3.9734694733821088, 0.0009678995073657], [-0.0009404919578957, -0.0034782448654785, 10.09184744302857]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.618101324132366,0.0,0.000488793120673193],[-2.31669450508174,3.998586925781065,0.0021372669666666223],[0.0,0.0,10.2549295]],"pbc":[true,true,true],"a":4.61810135,"b":4.62123094,"c":10.2549295,"alpha":89.97350135,"beta":89.993... | 1.629739 | 2.469674 | [
0.07039447701981152,
0.0868631487254078,
0.025688010515782702,
-0.005647313854060264,
0.09689468098618216,
-0.05104426242240584,
0.05722053390389611,
-0.0957704906739747,
0.04664262302267234,
0.005736924586585131,
0.045285454879739735,
-0.16170163667823334,
0.02969160235143047,
0.025514514... | [
0.07061888784778352,
0.0866107382057034,
0.026567905605704868,
-0.006460808579563364,
0.09771226535181961,
-0.04991286720273396,
0.05574046216728263,
-0.09663381406215261,
0.04637384240433192,
0.004152130998200872,
0.0454006302267232,
-0.16464008178272613,
0.03011148033030775,
0.0273337840... | 1 | 1 | 2.962876 | 1.051469 | 3.092555 | 1.039718 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251124-22b5915a5fc44df097d3f44c489ede3f | Li1 Bi1 S2 | Li1 Bi1 S2 | P3m1 | 156 | -0.000652 | 2026-01-16 05:25:16 | 1,064 | 3.382958 | 3.380769 | 3.068357 | 0.002189 | 0.312412 | 0.314601 | 0.314601 | -17.000489 | 0.031688 | 0.031576 | 0.022699 | -16.97086 | 0.010902 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.002009180871178, 0.0006630492908581, -0.0038183199858121], [2.000275938170874, 3.465948853154795, 0.0133760569974652], [0.0001486407883366, -0.0006771143997322, 6.659797033441587]], "pbc": [true, true, true], "a": 4.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.043621690384275,0.0,-0.003929825795542145],[2.020494137395897,3.5033589914898067,0.013774925649731389],[0.0,0.0,6.70199221]],"pbc":[true,true,true],"a":4.043623600000001,"b":4.04426885,"c":6.70199221,"alpha":89.80484813,"beta... | 0.028654 | 0.031688 | [
-0.016544146683480605,
0.10825237498345547,
-0.007498779701589981,
0.059244334576265476,
0.039011962452362076,
-0.1222190429344232,
-0.22541949488869417,
-0.07234898149574312,
0.04826026396807567,
-0.08459205771195534,
-0.02839858559220422,
-0.16113593995239633,
0.1284809454955566,
0.02749... | [
-0.01671718643450372,
0.10858076937068101,
-0.010161170582150148,
0.056734303224665814,
0.041392289035090714,
-0.12117412525308643,
-0.22812911766352253,
-0.0761026282384914,
0.048674246317719105,
-0.0849619885140688,
-0.02838254190941973,
-0.1609611115223643,
0.12995612542218152,
0.029265... | 6 | 6 | 0.243641 | 0.102882 | 0.238507 | 0.108022 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251112-49655fbd9eb04fa3981a931cef0b4859 | Mo1 W1 Se4 | Mo1 W1 Se4 | P-6m2 | 187 | 0.000015 | 2026-01-15 19:21:18 | 1,064 | 4.49553 | 4.495973 | 3.449242 | 0.000443 | 1.046731 | 1.046288 | 1.046731 | -41.54709 | 0.109031 | 0.108964 | 0.025875 | -41.473793 | 0.060915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2914685381323614, 0.0010664307686413, -0.011165880429522], [-1.6462236247887292, 2.8501938273672, 0.009152887713968], [0.017838427245686, -0.0060801673634084, 13.04302446873615]], "pbc": [true, true, true], "a": 3.291... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.325582767444188,0.0,-0.0221512736209136],[-1.6642293855257486,2.880326216289107,0.019040280031199196],[0.0,0.0,14.78919833]],"pbc":[true,true,true],"a":3.32565654,"b":3.32660504,"c":14.78919833,"alpha":89.67205796000002,"beta... | 0.08129 | 0.109031 | [
-0.04254749899150232,
0.0682076691627827,
-0.04846156148305883,
0.12872143256047155,
0.17216810199124413,
-0.034927387730640774,
-0.08641662266786326,
-0.05057513547469159,
0.0901346239619794,
-0.08413472844888102,
0.023757677181245034,
-0.020754503538590752,
0.048947042809238124,
0.224815... | [
-0.043095237713545564,
0.05978521032101077,
-0.02965744168661635,
0.1186004957373945,
0.17662648764353073,
0.001479315502099075,
-0.10219967213665644,
-0.06664731959999963,
0.0719890688307769,
-0.07530120327545574,
0.010593843473133654,
-0.031152833566704435,
0.04998587521457357,
0.2206237... | 6 | 6 | 0.851393 | 0.057544 | 0.850205 | 0.066578 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251207-ef9cb59c96bf429eb04fe5fbd0fc02d3 | Na2 Mo2 N4 | Na2 Mo2 N4 | P6_3/mmc | 194 | -0.0018 | 2026-01-15 16:04:33 | 1,064 | 3.680891 | 3.680937 | 2.565432 | 0.000046 | 1.115505 | 1.115459 | 1.115505 | -60.576394 | 0.34258 | 0.339411 | 0.403538 | -60.747875 | 0.000611 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.94454548645738, -6.33280256862e-05, 1.08685940973e-05], [-1.4726356790022008, 2.5501578172300623, -0.0003769080896798], [-6.4837272687e-06, 0.0011606602147641, 11.491023360501744]], "pbc": [true, true, true], "a": 2.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9603982299726406,0.0,0.00001272754995551052],[-1.480508867242965,2.5637768177007323,-0.0006452459983422803],[0.0,0.0,11.70906646]],"pbc":[true,true,true],"a":2.9603982300000005,"b":2.9605503700000004,"c":11.70906646,"alpha":9... | 0.361843 | 0.403538 | [
0.061161462300512316,
0.038192298781953064,
0.07425577820648734,
0.0056085969122466155,
0.1764284027590419,
-0.1093286156336451,
-0.08500130533273995,
-0.06724221084297935,
0.07759695017227707,
0.0022822787896613073,
-0.06618099564689107,
-0.027032480996732552,
0.03152236770912937,
0.06145... | [
0.06301066986164194,
0.04365542009942859,
0.08602307332766869,
-0.000555961168777392,
0.1855469563280777,
-0.10349958117778787,
-0.0869851642632681,
-0.0710720196384174,
0.07724954793794808,
0.0050215601895680605,
-0.06892744591769384,
-0.029237874448655353,
0.041490655015002466,
0.0644475... | 6 | 6 | 1.020619 | 0.436723 | 1.016935 | 0.39205 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=289-step=11310.ckpt |
mtgn_4208590_Sr2MoN3F | Sr2 Mo1 N3 F1 | Sr4 Mo2 N6 F2 | Cm | 8 | null | 2025-12-31 06:52:19 | 1,064 | 3.337225 | 3.234267 | 2.79063 | 0.102958 | 0.443637 | 0.546595 | 0.546595 | -50.684294 | 0.630928 | 0.081131 | 0.081935 | -50.650757 | 0.082016 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.709912634185574, 0.0011645517099154, -1.0646375724619443], [-0.2988520922984455, 3.95902340728905, -1.0356890773574656], [0.0980297852035394, 0.1651911560264892, 7.328691653909209]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5595619193204375, 0.0011484250816614799, -1.022168385085621], [-0.2769492803642821, 4.17726582173122, -0.9599477545758733], [0.35576224157340824, 0.487799775841558, 7.948119603557734]], "pbc": [true, true, true], "a":... | 0.264665 | 0.630928 | [
0.01516469140785428,
-0.0071517367964397715,
0.08391768483910252,
-0.057175052508924615,
0.04787340659407936,
-0.1102211749753691,
-0.07592620198536483,
-0.017433419842018297,
0.033269556441656606,
-0.0038809089405606218,
-0.015709402609488703,
-0.0462658095880669,
0.022059421061776174,
0.... | [
0.020865885853540607,
-0.0006493735707836304,
0.08357699313144151,
-0.05898192072430437,
0.06333924157114819,
-0.117510559229336,
-0.0801645244806403,
-0.029447749858185126,
0.025563916939574986,
-0.008668972104067951,
-0.014993925920978432,
-0.04238434772699019,
0.042928038060559275,
0.05... | 6 | 6 | 0.193058 | 0.0545 | 0.260534 | 0.059553 | mattergen | mattergen_base |
cd-251207-2d2b7308cb8c44f287ac2f65a5851c40 | Hf1 W7 | Hf1 W7 | P4/mmm | 123 | 0.007263 | 2026-01-16 07:58:16 | 1,064 | 6.747012 | 4.155754 | 4.151656 | 2.591258 | 0.004097 | 2.595356 | 2.595356 | -101.091455 | 1.414485 | 3.707005 | 3.70905 | -100.667709 | 0.00308 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1651960551147673, -0.0001412797792309, -0.0001069134143382], [-0.0004218848684825, 6.358225019389704, 4.37345717719e-05], [0.0002694908632423, -7.89834700708e-05, 6.358479214723832]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.209083620655256,0.0,-0.0002449002416688857],[-0.00014019103176801927,6.451661227275248,0.0001245183516410542],[0.0,0.0,6.45178852]],"pbc":[true,true,true],"a":3.20908363,"b":6.451661229999999,"c":6.45178852,"alpha":89.9988941... | 2.943513 | 3.70905 | [
0.1898465542041737,
0.2274494675122053,
-0.01579960497897458,
0.0937450153596959,
0.3691084853792713,
-0.02441572316133917,
-0.07208678969752387,
-0.17038680532427636,
0.2614812304289901,
0.015278892823726162,
0.3718140484255217,
0.13719417937588285,
0.0018663789029390969,
0.41653432765522... | [
0.1773879638844928,
0.24733618412582617,
-0.016573249752644542,
0.08232537843209389,
0.41653601937492757,
-0.006707562981319144,
-0.09796852099514457,
-0.2144622409849241,
0.2674882998210629,
-0.01220434595253031,
0.41647970762870234,
0.13871573819396188,
0.0046489467170265,
0.441183823810... | 6 | 6 | 0.931454 | 2.618124 | 1.028532 | 2.679299 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=149-step=5850.ckpt |
cd-251207-e06d2a7073a043578b96652bb197bfde | Ta1 W17 | Ta1 W17 | P4/mmm | 123 | 0.00003 | 2026-01-16 07:49:16 | 1,064 | 4.071006 | 1.7371 | 1.736837 | 2.333907 | 0.000263 | 2.334169 | 2.334169 | -233.423173 | 5.369115 | 8.406599 | 8.413311 | -232.459335 | 0.002572 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1532143801184813, -1.97632076447e-05, -2.84301194198e-05], [-4.91357693297e-05, 9.448394131759928, 7.98782898153e-05], [-1.90682390975e-05, 8.50074512815e-05, 9.448536159841307]], "pbc": [true, true, true], "a": 3.153... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.195649619920397,0.0,-0.00002255580906314799],[9.960515698188396e-6,9.593168909993413,-5.2104957653031e-6],[0.0,0.0,9.59342889]],"pbc":[true,true,true],"a":3.1956496199999997,"b":9.593168909999997,"c":9.59342889,"alpha":90.000... | 7.396342 | 8.413311 | [
0.2283222841098036,
0.30199539750066484,
-0.07222052208327999,
0.09140343470224477,
0.42656769188897653,
-0.018606437013614634,
-0.09182267778483479,
-0.1767946465616162,
0.27868172849905865,
0.0036235657256709058,
0.44356725379673373,
0.11846073900033884,
0.03556372147731068,
0.4751655451... | [
0.2152888222253078,
0.3308929355534311,
-0.07239856458476034,
0.07886477642848266,
0.4812361333585339,
0.00413969653418707,
-0.12033103656288999,
-0.227553404332182,
0.2857795089035129,
-0.031142890283196206,
0.4967155430799665,
0.1172187288216796,
0.04236451701991719,
0.5050873216602025,
... | 6 | 6 | 1.115501 | 2.595213 | 1.155474 | 2.748278 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=199-step=7800.ckpt |
cd-251207-dc06ea0c88ce4f00a1505f4afaff8b89 | Mo2 W7 | Mo2 W7 | P-3m1 | 164 | 0.000072 | 2026-01-16 00:03:32 | 1,064 | 5.980528 | 5.968849 | 6.138739 | 0.011679 | 0.16989 | 0.158211 | 0.16989 | -113.034522 | 0.894043 | 0.897585 | 0.723683 | -112.428139 | 0.001506 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.445014702342655, 6.51478226003e-05, 1.34079400931e-05], [-2.2224732572451917, 3.849563863938645, -2.38331485233e-05], [4.02974706602e-05, 8.03494420828e-05, 8.135518486122033]], "pbc": [true, true, true], "a": 4.44501... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.507452519991477,0.0,-8.765398848390835e-6],[-2.2537488976398112,3.903562743140242,-0.000051863983920020045],[0.0,0.0,8.2797588]],"pbc":[true,true,true],"a":4.50745252,"b":4.507458950000001,"c":8.2797588,"alpha":90.00065926,"b... | 0.838437 | 0.897585 | [
0.18622980914738624,
0.2982433657668505,
-0.07634033544110941,
0.129091419326367,
0.47969195170007556,
-0.03797695620507067,
-0.12171565010048242,
-0.18348634052872945,
0.2802180964716982,
-0.017110370229449428,
0.44437304191480453,
0.11656611115383818,
-0.004755699648517899,
0.48837343505... | [
0.1700047625369819,
0.3274122349313831,
-0.0723177090120241,
0.12132686195227207,
0.5406680757741407,
-0.011279542656045036,
-0.15080422011291933,
-0.23285894903081056,
0.28673463250924924,
-0.054844788420916196,
0.49481718063329105,
0.11531402055920004,
0.008266015782123041,
0.52182635420... | 6 | 6 | 1.095776 | 2.427189 | 1.172087 | 2.590061 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=204-step=7995.ckpt |
cd-251027-487805f932ae48059843c73a97d879fd | Mo7 W1 | Mo7 W1 | P4/mmm | 123 | 0.000039 | 2026-01-16 08:02:33 | 1,064 | 7.048119 | 7.050755 | 6.860803 | 0.002637 | 0.189952 | 0.187315 | 0.189952 | -89.643795 | 1.535147 | 1.537417 | 0.807974 | -88.924881 | 0.001426 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.437441929987657, 1.39528330746e-05, 1.2501269334e-05], [2.11316192496e-05, 4.436626220328905, 0.0001554895591863], [-1.23982379881e-05, -3.3861564371e-06, 6.194123444134564]], "pbc": [true, true, true], "a": 4.4374419... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.486008239941476,0.0,0.00002291477736582201],[7.2600503648632995e-6,4.485847307090841,0.0001613920058846533],[0.0,0.0,6.34383556]],"pbc":[true,true,true],"a":4.48600824,"b":4.4858473100000005,"c":6.34383556,"alpha":89.99793861... | 1.293513 | 1.537417 | [
-0.011513959097625051,
0.14714165371192278,
-0.07876640326670022,
0.23029557385071706,
0.48359399431850614,
-0.046642629653684174,
-0.16888519661437673,
-0.1999203844075253,
0.29432253480869686,
-0.051786435689668814,
0.4766756487528066,
0.1550199784177712,
-0.2123196428808503,
0.454890214... | [
-0.032700185858580866,
0.1633435237084202,
-0.06426562128850757,
0.2348978523037256,
0.5434570238188675,
-0.014112112069488592,
-0.1966982759720725,
-0.24240130290996,
0.3053177376676248,
-0.08620362918263057,
0.5163896888700062,
0.16158645352468445,
-0.19144266504347576,
0.48408946347267,... | 6 | 6 | 0.818597 | 2.183767 | 0.877969 | 2.319218 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=299-step=5700.ckpt |
cd-251116-7aafd27435d34081842912b3f4fcd573 | K2 Rb4 Ta2 Se8 | K2 Rb4 Ta2 Se8 | I-42m | 121 | 0.000627 | 2026-01-16 08:44:13 | 1,064 | 2.356315 | 2.361005 | 2.361132 | 0.00469 | 0.000127 | 0.004817 | 0.004817 | -75.326757 | 0.014896 | 0.01565 | 0.01567 | -75.568542 | 0.010097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.996939277325276, 0.0016998893313607, -0.0649068624656432], [-0.0096245875723719, 8.298568944261152, -0.027497067540287], [0.0027378874992283, -0.0004182665066438, 8.299900040580425]], "pbc": [true, true, true], "a": 7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.201330612203995,0.0,-0.06879348012415817],[-0.011675009571457005,8.45109471672226,-0.027572531505321456],[0.0,0.0,8.45255278]],"pbc":[true,true,true],"a":8.20161913,"b":8.45114776,"c":8.45255278,"alpha":90.1869323,"beta":90.4... | 0.015406 | 0.01567 | [
0.02809825550380171,
0.027616611423441455,
0.06267268748897586,
0.006740910817393277,
0.0206392977815252,
-0.050082790511832835,
-0.06869377050835375,
-0.030851411889310003,
0.020637163595287153,
-0.051022721566127076,
0.05733486822032862,
-0.18125048510787856,
0.010557188112714465,
-0.006... | [
0.026980987368348915,
0.027740504452499152,
0.0638866253856354,
0.0033470044766354956,
0.023906502210175196,
-0.045766704350940296,
-0.07267581665006173,
-0.033368239734077584,
0.01799948740283451,
-0.05361075155491539,
0.05738033174565549,
-0.18504490474305202,
0.013428210227559651,
-0.00... | 1 | 1 | 0.019389 | 0.138793 | -0.062228 | 0.129582 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251207-49b1629501e241e0a53305964a88e45f | Ca1 Al2 C2 | Ca1 Al2 C2 | P-3m1 | 164 | -0.004275 | 2026-01-15 22:54:20 | 1,064 | 3.236214 | 3.236213 | 3.398467 | 0 | 0.162254 | 0.162254 | 0.162254 | -28.937752 | 0.035752 | 0.035736 | 0.038488 | -29.011854 | 0.00179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.452691165055261, 0.0005510461950797, 0.0017263093560156], [-1.72660094126712, 2.990107554486143, -0.0008427199730092], [-0.0018704596098951, -0.000488641265192, 6.204768490873282]], "pbc": [true, true, true], "a": 3.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.473017208344318,0.0,0.002791247074360559],[-1.7372455863275986,3.00759189959573,-0.0011380726461163188],[0.0,0.0,6.26524156]],"pbc":[true,true,true],"a":3.47301833,"b":3.47327404,"c":6.26524156,"alpha":90.01877386,"beta":89.9... | 0.036659 | 0.038488 | [
-0.029225988209252707,
-0.10029252105842901,
-0.06495295121112662,
-0.020564481640832716,
0.008891165914694427,
0.15176864902049553,
-0.035317211798322756,
-0.08305130285377722,
0.2324246244772675,
-0.00038570451040717546,
-0.003530151757569433,
-0.18841976078374464,
0.0575823642635712,
0.... | [
-0.028123141933889262,
-0.09866550481540362,
-0.06354016582521485,
-0.022907923627596655,
0.01270708867119819,
0.1531387447437221,
-0.0394939611256996,
-0.08499835828934071,
0.23570665372585467,
-0.005450713440421905,
-0.005106640713581684,
-0.1918847979181052,
0.060087706469569846,
0.2080... | 6 | 6 | 0.194553 | 0.108533 | 0.203191 | 0.098895 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=939-step=36660.ckpt |
cd-251023-b1bb22d6d1b24a9fa6e27734b1ba8590 | Hf8 O2 | Hf8 O2 | I4/mmm | 139 | 0.000924 | 2026-01-16 06:56:46 | 1,064 | 4.73451 | 4.73668 | 7.180505 | 0.002169 | 2.443825 | 2.445995 | 2.445995 | -100.259894 | 4.250387 | 4.248345 | 1.936298 | -100.345634 | 0.004783 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.453329480243198, 0.0002949782248398, -8.09541875477e-05], [3.62680585505e-05, 4.452904095317375, -0.0001790296921568], [3.13743092554e-05, -0.0001804982418934, 8.902193987899814]], "pbc": [true, true, true], "a": 4.45... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.517530398938744,0.0,-0.00009792093897577551],[-0.00026244345628269084,4.517465291467007,-0.00009065557089375656],[0.0,0.0,9.04315797]],"pbc":[true,true,true],"a":4.5175304,"b":4.5174653,"c":9.04315797,"alpha":90.0011498000000... | 3.478343 | 4.250387 | [
-0.059029733812802423,
-0.3018951580209883,
0.3192449378298342,
-0.07523289076024811,
0.4070937920168366,
0.014190934452180948,
0.0364131091027419,
-0.07722780604038768,
-0.12168370864271753,
-0.026818934392255654,
0.14497595311963712,
0.04814750465661691,
0.16900269052581463,
0.0835368940... | [
-0.06658747212262985,
-0.3150082812245391,
0.3311052046654873,
-0.07425562552129661,
0.4395135671989516,
0.006388694563983932,
0.04201540015250055,
-0.09160702737533717,
-0.1397677832438054,
-0.023046109685213097,
0.16759528064293924,
0.07595502724212726,
0.15219188746264306,
0.09816745849... | 6 | 6 | 1.856306 | 3.856004 | 1.971723 | 3.825178 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251207-93c56c23241c4ae0b6c28bd28622a8a7 | Na2 W2 N4 | Na2 W2 N4 | P6_3/mmc | 194 | -0.00261 | 2026-01-15 16:14:16 | 1,064 | 3.468874 | 3.469398 | 3.921736 | 0.000524 | 0.452338 | 0.452862 | 0.452862 | -65.295428 | 0.164881 | 0.165893 | 1.450659 | -65.464989 | 0.00461 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9390733384444094, 3.8837811397e-06, 0.0002155621433935], [-1.4698739166755062, 2.545114838696005, -0.0002571806681225], [-0.0011238162575615, -0.0008087065576802, 11.524377166948762]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9553401159259334,0.0,0.0005103995645263828],[-1.478012569614868,2.5593485587583884,-0.0002256079943723805],[0.0,0.0,11.79432779]],"pbc":[true,true,true],"a":2.95534016,"b":2.95546718,"c":11.79432779,"alpha":90.00437371999999,... | 0.593811 | 1.450659 | [
0.10752009371657367,
0.05203166904324151,
0.06938138778769148,
-0.024794696606974344,
0.18662492747438472,
-0.10042882188546297,
-0.07569508152291934,
-0.06951177672293556,
0.051991054847782554,
0.019025825070913098,
-0.11401737169377077,
-0.03576770534186545,
0.07859849145678303,
0.081183... | [
0.10681536209278926,
0.05928279223459933,
0.07812173898698395,
-0.032299009064377326,
0.19441925647340408,
-0.09903593317342577,
-0.07652436148503067,
-0.07494032627255613,
0.05054182398452754,
0.021064903767156216,
-0.11540302888903343,
-0.0363862596321507,
0.08480570542122864,
0.08756984... | 6 | 6 | 0.732725 | 0.721722 | 0.707635 | 0.662941 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=659-step=25740.ckpt |
cd-251023-b320fe5f72834134b6f21101c8279aa2 | Ca2 Br4 | Ca3 Br6 | R-3m | 166 | 0.000015 | 2026-01-15 22:43:14 | 1,064 | 1.884491 | 1.846918 | 1.886427 | 0.037573 | 0.039509 | 0.001936 | 0.039509 | -22.761491 | 0.002733 | 0.002572 | 0.002757 | -22.921356 | 0.038969 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.262078534452944, 0.0044416607875004, -0.0016764825916726], [-0.0190862844435072, 6.227999809770457, -2.5254704345556336], [-0.0010705168406805, 0.0240668729526003, 7.39512969146704]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.317822537178569,0.0,-0.0010709802783119933],[-0.02662539850360935,6.848476158003832,-2.5763898749528926],[0.0,0.0,7.48149254]],"pbc":[true,true,true],"a":4.31782267,"b":7.31711141,"c":7.48149254,"alpha":110.61610678,"beta":90... | 0.002687 | 0.002757 | [
-0.03522257180235545,
0.00904894927614301,
-0.048836148899009064,
0.030325779196177727,
-0.09500289576073417,
-0.051213304489030075,
0.00014009861597175563,
-0.12545048381631319,
0.10433645517152633,
-0.05969952627563014,
-0.10244795692039065,
-0.12654870013861885,
0.1345444665072977,
0.01... | [
-0.040370096466704974,
0.009803921900770562,
-0.052299098802768305,
0.03357941189911114,
-0.0944576492367234,
-0.04504055138675023,
-0.010163281545695855,
-0.13262432574147873,
0.10549998285264633,
-0.058181843741104224,
-0.09940598144769774,
-0.1299174381461415,
0.1344778943344293,
0.0169... | 6 | 6 | 0.036939 | 0.006167 | 0.026671 | 0.011776 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-a2cddf7104a1447793f13207a2dd480d | In2 P2 Se8 | In2 P2 Se8 | I-42m | 121 | -0.000904 | 2026-01-16 08:48:12 | 1,064 | 3.160784 | 3.160475 | 3.213164 | 0.000309 | 0.052689 | 0.05238 | 0.052689 | -46.493836 | 0.270661 | 0.271114 | 0.031962 | -47.367676 | 0.058991 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.384740490219278, 0.0003630673290264, 0.0233122413549929], [-0.0005711516858405, 5.3817320413448515, 0.0025005118406543], [-0.019413389644767, -0.0039010926453822, 11.12675592973694]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.42992493183884,0.0,0.03621367259125218],[-0.0009439308557384809,5.429627526518018,0.0047083363830566416],[0.0,0.0,12.66292796]],"pbc":[true,true,true],"a":5.430045689999999,"b":5.42962965,"c":12.66292796,"alpha":89.95031561,"... | 0.191246 | 0.271114 | [
-0.00768085919411981,
-0.014016708835053493,
-0.06170046056958158,
0.0734698850611822,
-0.03511826145575876,
0.03551223780025694,
-0.047574658190946244,
0.020790237095133234,
0.1639173470395043,
-0.0076085153779548624,
0.00659155482245714,
-0.12250800520260413,
-0.004471114655464004,
-0.00... | [
-0.015646088168986147,
-0.02235942458767205,
-0.06510069351009397,
0.07470590315298044,
-0.03814819276828646,
0.05278488047875646,
-0.05789645230748406,
0.005081605879052887,
0.16659132076341743,
0.0056623841858916306,
0.00276740318583382,
-0.12397111427246721,
-0.0011120339146886288,
-0.0... | 1 | 1 | 0.179253 | 0.188637 | 0.246376 | 0.235529 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251116-c29a0a75fb1b43969c9f98d73a72fcb4 | K1 La1 Te2 | K3 La3 Te6 | R-3m | 166 | 0.000032 | 2026-01-15 22:11:28 | 1,064 | 2.787821 | 2.75686 | 2.512287 | 0.030961 | 0.244574 | 0.275535 | 0.275535 | -18.196006 | 0.030795 | 0.029653 | 0.019584 | -18.282385 | 0.004872 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.688468504880565, 0.001179601882686, 0.0058658396244543], [2.3404144374686933, 3.8554876417153143, 1.2779348607410372], [-0.0077308582041359, 0.0335097559671457, 8.48907452478067]], "pbc": [true, true, true], "a": 4.68... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.72381438111153,0.0,0.010267675500304727],[2.3582722458406495,3.8801020586788235,1.2846084454911433],[0.0,0.0,8.62101024]],"pbc":[true,true,true],"a":4.723825539999999,"b":4.718777260000001,"c":8.62101024,"alpha":74.2027937,"b... | 0.026677 | 0.030795 | [
-0.030818649601885253,
-0.09062875382097443,
0.07237696370441138,
-0.03277619661250267,
0.09199831123599794,
0.03204442757398826,
0.08775635567683893,
-0.07079663381736125,
0.03850892405036546,
-0.04557875125397331,
0.10762487785796726,
-0.10012715220019103,
0.021442357702629217,
0.0273734... | [
-0.030365222188693832,
-0.09188832803676852,
0.07283818009120979,
-0.037979425990768916,
0.09369241681538548,
0.03124310508799163,
0.08305380497369422,
-0.07090728123241558,
0.03741604098992655,
-0.04738529813916364,
0.10578475102820893,
-0.10624558432936487,
0.02360530565712262,
0.0299804... | 6 | 6 | 0.252985 | 0.077153 | 0.270379 | 0.079839 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_1035005_Ta7Sb2Te3Mo5O1 | Ta7 Sb2 Te3 Mo5 O1 | Ta14 Sb4 Te6 Mo10 O2 | Cm | 8 | null | 2025-12-31 06:13:09 | 1,064 | 4.942992 | 4.952244 | 5.073254 | 0.009252 | 0.12101 | 0.130262 | 0.130262 | -163.206306 | 3.258047 | 3.479241 | 3.698406 | -160.433899 | 0.097182 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.273890881101782, 0.0006772532251778, 0.5261940116766792], [1.6877365430022235, 9.989088335633589, -0.0844035108138145], [0.0038927015659069, -0.1430116629313184, 10.48841191394462]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.179950867008087, 0.001152693865327779, 0.5100594696801632], [1.6647397863780975, 10.150827009084843, -0.23276507204715136], [-0.18036275259556014, -0.2532401856941453, 11.311855516989832]], "pbc": [true, true, true], ... | 3.478565 | 3.698406 | [
-0.0716325603536871,
-0.05782998805315551,
-0.04413788257533557,
0.04232563285242555,
0.14457620036729832,
0.07592016183119232,
0.011340933643274494,
-0.12771072599036015,
0.11133613786366942,
-0.04843076176185822,
0.29837332453350524,
0.02688264508392018,
-0.08843597231021863,
0.190731091... | [
-0.08631055287231798,
-0.046287037984058164,
-0.03637057679725754,
0.03955570296551289,
0.19731200241123192,
0.09628604473442554,
0.0075075413097771965,
-0.16095783095265803,
0.09021552765482717,
-0.04885587795717819,
0.3342192704338392,
0.04981877492150885,
-0.08101369073771415,
0.1935795... | 6 | 6 | 0.62755 | 1.970232 | 0.714928 | 2.007209 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251201-a663a06c13ce435286bda64b68b68b3d | W2 Se4 | W2 Se4 | P6_3/mmc | 194 | 0.000008 | 2026-01-15 16:43:17 | 1,064 | 4.152518 | 4.151685 | 3.132804 | 0.000833 | 1.018881 | 1.019714 | 1.019714 | -43.244083 | 0.080674 | 0.080558 | 0.0162 | -43.237015 | 0.038942 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.283057597675244, 0.0001270724529265, -0.0061750691179627], [-1.6416322679979474, 2.8432124214101533, 0.0012297085703204], [-0.0007477799574204, -0.0004722662638607, 14.175386474466452]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3248264720158565,0.0,-0.006273163133950835],[-1.6626267584488474,2.8790621473971685,0.00016426104828364275],[0.0,0.0,15.34405345]],"pbc":[true,true,true],"a":3.3248323899999996,"b":3.32465436,"c":15.34405345,"alpha":89.997169... | 0.059144 | 0.080674 | [
-0.009736430629600522,
0.07952348126883324,
-0.04915479676542886,
0.11774151446360819,
0.16098831503235048,
-0.04002081680675921,
-0.07659990110007815,
-0.04384475751718211,
0.09147994212811235,
-0.07370702586404738,
-0.005839877268264613,
-0.02239946349785643,
0.09132568465122669,
0.24280... | [
-0.01150287410616937,
0.07584199598026789,
-0.03684453551436636,
0.10260373998399736,
0.16470767529577432,
-0.01802474771426359,
-0.0889308751791661,
-0.05837907323183548,
0.08061577105501923,
-0.07518691458289088,
-0.010072897443782832,
-0.024941221769225447,
0.09184118153700999,
0.245813... | 6 | 6 | 0.767182 | 0.105518 | 0.788699 | 0.113502 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251124-2094b700bf8546c4914cb83c3202c815 | Sb2 Se3 | Sb2 Se3 | P-3m1 | 164 | -0.000324 | 2026-01-16 00:39:13 | 1,064 | 5.917273 | 5.923542 | 4.646564 | 0.00627 | 1.276979 | 1.270709 | 1.276979 | -20.061879 | 0.699224 | 0.703245 | 0.746896 | -20.086346 | 0.001796 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.042726839267108, 0.0006602157584789, -1.08544880147e-05], [2.0208351387607117, 3.501675102027011, 0.001341100326304], [0.0016667982388842, 0.0012253976530203, 9.82934976891519]], "pbc": [true, true, true], "a": 4.0427... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.086925479905557,0.0,-0.0007008587807814164],[2.0423502730144683,3.54064951290466,0.0005516932924280331],[0.0,0.0,9.80224643]],"pbc":[true,true,true],"a":4.086925540000001,"b":4.08746791,"c":9.80224643,"alpha":89.9922666800000... | 0.716455 | 0.746896 | [
0.03133515453546013,
0.09527970023942606,
-0.02065600890141361,
0.0795122468236499,
0.12986735655209164,
-0.045706948281134266,
-0.1288174017253866,
-0.03668094035256113,
0.08488414228126226,
-0.11944952668143809,
-0.010417374156157084,
-0.16133301394447144,
0.0743419027011111,
0.044459825... | [
0.032328749440704366,
0.09664240131691212,
-0.019089830100731068,
0.07553952739486916,
0.13347684960208456,
-0.041546538765548355,
-0.13186814427149268,
-0.03897300776514544,
0.08359660324480761,
-0.12303404725151101,
-0.01358465566152397,
-0.1675298536694442,
0.07985951170186671,
0.045195... | 1 | 1 | 1.421349 | 1.258098 | 1.429655 | 1.285019 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-45dacbe20cc44500909536006e98faf5 | W2 Se4 | W3 Se6 | R3m | 160 | 0.000032 | 2026-01-16 01:51:33 | 1,064 | 2.117949 | 2.117833 | 1.639517 | 0.000116 | 0.478316 | 0.478432 | 0.478432 | -43.330647 | 0.028424 | 0.028567 | 0.004087 | -43.236134 | 0.00021 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2895744715651336, 1.25227301123e-05, 0.0120376639156616], [0.0009705953062469, 5.691702279994427, -0.2572893719130415], [-0.0021319578739872, 0.0146807488372103, 31.771481299598136]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3237516728282537,0.0,0.012256234552989596],[0.0009507766414277205,5.751520855978687,-0.2597759910948122],[0.0,0.0,31.75062568]],"pbc":[true,true,true],"a":3.32377427,"b":5.75738453,"c":31.75062568,"alpha":92.58609144,"beta":8... | 0.020359 | 0.028567 | [
-0.01244312837907089,
0.08350264225770682,
-0.05024775323395947,
0.1193019943969557,
0.16170519383352377,
-0.0431711283793677,
-0.07175977361253884,
-0.0377917108188029,
0.09224012215341158,
-0.07738658874427247,
-0.00481733811954451,
-0.022334918950952465,
0.09545006264673617,
0.244078343... | [
-0.018819337684927103,
0.08561477647919631,
-0.04407472445266867,
0.11055097520523065,
0.16807257029479805,
-0.03645525008841521,
-0.07623488162219079,
-0.04478043771987681,
0.08980457180119693,
-0.08546201000315623,
-0.006163781912218284,
-0.021498470070536724,
0.10019199960058783,
0.2508... | 6 | 6 | 0.755577 | 0.111035 | 0.760128 | 0.117606 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251119-0b2b427e8538452691601f77c2ff4dea | Hf4 C1 | Hf4 C1 | P3m1 | 156 | -0.000323 | 2026-01-16 04:21:36 | 1,064 | 4.288379 | 4.294819 | 4.10753 | 0.00644 | 0.187289 | 0.180849 | 0.187289 | -50.90695 | 3.286137 | 3.274457 | 5.218745 | -50.893032 | 0.005652 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2192389885480335, -0.0021020410064261, 0.0002719049060263], [-1.6063189046604394, 2.7892433243127495, -6.76499058735e-05], [-0.0041958907508385, 0.003053016864716, 10.248745496665988]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2491223776431415,0.0,0.0016169766567306655],[-1.619392447175799,2.813997388844604,-0.0015791105619600663],[0.0,0.0,10.44289064]],"pbc":[true,true,true],"a":3.24912278,"b":3.24669304,"c":10.44289064,"alpha":90.02786724,"beta":... | 3.926446 | 5.218745 | [
0.008559302591075946,
-0.21288035929374266,
0.16428139292267244,
0.03729977150943804,
0.051443175130178154,
-0.007938716445568978,
0.06479478243296424,
-0.1306896088483434,
0.15330068751918052,
0.016016731847589498,
0.08518320455314024,
0.01767670712655654,
0.08952610863864963,
0.127205836... | [
0.010513092361218146,
-0.22134529618313792,
0.17129831696449468,
0.03357594280756238,
0.05808847288048653,
-0.012095412089235352,
0.06539119044057351,
-0.14200087566527936,
0.14653221488370943,
0.01600860885713399,
0.09262125128932404,
0.0242989373556955,
0.08820653816132037,
0.13639165907... | 6 | 6 | 0.397433 | 3.710526 | 0.390944 | 3.638208 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251112-dd7a6c826373401185abe57375dad00e | K1 Te1 Au1 | K1 Te1 Au1 | P-6m2 | 187 | 0.000072 | 2026-01-15 19:01:04 | 1,064 | 3.778222 | 3.78666 | 2.185392 | 0.008438 | 1.601268 | 1.59283 | 1.601268 | -9.426258 | 0.79143 | 0.783897 | 0.006246 | -9.542475 | 0.002732 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.707084590215801, 0.0104786781982737, -0.0005423414893977], [2.3370503072580133, 4.082801282206099, -0.0001343306625322], [0.0021359914493279, -0.0003595547841244, 4.93509491121984]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.764263306294029,0.0,-0.002589455843767988],[2.3562352773491937,4.134664666250152,-0.0008426728683590115],[0.0,0.0,4.98771987]],"pbc":[true,true,true],"a":4.76426401,"b":4.75891766,"c":4.98771987,"alpha":90.01014549999998,"bet... | 0.527191 | 0.79143 | [
0.024723796625171674,
-0.0183433601012695,
0.04746176796790975,
0.011098687822952202,
0.10312565480239629,
-0.01125658846121494,
0.05289618662348607,
-0.14645480264440933,
0.0694940176914685,
0.019559347256481844,
0.10184120970387713,
-0.10369252915113036,
0.07839523123425014,
0.0479468879... | [
0.027015627862683977,
-0.016814411580611793,
0.04868849285407848,
0.007973757451631707,
0.10598945668019483,
-0.007694989252884282,
0.050580472563887424,
-0.14821030302391172,
0.06844694745619838,
0.017862218578185606,
0.10056426117790086,
-0.10845107041658582,
0.08082425827113715,
0.05028... | 6 | 6 | 0.176919 | 0.293726 | 0.189805 | 0.299291 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251116-91e6616772e345ea86b67af267c47562 | Ta1 Mo15 | Ta1 Mo15 | P4/mmm | 123 | 0.000015 | 2026-01-16 08:16:29 | 1,064 | 6.280732 | 5.54394 | 5.545426 | 0.736792 | 0.001485 | 0.735306 | 0.736792 | -176.562742 | 4.48591 | 3.493734 | 3.492771 | -175.135742 | 0.003432 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1437168789279224, 4.2413787615e-06, -1.62167668222e-05], [-3.36123709685e-05, 8.840697066432352, -0.0012451626977764], [-3.69102101949e-05, 0.0010676809845464, 8.840641472097518]], "pbc": [true, true, true], "a": 3.14... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.176365829998505,0.0,-3.0818007538984508e-6],[-0.00004560042415771302,8.986897802338774,-0.00235111903000486],[0.0,0.0,8.98661295]],"pbc":[true,true,true],"a":3.17636583,"b":8.98689811,"c":8.98661295,"alpha":90.01498951,"beta"... | 3.824138 | 4.48591 | [
-0.05591632944747157,
0.08761820713712644,
-0.0750359737568986,
0.23539025646876474,
0.43777402001928983,
-0.03885600001764691,
-0.16621336069366155,
-0.20632582823999268,
0.29198484271002156,
-0.04637938351522452,
0.48612587342452074,
0.16393225146125848,
-0.25349057718388524,
0.424945353... | [
-0.07447804670467273,
0.09854359806668397,
-0.06077038023091899,
0.2393113790568383,
0.49056281222317133,
-0.009292315723195678,
-0.19219262223892802,
-0.24664075030692376,
0.3028549309153311,
-0.07507602347411979,
0.5224538441572989,
0.1714837790927225,
-0.23537561985308758,
0.44833989021... | 6 | 6 | 0.746332 | 2.506485 | 0.784857 | 2.601789 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-f1322a553e3948ccab7e66c148d8f64c | Ga2 P2 | Ga4 P4 | F-43m | 216 | 0.000021 | 2026-01-15 15:35:45 | 1,064 | 3.626152 | 3.625472 | 3.525197 | 0.00068 | 0.100275 | 0.100955 | 0.100955 | -18.202014 | 0.04775 | 0.047415 | 0.044877 | -18.491207 | 0.000734 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8900358109815083, -0.0001467003326604, 0.0009559864803091], [0.0003446823578814, 3.890983605713328, 0.001353224400444], [-0.0011794980153587, -0.0017375864016125, 5.497396426438452]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8838371677121324,0.0,0.001789558061014658],[0.0004909451447448248,3.892535401382192,0.002583974884947338],[0.0,0.0,5.49821334]],"pbc":[true,true,true],"a":3.8838375799999993,"b":3.8925362900000002,"c":5.49821334,"alpha":89.96... | 0.046681 | 0.04775 | [
-0.06516240795458092,
0.006172932754957602,
-0.0894895085991452,
0.06517897211598589,
-0.13183339966473684,
0.1322369216336363,
0.0049442445024949384,
-0.003643424377215161,
0.2069127529990367,
0.04656712924451799,
0.046524924161002956,
-0.17179199258865224,
0.13544845239934183,
0.06692237... | [
-0.06516883078032325,
0.006171069573407829,
-0.08941445046072304,
0.06526031307225652,
-0.1317879557543588,
0.13207414002225706,
0.005039865569190619,
-0.0034699324874515707,
0.20677479135169458,
0.046708903876063836,
0.04646242591916527,
-0.17173245170810125,
0.13546401364621685,
0.066786... | 6 | 6 | 0.092893 | 0.09136 | 0.092788 | 0.091667 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251119-e9cd22ba5bb4417f8dcdbbf9fe3b19db | K2 Hg2 Sb2 | K2 Hg2 Sb2 | P6_3/mmc | 194 | 0.000016 | 2026-01-15 16:58:18 | 1,064 | 6.01113 | 6.012878 | 2.629428 | 0.001748 | 3.38345 | 3.381702 | 3.38345 | -12.941005 | 2.231968 | 2.23714 | 0.038621 | -13.239253 | 0.001524 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.863118157360261, -0.0035696231296996, 0.0004797362465818], [2.4342899629451917, 4.2090869270739715, 0.0021297598146573], [-0.0010798606437688, -0.0056486665565451, 10.277714677026013]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.906482606931931,0.0,0.0010056855282046845],[2.459114175656014,4.248161564914946,0.004743634730812926],[0.0,0.0,10.44498248]],"pbc":[true,true,true],"a":4.90648271,"b":4.908578379999999,"c":10.44498248,"alpha":89.9446295299999... | 1.502576 | 2.23714 | [
0.08013654058129523,
-0.00326807070610668,
0.03023330502326482,
0.01983556886057006,
0.14002433411951418,
-0.10230922141051461,
0.06263943519085634,
-0.09878032177352326,
0.033406459766472496,
-0.05364877795515668,
-0.025194600380193378,
-0.18440826717316192,
-0.0019625671328350317,
-0.006... | [
0.0801943697411574,
-0.0026761270257629963,
0.0312400849490605,
0.018200676075375316,
0.14122428310560733,
-0.10087594491451975,
0.06133768261751767,
-0.10033411184853926,
0.03305243313119486,
-0.05428287575885462,
-0.025795184763742193,
-0.18728491973595743,
-0.001960083476011641,
-0.0045... | 1 | 1 | 3.830702 | 1.203971 | 3.775363 | 1.198114 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251116-05eb1194b5284292895170daf9cbc42f | Mo1 W2 Se6 | Mo1 W2 Se6 | P3m1 | 156 | 0.000012 | 2026-01-16 02:46:02 | 1,064 | 4.376765 | 4.377163 | 3.351976 | 0.000399 | 1.025187 | 1.024788 | 1.025187 | -63.17131 | 0.101342 | 0.101287 | 0.023374 | -63.092007 | 0.059901 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2877107391928635, 8.27770380074e-05, -0.0083863144060261], [-1.6438404434006308, 2.8473649275013293, 0.0030109689307708], [-0.0021222722628978, -0.0225701643875016, 20.09059556042956]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3250683343937326,0.0,-0.009038866725055692],[-1.6626018472269177,2.8796176578758104,0.002112660484387259],[0.0,0.0,22.72317306]],"pbc":[true,true,true],"a":3.32508062,"b":3.3251236399999997,"c":22.72317306,"alpha":89.96359638... | 0.075334 | 0.101342 | [
-0.0319978324238395,
0.07245494634687656,
-0.0487568919228244,
0.12525255443885283,
0.1687088795310091,
-0.03700288549357225,
-0.08264485172711085,
-0.04781647289857579,
0.090789097011289,
-0.08118270339570634,
0.013988417358154738,
-0.021271622726611945,
0.06366318185157677,
0.23104448909... | [
-0.03253014142430315,
0.06503443783097855,
-0.031417892953428485,
0.11255522360662175,
0.1724737779729471,
-0.0034410946344906384,
-0.09808859237860487,
-0.06375346620587627,
0.07359002786645373,
-0.07510342159870201,
0.003575440270861473,
-0.0292585472722605,
0.0644246982327695,
0.2282605... | 6 | 6 | 0.821635 | 0.068779 | 0.84106 | 0.074642 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251105-f4f8eb9dd159495c9ac2a852a97562a2 | W3 Se6 | W3 Se6 | P3m1 | 156 | 0.000085 | 2026-01-16 03:26:32 | 1,064 | 4.282526 | 4.283017 | 3.309051 | 0.000492 | 0.973966 | 0.973475 | 0.973966 | -64.85654 | 0.087332 | 0.087392 | 0.020429 | -64.849052 | 0.041239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.286075832512683, -0.000242888145572, 0.0072800413184804], [-1.6429619384073297, 2.845921346296721, -0.01143170705488], [-0.0190954455843461, 0.0253941782207271, 20.070468215218522]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3240839320843865,0.0,0.011564933411172087],[-1.6617467445844574,2.8787016164672368,-0.01686392507650299],[0.0,0.0,21.83959853]],"pbc":[true,true,true],"a":3.3241040499999994,"b":3.3239448899999995,"c":21.83959853,"alpha":90.2... | 0.065051 | 0.087392 | [
-0.007791566551183144,
0.0754870524862611,
-0.047713446835722144,
0.11717526595177853,
0.16009199573265087,
-0.03525951082531631,
-0.08117758657164469,
-0.04838090511754864,
0.08904755808303327,
-0.06915152254799205,
-0.008465306262175237,
-0.022969923800456357,
0.0872306636128848,
0.24074... | [
-0.009453100939962877,
0.07079309407016982,
-0.0317950712280113,
0.10483121332298574,
0.16407495081321535,
-0.005469860731474939,
-0.09399956252232139,
-0.06266436975030769,
0.074647767130229,
-0.06653965424592682,
-0.017645036758707617,
-0.0314999564567419,
0.08910991965831422,
0.24146494... | 6 | 6 | 0.776534 | 0.098812 | 0.802052 | 0.102155 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251124-76efdf10c8c448cd98d297b8dc7adeef | Sb2 Se2 S1 | Sb2 Se2 S1 | P-3m1 | 164 | -0.000273 | 2026-01-15 23:28:17 | 1,064 | 5.343507 | 5.338482 | 4.313539 | 0.005025 | 1.024943 | 1.029968 | 1.029968 | -20.66333 | 0.677542 | 0.719924 | 1.227484 | -20.679443 | 0.004644 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9927749132629646, -0.0008688463296787, -0.0116320371183519], [1.9960146384743314, 3.461328814987466, -0.0299745806067399], [-0.00330233499897, -0.0048078949156366, 9.713374434614314]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.028006657854448,0.0,-0.010297309992180804],[2.0143841596494747,3.4931737361950512,-0.027629837545063436],[0.0,0.0,9.73051205]],"pbc":[true,true,true],"a":4.02801982,"b":4.03246447,"c":9.73051205,"alpha":90.39258510000002,"bet... | 0.874983 | 1.227484 | [
0.005037658739697315,
0.1316165119733711,
-0.025417379434305963,
0.08729650042496032,
0.10187368625378401,
-0.06395664751959898,
-0.15788274323459697,
-0.025701849038103984,
0.06612381848090537,
-0.1173634428680187,
-0.026342065414797333,
-0.16620430160149807,
0.07622396104052354,
0.031717... | [
0.005835410214292241,
0.1328465408947812,
-0.024078637513257024,
0.0844384146509646,
0.10478281605146145,
-0.05999145868977447,
-0.16070560403133546,
-0.02801033178229908,
0.0651384359151608,
-0.11977333808776484,
-0.029168784952748543,
-0.17186115625493725,
0.08080921624034063,
0.03213232... | 6 | 6 | 1.295786 | 0.887073 | 1.306573 | 0.906768 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-1241866cf26145618c240962769fab8f | Rb1 Sn1 Bi1 Se3 | Rb1 Sn1 Bi1 Se3 | P3m1 | 156 | 0.000108 | 2026-01-16 03:35:48 | 1,064 | 4.582944 | 4.588006 | 3.97116 | 0.005061 | 0.616846 | 0.611784 | 0.616846 | -23.139523 | 0.337905 | 0.339701 | 0.481157 | -23.304657 | 0.009591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.279805843059184, -0.0039736751239246, 0.002061433297469], [-2.1371477128094396, 3.7092724612656442, 0.0011486655079033], [-0.0067460174539823, -0.0083404480389509, 11.65681791712847]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.327892583625578,0.0,0.004506630495348428],[-2.157679721398577,3.750376793927017,0.0025883403158960634],[0.0,0.0,11.65862849]],"pbc":[true,true,true],"a":4.32789493,"b":4.32676722,"c":11.65862849,"alpha":89.96572476000001,"bet... | 0.386254 | 0.481157 | [
0.06828763900023889,
0.0836336620919777,
0.027661323189677733,
-0.017240059550090572,
0.11329373339005737,
-0.08382681624332806,
-0.15761799829585693,
-0.09263527256885529,
0.07826733983454054,
-0.0735908798479502,
-0.005668686478959438,
-0.20023907041796404,
0.05592260081076364,
0.0425224... | [
0.07052885250995364,
0.08620836355860216,
0.028478422055664237,
-0.0211540813679386,
0.11520503539930521,
-0.08352859371564651,
-0.1606315590052563,
-0.09604509137773592,
0.07653273145625031,
-0.07506928557339777,
-0.007979952499985862,
-0.20475881376344474,
0.058371379764074825,
0.0451095... | 1 | 6 | 0.559125 | 0.204055 | 0.601719 | 0.206357 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251124-4c82c7f7dd1149768e5d5f91d75c7fa9 | Ta1 Nb1 N2 | Ta1 Nb1 N2 | P-6m2 | 187 | -0.00075 | 2026-01-15 18:17:20 | 1,064 | 5.322883 | 5.322856 | 4.494968 | 0.000027 | 0.827888 | 0.827915 | 0.827915 | -43.422936 | 0.941586 | 0.941647 | 0.154717 | -43.033371 | 0.003805 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9347223697981146, -2.96078453712e-05, -8.31250373782e-05], [-1.4674145442703492, 2.5415076858783237, 0.0002146861056459], [0.00020017634865, -0.0002408181138336, 5.765386493236824]], "pbc": [true, true, true], "a": 2.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.965755804149865,0.0,-0.00018627974804586605],[-1.482905916649847,2.5684618699639694,0.0003744070394858741],[0.0,0.0,5.79673584]],"pbc":[true,true,true],"a":2.9657558100000005,"b":2.96580621,"c":5.79673584,"alpha":89.992766909... | 0.679317 | 0.941647 | [
-0.05599212783189614,
0.09400416022411295,
-0.08656654447446135,
-0.057735048603841856,
0.4657240090178828,
-0.03777498179228544,
-0.08270956440078499,
-0.21903413572024918,
-0.019329195482004555,
0.05660354132323242,
0.042679771289781565,
0.07762271378307767,
0.23680196375913187,
0.128879... | [
-0.06864958047802405,
0.10923044100704316,
-0.07373288547145959,
-0.06792598806670724,
0.4964680030405759,
-0.029530674519465238,
-0.07672454015593623,
-0.234250824629101,
-0.03494139695803558,
0.06020659002768397,
0.037602193393725,
0.09615624139821258,
0.25462912770658097,
0.130168670988... | 6 | 6 | 1.032465 | 1.986597 | 1.269065 | 2.067895 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251207-7b5d6491a766449cb2c68ad34ddf872c | Hf2 Nb1 C2 N1 | Hf2 Nb1 C2 N1 | P-3m1 | 164 | -0.00279 | 2026-01-16 00:35:33 | 1,064 | 2.702592 | 2.679812 | 5.840605 | 0.02278 | 3.160792 | 3.138012 | 3.160792 | -63.862402 | 2.012512 | 2.021186 | 3.175604 | -63.577202 | 0.007248 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2038563748649955, -1.57927206599e-05, 0.0002614839677269], [-1.6016381171095033, 2.774518774393343, -0.0004503700767349], [-0.0004045121868599, 0.0005855562880775, 7.832894361078341]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2297506813048367,0.0,0.00043053042399977354],[-1.6145691597328116,2.797426589489379,-0.0007466986026261529],[0.0,0.0,7.89853056]],"pbc":[true,true,true],"a":3.22975071,"b":3.22992719,"c":7.89853056,"alpha":90.01324571000002,"... | 2.403101 | 3.175604 | [
0.08265888907565354,
0.030781482085282308,
-0.06915377116890002,
-0.038750640666933664,
0.2748244260342418,
-0.009385344719844294,
-0.062054623935608316,
-0.13936521050482106,
0.14794280375252497,
-0.02424319418155813,
0.011858083072224931,
-0.0970173747557813,
0.2243408919872237,
0.238541... | [
0.0817561598013657,
0.0411685041010749,
-0.06692611980786502,
-0.04205491083212834,
0.29008830391449103,
-0.0044943551577172015,
-0.061675982093449024,
-0.14800486633636478,
0.14506791079522277,
-0.02272230478208559,
0.009097800986864931,
-0.09622506714183039,
0.23244403975693073,
0.245298... | 6 | 6 | 3.114285 | 2.552191 | 3.566882 | 2.655748 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=529-step=20670.ckpt |
cd-251112-22ba6a531b444087b9aa28aa92e0e91a | Mo2 Se4 | Mo4 Se8 | Cm | 8 | 0.000046 | 2026-01-15 19:25:52 | 1,064 | 3.728027 | 3.728094 | 2.563145 | 0.000067 | 1.164949 | 1.164882 | 1.164949 | -39.935253 | 0.098403 | 0.098401 | 0.010553 | -39.709679 | 0.10949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.295475721844953, -0.0001418348769063, 0.0379442446435018], [1.6477251112851663, 2.8539847318752827, 0.0420517103000781], [0.34847541159436, 0.1173907391174093, 20.237938512908404]], "pbc": [true, true, true], "a": 3.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.326641966952268,0.0,-0.010670438528702416],[1.6632267350386156,2.8808174065300904,0.0017201242828131097],[0.0,0.0,15.90413582]],"pbc":[true,true,true],"a":3.3266590800000007,"b":3.32647487,"c":15.90413582,"alpha":89.970372280... | 0.069119 | 0.098403 | [
-0.07878147981989585,
0.062410278164563376,
-0.04964747294692551,
0.14105928492402298,
0.1841220685999557,
-0.03318725437315633,
-0.08912162273072473,
-0.04742061794755931,
0.08977870178447246,
-0.10095272866787904,
0.05779378477611074,
-0.018029615361654927,
0.01343982052069032,
0.2091156... | [
-0.08605728238438233,
0.06789791075633339,
-0.04462513429238026,
0.1346220645707938,
0.19211172656197875,
-0.026543348064891285,
-0.08820408957591801,
-0.04790122198180783,
0.08734665033581858,
-0.10953064705230103,
0.05796166980869811,
-0.01779956042984418,
0.02330830616817654,
0.21381601... | 6 | 6 | 0.910192 | 0.051887 | 0.930482 | 0.06231 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-8fc6e799c9134eee9d812756d992e442 | Hg3 Se3 | Hg4 Se4 | F-43m | 216 | 0.000023 | 2026-01-15 15:39:54 | 1,064 | 3.297595 | 3.297989 | 2.968571 | 0.000394 | 0.329418 | 0.329024 | 0.329418 | -12.197841 | 1.54872 | 1.541925 | 0.56224 | -12.573295 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.359337646106333, -0.0020036963794752, -0.0050672187128815], [-2.1696752134912973, 3.7813628978768286, 0.0047298090522774], [0.0047239307955705, -0.0032923786862921, 10.68969502084998]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.426540025708443,0.0,-0.00711260242435608],[-2.201356364747176,3.8415526580131636,0.006969184880631538],[0.0,0.0,10.87544734]],"pbc":[true,true,true],"a":4.42654574,"b":4.427589099999999,"c":10.87544734,"alpha":89.90981434,"be... | 1.217628 | 1.54872 | [
0.18257482517103277,
0.10573940460879773,
0.03258942725976539,
-0.0468949111362871,
0.046378685043002986,
-0.07678358583864553,
-0.032904447825359055,
-0.14308574332255994,
0.07458218924143337,
-0.04108558042955666,
-0.09068157121522581,
-0.1826425219753479,
-0.00731462676217369,
0.0385721... | [
0.18433272643801898,
0.11286042388886625,
0.03454947207165797,
-0.05220219470997297,
0.0566580572629271,
-0.06627780808203544,
-0.041651467310516894,
-0.15419565517109007,
0.07469577764108899,
-0.04781195036263816,
-0.09033681143980267,
-0.1946706252623828,
-0.002438785407621867,
0.0402234... | 1 | 1 | 0.237393 | 0.730369 | 0.273389 | 0.888525 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251109-f630584f81c24dbfbb94e3bd90a3e3a0 | Mo7 W1 | Mo7 W1 | P4/mmm | 123 | 0.00001 | 2026-01-16 07:29:05 | 1,064 | 5.249508 | 3.561464 | 3.561244 | 1.688045 | 0.00022 | 1.688265 | 1.688265 | -89.632882 | 4.691944 | 3.094402 | 3.094003 | -88.926704 | 0.000945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.125465585692189, -6.9811298161e-06, -0.0001449885684624], [-1.7707580271e-05, 6.252022561803591, -0.0001044974198846], [-0.0002900279295901, 9.14365982426e-05, 6.251990140776941]], "pbc": [true, true, true], "a": 3.12... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.171820009999999,0.0,7.141272651694264e-8],[-3.8772510520734505e-6,6.343528776883971,-0.00019879182882212953],[0.0,0.0,6.34348729]],"pbc":[true,true,true],"a":3.17182001,"b":6.34352878,"c":6.34348729,"alpha":90.00179552000002,... | 3.626783 | 4.691944 | [
-0.011942497722044983,
0.14670867694853051,
-0.07862704944231698,
0.23088641157652404,
0.48290772574198637,
-0.04633247142815903,
-0.16847796305892038,
-0.19922579445697275,
0.2948789165271386,
-0.05142406819108043,
0.47695465047847513,
0.15579658696732923,
-0.21279145373552627,
0.45486063... | [
-0.03207810510743317,
0.1621774181295113,
-0.064994996836159,
0.235292306066023,
0.5399695721798976,
-0.015350202384289958,
-0.19509624185861985,
-0.23978847386777064,
0.30553366668739984,
-0.08420667696568662,
0.5150203939254856,
0.16196490522330814,
-0.19286141539478416,
0.48272788448526... | 6 | 6 | 0.819195 | 2.187674 | 0.87669 | 2.315653 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-4d8776dbc5394bf4a985586287044da7 | Rb4 Hg1 | Rb12 Hg3 | R3m | 160 | 0.001927 | 2026-01-16 07:13:30 | 1,064 | 1.481891 | 1.476535 | 1.494375 | 0.005356 | 0.01784 | 0.012485 | 0.01784 | -4.296209 | 3.334322 | 3.309132 | 3.323997 | -4.60412 | 0.011431 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.168706782285372, 0.3465956546057646, -0.9049449208739635], [-1.1285260959708565, 7.072973159497384, -0.944910901215961], [0.2578478823330852, 0.3480586527524513, 7.1976930343391725]], "pbc": [true, true, true], "a": 7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.244424181584044,0.0,-1.179966196266171],[-1.4863327646576232,7.072928307089422,-1.251351831854571],[0.0,0.0,7.32817665]],"pbc":[true,true,true],"a":7.33989114,"b":7.33494249,"c":7.32817665,"alpha":99.82279052,"beta":99.251053... | 3.322484 | 3.334322 | [
0.12389704390273501,
-0.09628440545373441,
0.05448461340828472,
-0.08937854908002973,
0.09023845944530802,
-0.11801990083407203,
0.03337093728327197,
-0.14184436104072343,
-0.07645595862850499,
-0.03247676992642074,
0.0006218127316949318,
-0.21903569084821858,
0.04329443302638577,
-0.13544... | [
0.12389792528071826,
-0.09685660240645712,
0.05433769632451872,
-0.08971789030998638,
0.08998887687899773,
-0.11761682091349121,
0.03304857575008163,
-0.14130302274469192,
-0.07672643244011872,
-0.03255005218415517,
0.0007574829001824379,
-0.21942006046334947,
0.04353726906888304,
-0.13577... | 6 | 6 | 0.250332 | 2.252027 | 0.25008 | 2.245464 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.