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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
cd-251023-cb12fd342f434c418d2fb27372325603 | K5 Nb2 N5 | K5 Nb2 N5 | P-1 | 2 | 0.002983 | 2025-11-24 18:15:10 | 1,064 | 2.413014 | 2.204815 | 2.183182 | 0.208199 | 0.021632 | 0.229832 | 0.229832 | -73.637872 | 0.020907 | 0.014423 | 0.013604 | -73.13105 | 0.021187 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.989096286319662, 0.0, 1.066248193234682], [-1.541698921408822, 6.415012563636249, -0.5791372865735583], [0.0, 0.0, 7.06367997]], "pbc": [true, true, true], "a": 6.08326882, "b": 6.623037199999999, "c": 7.06367997, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.989096286319662,0.0,1.066248193234682],[-1.541698921408822,6.415012563636249,-0.5791372865735583],[0.0,0.0,7.06367997]],"pbc":[true,true,true],"a":6.08326882,"b":6.623037199999999,"c":7.06367997,"alpha":95.01651341,"beta":79.... | 0.016311 | 0.020907 | [
-0.05085975365152345,
-0.026680883767572505,
0.03646704886525382,
0.010362647539224001,
0.054462661459168844,
-0.11421985116794225,
-0.008723819637902577,
-0.03359927858630791,
0.0270876447725239,
0.002564555741449509,
-0.0188099532395499,
-0.1346247153039379,
-0.015444517105074272,
-0.024... | [
-0.05324518263121242,
-0.022796452942403917,
0.0394426151977802,
0.007057536151432495,
0.0558598173192681,
-0.11070443613476084,
-0.009204254785358535,
-0.034816286196585625,
0.026127156935590718,
-0.0004064754478564567,
-0.021387723028362348,
-0.1368394640436755,
-0.013595046389231862,
-0... | 6 | 6 | 0.321985 | 0.524581 | 0.334927 | 0.484509 | crystal-diffusers | test_08-25_11-04/epoch=129-step=2080.ckpt |
cd-251023-32a950054a1a43b2821636ea2ef5e559 | Ca1 P2 N4 | Ca2 P4 N8 | Amm2 | 38 | 0.010144 | 2025-11-24 18:12:48 | 1,064 | 2.368729 | 2.3546 | 2.257967 | 0.014129 | 0.096633 | 0.110762 | 0.110762 | -49.828048 | 0.00876 | 0.006498 | 0.003919 | -50.219982 | 0.001291 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.859249866377369, 0.0, -0.0010790810911187], [-0.0352684618607012, 5.701026803966993, -2.3627982036286452], [0.0, 0.0, 4.67293859]], "pbc": [true, true, true], "a": 2.85925007, "b": 6.171366609999999, "c": 4.67293859, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.859249866377369,0.0,-0.0010790810911186636],[-0.035268461860701164,5.701026803966993,-2.3627982036286452],[0.0,0.0,4.67293859]],"pbc":[true,true,true],"a":2.85925007,"b":6.171366609999999,"c":4.67293859,"alpha":112.51123981,"... | 0.006392 | 0.00876 | [
-0.02482992304496581,
0.03960229409013405,
-0.009446151990392048,
-0.07374440522819381,
0.04525690696359173,
-0.00029344867477993996,
-0.07166221281543339,
-0.06992019576884677,
0.036706253889087916,
0.014086952930304956,
0.030762071047826096,
0.059125504440199005,
0.15516834599698723,
-0.... | [
-0.02493387668433655,
0.03976397883974616,
-0.009333492927758062,
-0.07388014418482376,
0.045309279349633524,
-0.0002420323349015382,
-0.07151831051215818,
-0.07000985034436462,
0.036502265226683386,
0.013950305054075402,
0.030888737807687933,
0.05920322639702015,
0.15510651257231337,
-0.0... | 6 | 6 | 0.138014 | 0.000999 | 0.138388 | 0.000772 | crystal-diffusers | test_08-25_11-04/epoch=09-step=0160.ckpt |
cd-251023-4c27aa376f7544d49dc581703f501b6c | Ba2 B2 P2 N6 | Ba1 B1 P1 N3 | P1 | 1 | null | 2025-11-24 18:09:36 | 1,064 | 2.443246 | 2.360471 | 2.374945 | 0.082775 | 0.014474 | 0.068301 | 0.082775 | -87.704332 | 0.01586 | 0.014933 | 0.016295 | -87.861626 | 0.013277 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.625281518552724, 0.0, 1.7577095211500875], [-2.139014073265853, 6.012823153113748, -0.9110062800279218], [0.0, 0.0, 6.54021651]], "pbc": [true, true, true], "a": 4.94800686, "b": 6.44665463, "c": 6.54021651, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.625281518552724,0.0,1.7577095211500875],[-2.139014073265853,6.012823153113748,-0.9110062800279218],[0.0,0.0,6.54021651]],"pbc":[true,true,true],"a":4.94800686,"b":6.44665463,"c":6.54021651,"alpha":98.12392236000001,"beta":69.... | 0.015696 | 0.016295 | [
-0.08670943907081946,
0.08603642880453151,
0.012946613637617546,
-0.006420140595481384,
0.11600128766084163,
-0.005200340951172583,
-0.016988345330469178,
-0.05157844894750552,
0.03073629817582428,
-0.032267248221735656,
0.05039197958683351,
0.04625309345664213,
0.13811098866520954,
-0.015... | [
-0.08715544892987266,
0.08556973272506886,
0.013044032875249757,
-0.007205981105062586,
0.11531508365732694,
-0.005135017125438471,
-0.016887077506029535,
-0.05100214124336675,
0.03197527693255417,
-0.030646139951948745,
0.050770731432495976,
0.04540021533244557,
0.13799266973372384,
-0.01... | 6 | 6 | 0.028535 | 0.093597 | 0.028858 | 0.094258 | crystal-diffusers | test_08-25_11-04/epoch=09-step=0160.ckpt |
cd-251023-832a8cf2ba5e4819851f4bd60b28ab8a | Cs4 | Cs8 | C2/c | 15 | 0 | 2025-11-24 17:49:11 | 1,064 | 1.577119 | 1.543356 | 1.557506 | 0.033763 | 0.01415 | 0.019613 | 0.033763 | -3.410426 | 0.976527 | 0.990277 | 0.952484 | -3.366643 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2630056618371635, 0.0, -1.5452664099328564], [-1.1872171589343417, 8.52481227938818, -3.9869677188377106], [0.0, 0.0, 10.32713332]], "pbc": [true, true, true], "a": 5.48516881, "b": 9.48566395, "c": 10.32713332, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.2630056618371635,0.0,-1.5452664099328564],[-1.1872171589343417,8.52481227938818,-3.9869677188377106],[0.0,0.0,10.32713332]],"pbc":[true,true,true],"a":5.48516881,"b":9.48566395,"c":10.32713332,"alpha":114.85448218,"beta":106.... | 0.973096 | 0.990277 | [
0.0954300273499188,
-0.24638231641157587,
-0.027609120803802952,
-0.17552237106793683,
0.0748151486923573,
-0.09781011810489082,
-0.13726209966831793,
-0.00831778184585201,
-0.25224526763519384,
-0.07801010966257785,
0.0036468290092906567,
-0.14814819222714232,
-0.06809583809312675,
-0.293... | [
0.09537123769178078,
-0.24649519230925165,
-0.0277170602110436,
-0.17549730296097854,
0.0747209113301042,
-0.09788046173955119,
-0.13712763228218616,
-0.008051188922126851,
-0.25234990342664354,
-0.07799553100675463,
0.003691551657414096,
-0.1481047813323889,
-0.0681550328531634,
-0.293389... | 6 | 6 | 0.169124 | 0.924796 | 0.169009 | 0.924332 | crystal-diffusers | test_08-25_11-04/epoch=114-step=1840.ckpt |
cd-251023-40d57d4f45a34a95b776788c8b92034e | Na2 Ca2 B2 N4 | Na4 Ca4 B4 N8 | C2/m | 12 | -0.001843 | 2025-11-24 18:36:44 | 1,064 | 1.9299 | 2.328618 | 1.923777 | 0.398717 | 0.404841 | 0.006124 | 0.404841 | -62.508138 | 0.003964 | 0.007837 | 0.004055 | -62.690155 | 0.005937 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.606526787009758, 0.0, 0.0034320327456726], [-1.78254324121076, 5.411631946857539, -1.6667708721287142], [0.0, 0.0, 7.25633787]], "pbc": [true, true, true], "a": 3.60652842, "b": 5.936442189999999, "c": 7.25633787, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.606526787009758,0.0,0.0034320327456725756],[-1.78254324121076,5.411631946857539,-1.6667708721287142],[0.0,0.0,7.25633787]],"pbc":[true,true,true],"a":3.60652842,"b":5.936442189999999,"c":7.25633787,"alpha":106.30612584,"beta"... | 0.005285 | 0.007837 | [
-0.11394406814760547,
-0.02387957040163772,
0.06099858944803803,
0.00244236641413359,
0.05700403675027321,
-0.0318615396432967,
0.01628479145048416,
-0.023704150057200675,
-0.03850785375223209,
-0.009412186055085777,
-0.017490849461050135,
-0.039898301662864094,
0.07197057796013348,
0.0109... | [
-0.11418100955773733,
-0.023635312181110365,
0.06093639899761037,
0.0023415230959149187,
0.057299253610389025,
-0.031890064636519375,
0.01626348358240439,
-0.0239848664024564,
-0.03860595907680056,
-0.009559241184876891,
-0.017672625453222762,
-0.040131172284662744,
0.07186495980152237,
0.... | 6 | 6 | 0.101223 | 0.125593 | 0.100883 | 0.125599 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-b3de793543314078b813f32d9e0b7dec | Na5 Sn1 P3 | Na10 Sn2 P6 | Amm2 | 38 | 0.00315 | 2025-11-24 18:32:18 | 1,064 | 2.789005 | 3.581233 | 3.423746 | 0.792228 | 0.157487 | 0.634741 | 0.792228 | -29.698922 | 0.146791 | 0.229404 | 0.197065 | -29.859039 | 0.008235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.279658245794, 0.0, -0.0003487028113627], [0.0060340198843139, 6.375563404071392, -4.003153518958519], [0.0, 0.0, 7.52854331]], "pbc": [true, true, true], "a": 4.27965826, "b": 7.52815271, "c": 7.52854331, "alpha": 122... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.279658245794,0.0,-0.00034870281136269166],[0.006034019884313894,6.375563404071392,-4.003153518958519],[0.0,0.0,7.52854331]],"pbc":[true,true,true],"a":4.27965826,"b":7.52815271,"c":7.52854331,"alpha":122.12429577,"beta":90.00... | 0.191087 | 0.229404 | [
-0.1618805297983875,
-0.008652183542337395,
0.08603857328326187,
0.04527769747420402,
-0.03262664627458565,
0.05427435770454565,
0.03978102143627612,
0.036395948391018944,
0.043203954365641374,
0.006619719059511069,
0.02335468004292342,
-0.18559084859135797,
0.1263794425512969,
0.027660545... | [
-0.16234821526989635,
-0.008882720427157108,
0.08647054816618005,
0.04534006187346096,
-0.03288985886944354,
0.05402588708241899,
0.03961415640661606,
0.036789194029672005,
0.04323286555597293,
0.006954049588349919,
0.023763321102969224,
-0.1849624205266926,
0.12586371274497551,
0.02762654... | 6 | 6 | 0.281775 | 0.417301 | 0.276726 | 0.413796 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-aaaea47544254c8ab2812e5b77e2db53 | Cs4 Na4 | Cs4 Na4 | Pmma | 51 | -0.000246 | 2025-11-24 18:31:23 | 1,064 | 0.731918 | 0.723321 | 1.945699 | 0.008597 | 1.222378 | 1.213781 | 1.222378 | -8.498219 | 2.510937 | 3.012772 | 2.410984 | -8.653478 | 0.020339 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.956454732669666, 0.0, -0.0075123504858715], [0.0090528856340785, 7.667939035350082, 0.0136787492647431], [0.0, 0.0, 12.66682892]], "pbc": [true, true, true], "a": 5.956459470000001, "b": 7.66795658, "c": 12.66682892, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.956454732669666,0.0,-0.007512350485871533],[0.009052885634078467,7.667939035350082,0.01367874926474305],[0.0,0.0,12.66682892]],"pbc":[true,true,true],"a":5.956459470000001,"b":7.66795658,"c":12.66682892,"alpha":89.89779088999... | 2.644898 | 3.012772 | [
-0.011623244315837281,
-0.1390806838594379,
0.08303539070667193,
-0.071835297266078,
0.06143864561901068,
-0.042176009539100424,
-0.02582310551079388,
-0.022470263648229762,
-0.13431077330721103,
-0.01909284481290956,
0.003217491317050979,
-0.12669504919082275,
-0.021068555210056815,
-0.20... | [
-0.011560892209706426,
-0.139532277373516,
0.08270651226149081,
-0.07134747324406422,
0.06113512432757695,
-0.04229198579890852,
-0.025592626699634708,
-0.021812613769294477,
-0.13468613860886544,
-0.019049088770262505,
0.0029356678805518093,
-0.1267338973031022,
-0.021268458413480483,
-0.... | 6 | 6 | 0.922534 | 2.867262 | 0.928362 | 2.868845 | crystal-diffusers | test_08-25_11-04/epoch=89-step=1440.ckpt |
cd-251023-5e41511ede6d4f21860964b5a2e0d00b | La3 Ge2 P1 N6 O2 | La3 Ge2 P1 N6 O2 | P1 | 1 | null | 2025-11-24 18:34:43 | 1,064 | 2.264563 | 2.280187 | 2.214123 | 0.015624 | 0.066064 | 0.05044 | 0.066064 | -106.962893 | 0.00669 | 0.007105 | 0.00621 | -107.411171 | 0.009315 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.358403110919998, 0.0, -0.2301701294526841], [-2.6056310930208992, 4.735597750334633, 0.2223422871077844], [0.0, 0.0, 8.17188415]], "pbc": [true, true, true], "a": 5.3633443100000004, "b": 5.4096798, "c": 8.17188415, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.358403110919998,0.0,-0.2301701294526841],[-2.6056310930208992,4.735597750334633,0.22234228710778436],[0.0,0.0,8.17188415]],"pbc":[true,true,true],"a":5.3633443100000004,"b":5.4096798,"c":8.17188415,"alpha":87.64443284000001,"... | 0.006668 | 0.007105 | [
0.03113742906300581,
-0.009347608300159111,
0.008585014497725366,
-0.08105556015091563,
0.11814626194504253,
-0.04989449419144439,
-0.11767149608324304,
-0.0017599836007734357,
0.006490441163356954,
-0.02088314855981804,
0.011387380599092584,
-0.010703148776887042,
0.12835272958036922,
-0.... | [
0.032084709481889635,
-0.010531945414804353,
0.007372999100272819,
-0.08102462991572348,
0.11571487761721617,
-0.050662523116829276,
-0.11803338412251467,
-0.0015251823384160115,
0.007439455690532422,
-0.01928943317836928,
0.011083152968785025,
-0.01169167294923719,
0.12730178793909872,
-0... | 6 | 6 | 0.155366 | 0.028428 | 0.148916 | 0.02943 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-e11f51b15bd4496894ae664de8b96152 | Cs1 Rb1 O1 | Cs2 Rb2 O2 | Cm | 8 | -0.000501 | 2025-11-24 18:28:24 | 1,064 | 2.277217 | 2.363784 | 2.678581 | 0.086567 | 0.314796 | 0.401363 | 0.401363 | -9.594125 | 0.446115 | 0.426118 | 0.331202 | -9.656372 | 0.000975 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.263224409229409, 0.0, -0.2911423282290271], [-2.200813083665877, 3.46078736094802, -1.1663144227770825], [0.0, 0.0, 7.82410826]], "pbc": [true, true, true], "a": 4.27315413, "b": 4.2639086200000005, "c": 7.82410826, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.263224409229409,0.0,-0.29114232822902714],[-2.200813083665877,3.46078736094802,-1.1663144227770825],[0.0,0.0,7.82410826]],"pbc":[true,true,true],"a":4.27315413,"b":4.2639086200000005,"c":7.82410826,"alpha":105.87453564999998,... | 0.401145 | 0.446115 | [
0.04473705937715206,
-0.1450471193953603,
0.022167280312057194,
-0.09326774147332977,
-0.0326030635465944,
-0.07128560962431064,
-0.11213931464673084,
-0.034516616038451964,
-0.1109466663432334,
-0.003033204853797452,
-0.001618351243727047,
-0.13891953718801978,
-0.05026999369246422,
-0.13... | [
0.044884544578682385,
-0.14513063782974242,
0.021967552854325608,
-0.09312518786851225,
-0.03248504751694389,
-0.07148405077679397,
-0.11210008142446926,
-0.034486618222973685,
-0.11081719175400385,
-0.003002414503747275,
-0.00158949340981019,
-0.13898417139825664,
-0.050201387077717124,
-... | 6 | 6 | 0.376232 | 0.365598 | 0.376873 | 0.366843 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-27e9cc281c314314b7be89dcc1775718 | K3 Nb2 W1 N6 | K6 Nb4 W2 N12 | C2 | 5 | null | 2025-11-24 18:29:46 | 1,064 | 3.117655 | 2.625329 | 2.595897 | 0.492326 | 0.029432 | 0.521758 | 0.521758 | -93.795479 | 0.477153 | 0.385037 | 0.541277 | -93.455849 | 0.016091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.482091109032072, 0.0, 0.0088793656528838], [-0.0107456873639971, 5.37866289999464, -2.2717533595605857], [0.0, 0.0, 7.42586112]], "pbc": [true, true, true], "a": 5.4820983, "b": 5.838749299999999, "c": 7.42586112, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.482091109032072,0.0,0.008879365652883765],[-0.0107456873639971,5.37866289999464,-2.2717533595605857],[0.0,0.0,7.42586112]],"pbc":[true,true,true],"a":5.4820983,"b":5.838749299999999,"c":7.42586112,"alpha":112.89740258,"beta":... | 0.467823 | 0.541277 | [
0.007494918545590972,
0.007184685997481742,
0.035773433975947844,
-0.007156920661357741,
0.03674398929380606,
-0.10448793929168675,
-0.049868479292327184,
-0.013667554248477105,
0.07772761142354646,
-0.0030223884910366774,
-0.05285870942125862,
-0.11782706550244437,
-0.009540074877454443,
... | [
0.0038751042829679844,
0.014441217470846554,
0.03817323347655011,
-0.01133450591551189,
0.03853760028664669,
-0.09964889369411156,
-0.052692363710301116,
-0.01898347528412463,
0.07756333075256201,
-0.009810061806769667,
-0.05526415081216456,
-0.11944334440110681,
-0.010280778008747425,
0.0... | 6 | 6 | 0.394164 | 0.653521 | 0.410915 | 0.600478 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-4e8935c202b7421f847550eaf6bbf302 | K4 Rb1 Pb1 O3 | K4 Rb1 Pb1 O3 | P1 | 1 | -0.001947 | 2025-11-24 18:33:46 | 1,064 | 2.385671 | 2.107356 | 2.097728 | 0.278315 | 0.009628 | 0.287943 | 0.287943 | -33.19127 | 0.335 | 0.385032 | 0.41912 | -33.749771 | 0.004352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.032022664163822, 0.0, -0.3036241301041556], [-1.3807382710657679, 5.660379689602832, -3.3621685678532103], [0.0, 0.0, 6.72537996]], "pbc": [true, true, true], "a": 8.037759370000002, "b": 6.72685022, "c": 6.72537996, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.032022664163822,0.0,-0.3036241301041556],[-1.3807382710657679,5.660379689602832,-3.3621685678532103],[0.0,0.0,6.72537996]],"pbc":[true,true,true],"a":8.037759370000002,"b":6.72685022,"c":6.72537996,"alpha":119.98764251,"beta"... | 0.379718 | 0.41912 | [
-0.05821065819085201,
-0.07487573398380337,
0.05993207481938764,
-0.02549801778277848,
0.0005639183873012001,
-0.09304786496237422,
-0.04257538184560414,
-0.03237695140490979,
-0.031083457692570357,
0.012400471372464578,
-0.007027766403359331,
-0.18136820209067295,
0.009336188491034923,
-0... | [
-0.05733588891852938,
-0.0758676581154309,
0.05932163896556914,
-0.0251872807688349,
-0.0001032369487039121,
-0.09318958725292895,
-0.042875726032866886,
-0.03137117402437167,
-0.03089353652712285,
0.01225584693613488,
-0.007028796852708412,
-0.18116539738736234,
0.00908315125522077,
-0.09... | 6 | 6 | 0.277818 | 0.419907 | 0.276813 | 0.432031 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-efedca597eb34d66b3c5a432d5399906 | Cs3 | Cs6 | C2 | 5 | 0 | 2025-11-24 18:17:55 | 1,064 | 1.447515 | 1.460052 | 0.963347 | 0.012537 | 0.496705 | 0.484168 | 0.496705 | -2.545374 | 0.5954 | 0.57337 | 0.732965 | -2.524982 | 0.014332 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5757569249031755, 0.0, -0.2779660053142208], [-2.879444807203453, 4.790876914661856, 0.1450604840592287], [0.0, 0.0, 14.27606784]], "pbc": [true, true, true], "a": 5.58268129, "b": 5.59148876, "c": 14.27606784, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.5757569249031755,0.0,-0.2779660053142208],[-2.879444807203453,4.790876914661856,0.14506048405922867],[0.0,0.0,14.27606784]],"pbc":[true,true,true],"a":5.58268129,"b":5.59148876,"c":14.27606784,"alpha":88.51340377,"beta":92.85... | 0.633912 | 0.732965 | [
0.09394992409177387,
-0.24876317219689426,
-0.02987353422999536,
-0.17479451965611972,
0.07286927492538615,
-0.09952996198706977,
-0.1341187690053486,
-0.0024720337166192576,
-0.25463079719406645,
-0.0776393874507461,
0.004504133179282943,
-0.14705424320470764,
-0.06945116980135724,
-0.296... | [
0.09388848869734517,
-0.24887107401011033,
-0.029976078176559017,
-0.17476419188077774,
0.07278163845239653,
-0.09960815891345491,
-0.13397313826406923,
-0.0022072011545014774,
-0.2547436514883133,
-0.07762139771894468,
0.0045447356993034566,
-0.14700307463603954,
-0.06951070160600709,
-0.... | 6 | 6 | 0.167003 | 0.917178 | 0.166919 | 0.916826 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-252050980b854840ab49404a0d71a87e | Cs2 P2 S6 | Cs4 P4 S12 | C2/m | 12 | -0.000184 | 2025-11-24 18:20:51 | 1,064 | 2.064352 | 2.160872 | 2.128419 | 0.096521 | 0.032454 | 0.064067 | 0.096521 | -44.181913 | 0.006903 | 0.00833 | 0.008128 | -44.379578 | 0.016216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.9788859791304505, 0.0, 0.3638004028325894], [-0.287502268470911, 7.372657708495761, -1.8556462712636457], [0.0, 0.0, 7.59671355]], "pbc": [true, true, true], "a": 5.98994393, "b": 7.60803275, "c": 7.59671355, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.9788859791304505,0.0,0.3638004028325894],[-0.287502268470911,7.372657708495761,-1.8556462712636457],[0.0,0.0,7.59671355]],"pbc":[true,true,true],"a":5.98994393,"b":7.60803275,"c":7.59671355,"alpha":104.1172021,"beta":86.51798... | 0.007787 | 0.00833 | [
-0.04125912965683283,
0.02386666168743965,
-0.09354818435617392,
0.05399518373887269,
-0.06143821355761973,
-0.002813869270064151,
-0.1343560075205745,
0.055634590266968355,
0.026617202266720937,
-0.01973989007265909,
-0.028643850999179522,
-0.06208347976690907,
-0.05476139831094945,
-0.06... | [
-0.041257582291108444,
0.023035927675792427,
-0.09371476299601637,
0.0536348749053713,
-0.061939407093830764,
-0.003011571812440003,
-0.13444776920581908,
0.05544538468138847,
0.026959919191439596,
-0.019544227444744707,
-0.028501125348797552,
-0.06196217680681806,
-0.0551051111180055,
-0.... | 6 | 6 | 0.229184 | 0.011997 | 0.229844 | 0.013064 | crystal-diffusers | test_08-25_11-04/epoch=09-step=0160.ckpt |
cd-251023-40a6b368562d4024acb542bd43eeaf28 | K2 As1 F5 | K4 As2 F10 | Cm | 8 | -0.000972 | 2025-11-24 18:33:47 | 1,064 | 1.564801 | 1.619167 | 1.597029 | 0.054366 | 0.022138 | 0.032228 | 0.054366 | -35.848532 | 0.001278 | 0.001575 | 0.001503 | -36.339687 | 0.010673 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.52783408895753, 0.0, -0.1345811439981509], [0.1033270901138832, 5.1932763484719615, -2.6790702448700783], [0.0, 0.0, 5.83699757]], "pbc": [true, true, true], "a": 4.52983373, "b": 5.84450281, "c": 5.83699757, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.52783408895753,0.0,-0.13458114399815085],[0.10332709011388322,5.1932763484719615,-2.6790702448700783],[0.0,0.0,5.83699757]],"pbc":[true,true,true],"a":4.52983373,"b":5.84450281,"c":5.83699757,"alpha":117.28336073,"beta":91.70... | 0.001452 | 0.001575 | [
-0.031138876758128174,
-0.0013552054076370335,
0.0327100048087976,
-0.03749981447128775,
0.13917324141032109,
0.10439490053618586,
-0.04833225364202283,
-0.01039497484486207,
-0.009272056755777847,
-0.001006618754417498,
0.000594592390460752,
-0.03271923117430191,
0.0660364389338755,
-0.14... | [
-0.03107813117606533,
-0.0013494145592681198,
0.03287070045894169,
-0.03810761980843997,
0.13983253041794128,
0.10488435148950603,
-0.048962614805679414,
-0.011338834573343733,
-0.009433101699940391,
-0.0009537451595952292,
0.0007724128642688857,
-0.032884798686944626,
0.06681106347556563,
... | 6 | 6 | 0.055343 | 0.020902 | 0.055098 | 0.021483 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-04bfb4ad3f05486896145d718784eca8 | Na2 W2 N4 | Na2 W2 N4 | P6_3/mmc | 194 | -0.002588 | 2025-11-24 18:32:01 | 1,064 | 3.531576 | 3.527222 | 4.315595 | 0.004355 | 0.788373 | 0.784019 | 0.788373 | -65.329238 | 0.200081 | 0.189455 | 2.158439 | -65.463608 | 0.006932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.954584036284763, 0.0, 0.0064240171140199], [-1.4766919688738172, 2.5598804560300423, -0.0035729844688764], [0.0, 0.0, 11.79037665]], "pbc": [true, true, true], "a": 2.95459102, "b": 2.95526985, "c": 11.79037665, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.954584036284763,0.0,0.0064240171140199104],[-1.4766919688738172,2.5598804560300423,-0.003572984468876415],[0.0,0.0,11.79037665]],"pbc":[true,true,true],"a":2.95459102,"b":2.95526985,"c":11.79037665,"alpha":90.06927184000001,"... | 0.849325 | 2.158439 | [
0.10746266086452222,
0.05194795418628623,
0.06918520705895324,
-0.024777078868013704,
0.18663060545915255,
-0.10054706571039515,
-0.07568423471749858,
-0.0696130553934815,
0.05190870233446106,
0.019054528308808726,
-0.11400835733697103,
-0.03556026514097378,
0.0784638018707643,
0.081215429... | [
0.10864615431635521,
0.05489246086737043,
0.07370355215601647,
-0.026363690010088744,
0.18790986441160426,
-0.09844852791331087,
-0.07624307289007304,
-0.06854206108046641,
0.05320023769021188,
0.01911505867081818,
-0.1145318605950065,
-0.03963734425101914,
0.0819783129917937,
0.0815555549... | 6 | 6 | 0.733195 | 0.721734 | 0.719564 | 0.708103 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-add78906bbab45e5b7ac3289f8ec3868 | La2 Hg1 Ir1 | La2 Hg1 Ir1 | P-3m1 | 164 | 0.000495 | 2025-11-24 19:01:34 | 1,064 | 3.982395 | 3.984388 | 3.369839 | 0.001993 | 0.614549 | 0.612556 | 0.614549 | -21.377951 | 3.970324 | 3.970145 | 2.885553 | -21.597895 | 0.006778 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.239157407505382, 0.0, 0.015871760020279], [-2.1079487788392277, 3.678840819169967, -0.0168358248707076], [0.0, 0.0, 7.79478936]], "pbc": [true, true, true], "a": 4.2391871199999995, "b": 4.24000015, "c": 7.79478936, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.239157407505382,0.0,0.01587176002027895],[-2.1079487788392277,3.678840819169967,-0.016835824870707648],[0.0,0.0,7.79478936]],"pbc":[true,true,true],"a":4.2391871199999995,"b":4.24000015,"c":7.79478936,"alpha":90.2275057100000... | 3.608674 | 3.970324 | [
0.03464140180708934,
-0.0605042739968596,
0.27224496886321814,
-0.09347544415987533,
-0.08865694534642413,
0.005053674128921305,
0.1323967383642653,
-0.05055642025650729,
0.08162553700794986,
0.03577876320242965,
-0.045346380149524926,
-0.03387060818496735,
-0.024870877800379963,
-0.035030... | [
0.034624351276465716,
-0.059462944539970114,
0.27352608897225955,
-0.09552572741171317,
-0.08988326423848841,
0.006361783235785089,
0.13170660053017696,
-0.050923333752319194,
0.08152801932484874,
0.035253285780157226,
-0.04602038629750277,
-0.03532964203383637,
-0.024751173150732476,
-0.0... | 6 | 6 | 0.704293 | 2.53115 | 0.706304 | 2.541988 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-4b6aa1d4ffa54c94be1dceb9508fa158 | Cs4 P10 | Cs4 P10 | P2/c | 13 | 0.001231 | 2025-11-24 20:03:49 | 1,064 | 3.120282 | 2.61059 | 2.373752 | 0.509692 | 0.236838 | 0.74653 | 0.74653 | -61.905273 | 0.171347 | 0.317304 | 0.077451 | -62.176666 | 0.107791 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.849131251867903, 0.0, -0.7076385070466256], [0.0231434800661148, 8.280280112328025, -0.0239182174174173], [0.0, 0.0, 11.23254462]], "pbc": [true, true, true], "a": 4.90049244, "b": 8.280347, "c": 11.23254462, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.849131251867903,0.0,-0.7076385070466256],[0.023143480066114833,8.280280112328025,-0.02391821741741726],[0.0,0.0,11.23254462]],"pbc":[true,true,true],"a":4.90049244,"b":8.280347,"c":11.23254462,"alpha":90.1655021,"beta":98.302... | 0.188701 | 0.317304 | [
-0.07992396445031032,
-0.09789135455535725,
-0.1058536581951417,
0.0674528761270243,
-0.10435233166782817,
0.12945400518869105,
-0.011120465527633374,
0.07562689287081692,
0.08663021702198416,
-0.007890763724372241,
0.03330715602368729,
-0.1633983492679343,
0.106797571269697,
-0.0156795018... | [
-0.083124041469971,
-0.09634939112557714,
-0.1052521503862213,
0.06978340882612653,
-0.11068069096530252,
0.12488684751387695,
-0.012370589758410452,
0.07741002328716975,
0.08539223040279258,
-0.01161725484291672,
0.03328194284265599,
-0.15837091989655241,
0.1018126314760618,
-0.0176919329... | 6 | 6 | 0.581146 | 0.172049 | 0.605607 | 0.164728 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-b0f5ef7963ab40918ea27dd6fd724955 | Rb2 Te2 S4 | Rb2 Te2 S4 | P1 | 1 | 0.004867 | 2025-11-24 21:02:07 | 1,064 | 2.292369 | 3.569091 | 2.444556 | 1.276723 | 1.124535 | 0.152187 | 1.276723 | -28.652204 | 0.108883 | 0.826205 | 0.112495 | -28.760881 | 0.082976 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.905480282599188, 0.0, 0.0746894612171451], [-0.1387686312706027, 8.358219524598136, -0.973594751699346], [0.0, 0.0, 7.03514371]], "pbc": [true, true, true], "a": 4.9060488499999995, "b": 8.41587649, "c": 7.03514371, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.905480282599188,0.0,0.0746894612171451],[-0.13876863127060265,8.358219524598136,-0.973594751699346],[0.0,0.0,7.03514371]],"pbc":[true,true,true],"a":4.9060488499999995,"b":8.41587649,"c":7.03514371,"alpha":96.64316432999999,"... | 0.349194 | 0.826205 | [
-0.036038730238934155,
0.09113683193348479,
-0.044934751167556894,
0.02852311972737855,
0.002307713973441726,
0.008677356008197048,
-0.06700455693118185,
-0.04357946193800718,
0.010721629831019267,
-0.05426001797564212,
0.008217241615901545,
-0.12065552424415452,
-0.01784110303380399,
-0.0... | [
-0.034022230029235837,
0.0886888292529591,
-0.04614789347969699,
0.026278193119369925,
0.0046799500067629465,
0.011523586820811955,
-0.06595860986254776,
-0.043949503875037536,
0.010015092744085166,
-0.05275633804161739,
0.007292964640833226,
-0.12387611114244096,
-0.015662866197128717,
-0... | 6 | 6 | 0.776042 | 0.162417 | 0.736907 | 0.164851 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-37a2648996964c459b9ae804191caa17 | Ta1 Nb3 C2 | Ta1 Nb3 C2 | Pm | 6 | -0.000079 | 2025-11-24 20:01:03 | 1,064 | 5.659571 | 5.673418 | 3.482335 | 0.013846 | 2.191083 | 2.177237 | 2.191083 | -64.147095 | 2.835833 | 3.321878 | 2.426346 | -63.55827 | 0.003664 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.141953181006917, 0.0, -0.0004268369938281], [0.0003006561687357, 5.442527896984385, 0.0002264543356143], [0.0, 0.0, 4.99587942]], "pbc": [true, true, true], "a": 3.14195321, "b": 5.44252791, "c": 4.99587942, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.141953181006917,0.0,-0.0004268369938280749],[0.0003006561687357485,5.442527896984385,0.00022645433561434625],[0.0,0.0,4.99587942]],"pbc":[true,true,true],"a":3.14195321,"b":5.44252791,"c":4.99587942,"alpha":89.99761602,"beta"... | 2.861352 | 3.321878 | [
-0.05543158720646895,
-0.049669962077668356,
-0.1088069430593916,
0.03602090195897116,
0.15166522765716967,
0.10184421598627265,
0.05509796306052466,
-0.16584004317324832,
0.18815210082283476,
-0.030883886110636877,
0.2221701819371565,
-0.03900764121702185,
0.057977887910561555,
0.25582147... | [
-0.055206144525186955,
-0.05042524656038571,
-0.10884652770559688,
0.035734200815091426,
0.15153516121159186,
0.10199233004576659,
0.054791508334833254,
-0.16599228188803028,
0.18829649144920388,
-0.031142689356963293,
0.2217805410442906,
-0.039288522617482724,
0.05742164169051048,
0.25558... | 6 | 6 | 2.274901 | 3.041716 | 2.271633 | 3.039553 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-c4839a138ffe49acb207676527558f84 | K9 Rb3 O4 | K9 Rb3 O4 | P1 | 1 | -0.000094 | 2025-11-24 19:27:29 | 1,064 | 0.615879 | 0.873428 | 1.063506 | 0.257549 | 0.190079 | 0.447628 | 0.447628 | -44.461408 | 1.296035 | 1.555595 | 1.481467 | -45.086735 | 0.010139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.281766448643103, 0.0, -0.757481174578035], [0.8670059505710409, 9.763570441924493, -1.9521390458547156], [0.0, 0.0, 9.84828086]], "pbc": [true, true, true], "a": 7.321058689999999, "b": 9.99449118, "c": 9.84828086, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.281766448643103,0.0,-0.757481174578035],[0.8670059505710409,9.763570441924493,-1.9521390458547156],[0.0,0.0,9.84828086]],"pbc":[true,true,true],"a":7.321058689999999,"b":9.99449118,"c":9.84828086,"alpha":101.26350555000002,"b... | 1.444366 | 1.555595 | [
-0.04838315643773755,
-0.0863974387483112,
0.06780407583292766,
-0.0009264141257683024,
0.015875361659768522,
-0.10137234775490926,
0.009069099894116054,
-0.03972064646987836,
-0.03797357897338531,
0.050685670085978275,
0.015627359926694756,
-0.17356746659432926,
0.012113065461433864,
-0.0... | [
-0.04739164960120353,
-0.0869739852261895,
0.0671623297538544,
-0.0006450915274934096,
0.015961131406281685,
-0.10119948963559332,
0.009135226521232881,
-0.03938825179148951,
-0.03795897987200218,
0.05102709309650333,
0.015915057470423072,
-0.174294119911603,
0.01204878544250728,
-0.094220... | 6 | 6 | 0.409207 | 1.302689 | 0.409717 | 1.308477 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-6f1203482922471886a2391da9fa2354 | Rb2 As1 F5 | Rb4 As2 F10 | Cm | 8 | 0.002077 | 2025-11-24 21:16:28 | 1,064 | 1.570414 | 1.617561 | 1.597812 | 0.047146 | 0.019749 | 0.027397 | 0.047146 | -35.586981 | 0.001274 | 0.001546 | 0.001439 | -36.066616 | 0.015703 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.748099479501362, 0.0, -0.1649896037653035], [0.1133271365043585, 5.358649106656842, -2.8829767039291077], [0.0, 0.0, 6.0808484]], "pbc": [true, true, true], "a": 4.7509651900000005, "b": 6.086010019999999, "c": 6.0808... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.748099479501362,0.0,-0.16498960376530353],[0.11332713650435854,5.358649106656842,-2.8829767039291077],[0.0,0.0,6.0808484]],"pbc":[true,true,true],"a":4.7509651900000005,"b":6.086010019999999,"c":6.0808484,"alpha":118.27510172... | 0.00142 | 0.001546 | [
0.007517482824887011,
-0.0010151764312381767,
0.03262499504882163,
-0.08360652800155155,
0.14718866483673837,
0.10549988731117399,
-0.06269329306514622,
-0.03609425491419525,
-0.03162107926818089,
-0.0308580948992624,
-0.010241899890972066,
-0.04021866730044112,
0.06483098275271067,
-0.160... | [
0.007618385821849243,
-0.0015826482658082598,
0.032381013856473816,
-0.08418882041162475,
0.1471601830926465,
0.10549593237200353,
-0.06385150602939098,
-0.036586365557765,
-0.0313597660745914,
-0.03002414753704517,
-0.0106704359752288,
-0.041036780239256526,
0.06495770016759043,
-0.159314... | 6 | 6 | 0.061647 | 0.066549 | 0.058481 | 0.067202 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-96b32a74bd8842c283b383a6fdd03a77 | Rb1 Cl3 | Rb1 Cl3 | P-1 | 2 | -0.003601 | 2025-11-24 20:45:02 | 1,064 | 1.82872 | 2.487399 | 1.799864 | 0.658679 | 0.687536 | 0.028856 | 0.687536 | -10.506806 | 0.010855 | 0.027499 | 0.010473 | -10.527398 | 0.013301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.911000656137729, 0.0, 3.27263092912213], [-1.7037307928245065, 6.392205931302524, -1.7587690600950834], [0.0, 0.0, 5.01908772]], "pbc": [true, true, true], "a": 5.901528670000001, "b": 6.84516354, "c": 5.01908772, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.911000656137729,0.0,3.27263092912213],[-1.7037307928245065,6.392205931302524,-1.7587690600950834],[0.0,0.0,5.01908772]],"pbc":[true,true,true],"a":5.901528670000001,"b":6.84516354,"c":5.01908772,"alpha":104.88833363,"beta":56... | 0.016275 | 0.027499 | [
-0.011814338184412103,
0.09495537283481298,
-0.08293840277904364,
-0.0800270817183,
-0.024658334100192133,
-0.07430618256133416,
-0.07636180685840155,
-0.06504256566522526,
0.14600485605352584,
0.05165629610781226,
-0.07290139047516303,
-0.08939599118024219,
-0.022919988104252102,
-0.08306... | [
-0.01113869291631218,
0.09442209840996223,
-0.08271524201460459,
-0.08093348406069495,
-0.02426290091271174,
-0.0737198945360423,
-0.07499870340981364,
-0.06481727073951656,
0.1460721386729975,
0.0519193395409044,
-0.07298502155999095,
-0.09017307790137083,
-0.02370042350413043,
-0.0842081... | 6 | 6 | 0.675153 | 0.074324 | 0.679398 | 0.074511 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-2d8ce6f8b44c491f96922ff3d4cac9aa | K1 Rb3 As2 S6 | K1 Rb3 As2 S6 | P1 | 1 | 0.002384 | 2025-11-24 21:19:17 | 1,064 | 2.09755 | 2.037959 | 2.097378 | 0.059591 | 0.059419 | 0.000172 | 0.059591 | -47.084848 | 0.010846 | 0.008857 | 0.009798 | -47.385643 | 0.045084 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.165255656577564, 0.0, -0.6201264355230661], [-2.179546068514313, 6.661596989657224, -3.286363881331032], [0.0, 0.0, 8.19006108]], "pbc": [true, true, true], "a": 8.18877016, "b": 7.74128433, "c": 8.19006108, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.165255656577564,0.0,-0.6201264355230661],[-2.179546068514313,6.661596989657224,-3.286363881331032],[0.0,0.0,8.19006108]],"pbc":[true,true,true],"a":8.18877016,"b":7.74128433,"c":8.19006108,"alpha":115.12056153,"beta":94.34310... | 0.009834 | 0.010846 | [
-0.022191783334830035,
0.11689684834014312,
-0.027597124885922076,
0.05918458924098877,
0.007704120056528388,
-0.03200694233017035,
-0.10986184527411648,
-0.0015329396176406499,
-0.0139604067638762,
-0.02204708808102178,
-0.004126696051837781,
-0.09228329726921224,
-0.002264270191644846,
-... | [
-0.02176183100568654,
0.11728112009078479,
-0.027990002100682736,
0.05834066505248269,
0.008200501375339809,
-0.03247764636156774,
-0.11028565101598818,
-0.00294337908123167,
-0.013869913563112847,
-0.021588994081069634,
-0.004340964065571812,
-0.09192475425288192,
-0.002560467030815592,
-... | 6 | 6 | 0.219224 | 0.111337 | 0.219263 | 0.1123 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-29d036f64bad451b9279b6903af2a1c7 | K2 Na2 C2 N4 | K2 Na2 C2 N4 | P2/m | 10 | -0.000156 | 2025-11-24 20:29:36 | 1,064 | 1.517268 | 1.892701 | 1.694227 | 0.375433 | 0.198474 | 0.176959 | 0.375433 | -61.160381 | 0.001417 | 0.004121 | 0.002568 | -61.409687 | 0.009666 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.348588878906813, 0.0, 0.0059357471283411], [0.0189359580132224, 5.881037907379905, -1.3163402146150045], [0.0, 0.0, 7.38880911]], "pbc": [true, true, true], "a": 4.34859293, "b": 6.026584190000001, "c": 7.38880911, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.348588878906813,0.0,0.0059357471283411276],[0.018935958013222447,5.881037907379905,-1.3163402146150045],[0.0,0.0,7.38880911]],"pbc":[true,true,true],"a":4.34859293,"b":6.026584190000001,"c":7.38880911,"alpha":102.61638236,"be... | 0.002702 | 0.004121 | [
-0.07197249889387199,
0.05681284786879261,
0.012091218019519531,
0.014211456252260687,
0.13602220809945179,
-0.05167108387779747,
0.11972245199378995,
-0.03434377049381102,
-0.027538226561449282,
0.007170532826094656,
0.041709092542575515,
0.002386082716532767,
0.03974420116853512,
0.06866... | [
-0.07207221483368795,
0.05674442536357027,
0.012170669781899015,
0.013779444122341545,
0.13609532764362645,
-0.05170656171073902,
0.1195299548678695,
-0.034121005310391514,
-0.02722347470913202,
0.007485363825637388,
0.04183325902945133,
0.0026083913823870043,
0.03929694012782596,
0.068540... | 6 | 6 | 0.380514 | 0.104592 | 0.380091 | 0.10585 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-c3ddc9c8f1f34747b6521c0f7eac023c | K4 Sn4 | K4 Sn4 | Cmcm | 63 | 0.006314 | 2025-11-24 20:25:13 | 1,064 | 4.320945 | 2.21011 | 1.989912 | 2.110835 | 0.220198 | 2.331033 | 2.331033 | -21.208241 | 0.839562 | 1.037007 | 0.77624 | -22.048763 | 0.011207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5348367055901, 0.0, 0.0007024813334364], [-0.0013138896876429, 6.903450899610581, -1.8524860663699412], [0.0, 0.0, 10.55858058]], "pbc": [true, true, true], "a": 4.53483676, "b": 7.147680790000001, "c": 10.55858058, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.5348367055901,0.0,0.0007024813334363725],[-0.0013138896876428517,6.903450899610581,-1.8524860663699412],[0.0,0.0,10.55858058]],"pbc":[true,true,true],"a":4.53483676,"b":7.147680790000001,"c":10.55858058,"alpha":105.0209981599... | 0.88427 | 1.037007 | [
-0.06444402331615919,
0.03740168140223739,
0.07048068910921608,
-0.0013074422119838123,
0.12929066077703655,
-0.07879208527337962,
0.06159358898231833,
-0.0780746524687253,
0.04132719301463823,
0.013648921841739412,
-0.00996246868832445,
-0.19742290346226632,
0.010059859402366894,
0.007949... | [
-0.06278267256989496,
0.03768417380390299,
0.0702363368069895,
-0.0023455641336081294,
0.12867019545308347,
-0.07731214109081734,
0.06264871675161945,
-0.07903978688957997,
0.04195737232167583,
0.012881423478202631,
-0.010018243325050294,
-0.19796857450310107,
0.009894991234125244,
0.00756... | 6 | 6 | 2.521181 | 1.106452 | 2.516172 | 1.110982 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-dab914ce24534094934448bd1640a79c | K2 Na4 P2 | K2 Na4 P2 | P2_1/m | 11 | -0.003157 | 2025-11-24 20:12:23 | 1,064 | 2.552894 | 2.578177 | 2.311584 | 0.025283 | 0.266592 | 0.24131 | 0.266592 | -20.398 | 0.376122 | 1.19666 | 1.383121 | -20.978912 | 0.040714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.813717659686075, 0.0, 5.49753607958e-05], [-0.0009188092499104, 6.473477490731757, -3.691702090063171], [0.0, 0.0, 8.03168984]], "pbc": [true, true, true], "a": 4.81371766, "b": 7.45215244, "c": 8.03168984, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.813717659686075,0.0,0.00005497536079583606],[-0.0009188092499104005,6.473477490731757,-3.691702090063171],[0.0,0.0,8.03168984]],"pbc":[true,true,true],"a":4.81371766,"b":7.45215244,"c":8.03168984,"alpha":119.69529624,"beta":8... | 0.985301 | 1.383121 | [
-0.15978023112971562,
-0.0329181724677105,
0.11981400151268028,
0.06343915938429537,
-0.004161979716428531,
0.00227308859117971,
0.058620231823763205,
0.02366437036665811,
0.018706349057535362,
0.03249284372475955,
0.04102853989383629,
-0.1555440762680509,
0.0786953179904652,
-0.0202085907... | [
-0.1582934606678963,
-0.033928448436046005,
0.12031987750163967,
0.06124629707809037,
-0.003970042709156678,
0.003847795757784973,
0.056577480235509965,
0.022556313583688266,
0.018488147353063193,
0.03066172562353388,
0.04026142109025337,
-0.15843830797800762,
0.08084420981248207,
-0.01999... | 6 | 6 | 0.374256 | 0.873694 | 0.345204 | 0.86401 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-92bc6cefc66145ec88f834d240f28fb8 | K4 Ge3 As5 | K4 Ge3 As5 | Pm | 6 | 0.000658 | 2025-11-24 19:29:52 | 1,064 | 3.353858 | 3.023992 | 3.026597 | 0.329866 | 0.002605 | 0.327261 | 0.329866 | -44.13628 | 1.070871 | 0.704152 | 0.872118 | -45.602932 | 0.075265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.015598641221685, 0.0, -0.0133281942338741], [-0.0255357150939054, 7.837741122405353, 0.0250527959464934], [0.0, 0.0, 11.20567134]], "pbc": [true, true, true], "a": 4.015620760000001, "b": 7.83782276, "c": 11.20567134,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.015598641221685,0.0,-0.01332819423387409],[-0.025535715093905394,7.837741122405353,0.025052795946493407],[0.0,0.0,11.20567134]],"pbc":[true,true,true],"a":4.015620760000001,"b":7.83782276,"c":11.20567134,"alpha":89.81685961,"... | 0.88238 | 1.070871 | [
-0.009937139481458366,
0.1122095697115006,
-0.030991808722899583,
0.04519467547166451,
0.11601453552375662,
0.0727741345174635,
0.0024188382733732884,
-0.049311393866883234,
0.06809854714820433,
0.05541543287797596,
0.12840723192476441,
-0.13520354578379465,
0.058023379680344045,
0.0520302... | [
-0.010259437123558118,
0.11029359158270474,
-0.0301154072957452,
0.04579755480352423,
0.11570264096910045,
0.07300118424029801,
0.006006287643351955,
-0.04754011922138444,
0.06790012067914739,
0.055404176211296584,
0.12878964863677525,
-0.1355041156308716,
0.06052169388695972,
0.0528094670... | 6 | 6 | 0.531673 | 0.665036 | 0.620393 | 0.642254 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-f5054be983234fefaec1c3c25370b4b2 | K1 Mg1 In1 P2 | K1 Mg1 In1 P2 | P3m1 | 156 | -0.006149 | 2025-11-24 19:20:58 | 1,064 | 3.378262 | 3.390606 | 2.847198 | 0.012344 | 0.543407 | 0.531063 | 0.543407 | -18.40346 | 0.30455 | 0.317657 | 0.063554 | -18.707865 | 0.011379 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.338237735347448, 0.0, -0.0027231181808444], [-2.173191327105574, 3.7527929903244908, -0.0089864593822239], [0.0, 0.0, 8.0375786]], "pbc": [true, true, true], "a": 4.33823859, "b": 4.33662271, "c": 8.0375786, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.338237735347448,0.0,-0.002723118180844403],[-2.173191327105574,3.7527929903244908,-0.008986459382223888],[0.0,0.0,8.0375786]],"pbc":[true,true,true],"a":4.33823859,"b":4.33662271,"c":8.0375786,"alpha":90.11872985,"beta":90.03... | 0.228587 | 0.317657 | [
-0.07425274103171005,
-0.005481476835989985,
0.05066576487937702,
0.035678738224570204,
-0.06179849424873043,
0.019940816724470282,
0.02269256782802121,
-0.038122266749747474,
0.08645042727285938,
-0.0017787731310279955,
0.05997796594125628,
-0.2007696359350833,
0.1464421869502289,
0.02339... | [
-0.07559464408207264,
-0.005180670096881376,
0.05087685206487008,
0.03614689967423422,
-0.06203662814950621,
0.019222064795832657,
0.02230066624515225,
-0.03688603622559302,
0.08603482556893809,
-0.0007718849697026742,
0.0592710964362186,
-0.20026974221074326,
0.14556310509337783,
0.023799... | 6 | 6 | 0.447844 | 0.209317 | 0.436803 | 0.208354 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-cd36d4905140400f9746f1c17021208e | Rb2 Ta2 Se6 | Rb4 Ta4 Se12 | Cmc2_1 | 36 | -0.001148 | 2025-11-24 20:56:25 | 1,064 | 4.113009 | 3.04055 | 3.029343 | 1.072459 | 0.011208 | 1.083666 | 1.083666 | -56.206485 | 3.104649 | 0.655704 | 0.41306 | -56.175438 | 0.010063 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.258629621209137, 0.0, -0.0009279402335317], [-0.0020173166854891, 6.456048307198248, -3.9307206057479838], [0.0, 0.0, 7.55926144]], "pbc": [true, true, true], "a": 6.25862969, "b": 7.558513629999999, "c": 7.55926144, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.258629621209137,0.0,-0.0009279402335317196],[-0.0020173166854891332,6.456048307198248,-3.9307206057479838],[0.0,0.0,7.55926144]],"pbc":[true,true,true],"a":6.25862969,"b":7.558513629999999,"c":7.55926144,"alpha":121.334856360... | 1.391137 | 3.104649 | [
0.01940028767756949,
0.04957352703182598,
0.006538993261545204,
0.04275513400611915,
0.012586765949258288,
-0.032369085823945785,
-0.056707873981998266,
-0.02236729772525015,
0.05468589989870175,
-0.05852148866986288,
0.07635203672656593,
-0.13042176424203608,
0.006973477168066572,
0.03302... | [
0.01963787927493143,
0.04915364312152627,
0.005638965356847823,
0.04265579911743236,
0.01420584963118102,
-0.03242829378419208,
-0.05533302333853894,
-0.022597311619247402,
0.05486836629237152,
-0.05854532299737055,
0.07643048258257076,
-0.1290578291312843,
0.007241148663594108,
0.03349337... | 6 | 6 | 0.826179 | 0.450912 | 0.829874 | 0.471171 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-4bfcc48d36634a94bd09d0828edee3b3 | Rb2 I1 O2 F3 | Rb2 I1 O2 F3 | P1 | 1 | 0.00216 | 2025-11-24 20:56:19 | 1,064 | 1.645176 | 1.703791 | 1.792877 | 0.058616 | 0.089086 | 0.147702 | 0.147702 | -32.827816 | 0.001854 | 0.00223 | 0.003096 | -33.158695 | 0.018702 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.72283148393964, 0.0, 0.0716708836004742], [-0.0172810961921261, 5.516375674050303, -2.8264255886594687], [0.0, 0.0, 6.35992335]], "pbc": [true, true, true], "a": 4.72337527, "b": 6.198336939999999, "c": 6.35992335, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.72283148393964,0.0,0.0716708836004742],[-0.01728109619212609,5.516375674050303,-2.8264255886594687],[0.0,0.0,6.35992335]],"pbc":[true,true,true],"a":4.72337527,"b":6.198336939999999,"c":6.35992335,"alpha":117.12912770000001,"... | 0.002393 | 0.003096 | [
0.021457801683745895,
-0.06508828029329124,
0.06922440692940537,
-0.10716873724591422,
0.01433441112268535,
0.08352141370964591,
-0.08480259395429726,
-0.03066962199054781,
-0.06092396442359368,
0.0002574388074714903,
-0.04618641102648653,
-0.15934158804943202,
0.0030267385901658356,
-0.14... | [
0.02135481392688895,
-0.06568491748511586,
0.06937341431332182,
-0.10741545461010461,
0.01566684743096119,
0.08398861975299995,
-0.08560007113125577,
-0.03273117619425236,
-0.06103125294850002,
0.00023041248738032202,
-0.04664352700199226,
-0.16061783817559488,
0.004409910798580854,
-0.139... | 6 | 6 | 0.086908 | 0.089459 | 0.083924 | 0.091034 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-2b64ff8c298946969a0ce3718fe49283 | Cs6 | Cs2 | P6_3/mmc | 194 | 0 | 2025-11-24 20:42:16 | 1,064 | 1.922485 | 1.475531 | 1.519979 | 0.446954 | 0.044448 | 0.402506 | 0.446954 | -5.113669 | 0.883882 | 1.097266 | 1.060771 | -5.049964 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.744810591153458, 0.0, 0.0197528168300981], [-0.0432806839015659, 8.466074727524976, -4.856015465505161], [0.0, 0.0, 9.70714272]], "pbc": [true, true, true], "a": 8.7448329, "b": 9.759978519999999, "c": 9.70714272, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.744810591153458,0.0,0.019752816830098063],[-0.04328068390156594,8.466074727524976,-4.856015465505161],[0.0,0.0,9.70714272]],"pbc":[true,true,true],"a":8.7448329,"b":9.759978519999999,"c":9.70714272,"alpha":119.83762269,"beta"... | 1.013973 | 1.097266 | [
0.09483023486821689,
-0.247301135008845,
-0.02847661671032664,
-0.17523840489768197,
0.07407186907572065,
-0.09846846316012058,
-0.136071901262794,
-0.0060737637381522375,
-0.2531440890057041,
-0.07787016847622431,
0.003965722659792105,
-0.14774720841327652,
-0.06862019046404723,
-0.294584... | [
0.09470862586199998,
-0.24751890786972527,
-0.028683408342708768,
-0.1751818556343967,
0.07389110639448421,
-0.09861423188703555,
-0.13579582612744337,
-0.005550946797247956,
-0.2533563396323902,
-0.0778376338664727,
0.004048084187424728,
-0.14765312946008113,
-0.06873912673277285,
-0.2948... | 6 | 6 | 0.168273 | 0.921914 | 0.168079 | 0.921129 | crystal-diffusers | test_08-25_11-04/epoch=84-step=1360.ckpt |
cd-251023-efc7b5a2c5394c878c87219fde3d8ea6 | La4 Ta4 N10 | La4 Ta4 N10 | Pbam | 55 | -0.000078 | 2025-11-24 20:00:42 | 1,064 | 3.009287 | 2.545924 | 2.918469 | 0.463364 | 0.372545 | 0.090819 | 0.463364 | -174.846243 | 0.310339 | 1.013424 | 1.261055 | -175.12851 | 0.028113 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8798246799999174, 0.0, -8.010769097e-07], [0.0001583707490486, 5.861589467671611, 4.70619024805e-05], [0.0, 0.0, 11.56601804]], "pbc": [true, true, true], "a": 3.87982468, "b": 5.861589469999999, "c": 11.56601804, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8798246799999174,0.0,-8.010769096983928e-7],[0.00015837074904860972,5.861589467671611,0.000047061902480533605],[0.0,0.0,11.56601804]],"pbc":[true,true,true],"a":3.87982468,"b":5.861589469999999,"c":11.56601804,"alpha":89.9995... | 0.861606 | 1.261055 | [
-0.005439456147324535,
0.04499948564763761,
-0.025065009575722923,
-0.05874821687661437,
0.14955970204868638,
-0.17449861944823228,
-0.11604205322930272,
-0.04107165643549191,
-0.0157597252678659,
-0.048988515195203676,
0.0090505120911732,
0.015414149281564673,
0.1650407907818253,
0.084327... | [
-0.009712600732080419,
0.05061956105908554,
-0.023377193202565438,
-0.061992143639597694,
0.14867539068642177,
-0.1683050858866109,
-0.11789553885145129,
-0.04363258949436829,
-0.015911801688342046,
-0.049448952818820884,
0.008505130941292741,
0.013351563129392242,
0.16149433495699636,
0.0... | 6 | 6 | 0.379619 | 1.363211 | 0.402245 | 1.330801 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-b90827ffb69c4b28a85f105b1a019c38 | K6 Rb1 O2 | K6 Rb1 O2 | P-31m | 162 | -0.000533 | 2025-11-24 20:53:50 | 1,064 | 0.589617 | 0.670328 | 0.673064 | 0.080711 | 0.002736 | 0.083446 | 0.083446 | -23.232909 | 0.985215 | 1.911005 | 1.907175 | -23.813375 | 0.011267 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[11.520103115534209, 0.0, 0.0674699597856056], [0.0885884218327952, 6.26037313683201, -3.614953887956825], [0.0, 0.0, 7.22960022]], "pbc": [true, true, true], "a": 11.52030069, "b": 7.22966191, "c": 7.22960022, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[11.520103115534209,0.0,0.06746995978560556],[0.08858842183279522,6.26037313683201,-3.614953887956825],[0.0,0.0,7.22960022]],"pbc":[true,true,true],"a":11.52030069,"b":7.22966191,"c":7.22960022,"alpha":120.00112498000003,"beta":... | 1.601131 | 1.911005 | [
-0.05987200174325892,
-0.08604721624579893,
0.07186743180249427,
0.01362822568375991,
0.02417973647144893,
-0.10718351987319738,
0.023912773317372002,
-0.03699037598864806,
-0.03344306099598553,
0.05580719137387982,
0.017959035997177564,
-0.17253599931807342,
0.01503429632964088,
-0.095892... | [
-0.059491732671376446,
-0.08612491277490114,
0.07165909117094003,
0.013717338117426802,
0.024379036632523124,
-0.10719286544411924,
0.023907329278021697,
-0.03700858693735495,
-0.03335547526858431,
0.05590650020820646,
0.01804500316385037,
-0.1728267871110246,
0.015001010460070898,
-0.0958... | 6 | 6 | 0.383211 | 1.565883 | 0.383761 | 1.568832 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-c2b968092542400988039f454bf27efe | Rb5 Sn3 | Rb10 Sn6 | Cm | 8 | 0.003174 | 2025-11-24 19:23:42 | 1,064 | 2.332583 | 2.524244 | 2.664708 | 0.191661 | 0.140463 | 0.332125 | 0.332125 | -16.88359 | 1.190397 | 1.353296 | 1.562648 | -18.116194 | 0.034447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.71162322969493, 0.0, -1.1709103211150544], [-0.4591377178167242, 6.801664643233066, -2.682793001013829], [0.0, 0.0, 9.90207954]], "pbc": [true, true, true], "a": 6.81299621, "b": 7.326037650000001, "c": 9.90207954, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.71162322969493,0.0,-1.1709103211150544],[-0.45913771781672424,6.801664643233066,-2.682793001013829],[0.0,0.0,9.90207954]],"pbc":[true,true,true],"a":6.81299621,"b":7.326037650000001,"c":9.90207954,"alpha":111.48143473000002,"... | 1.36878 | 1.562648 | [
0.00908358753084172,
-0.012870101774000928,
0.052773312946663736,
-0.06421909498503314,
0.11652740968917302,
-0.09515590077541357,
0.017040055962382623,
-0.11501991010899894,
-0.019949240917227547,
-0.035932426097882636,
0.00282156176172103,
-0.20060682877849376,
0.02860714033858535,
-0.06... | [
0.010378248295196785,
-0.012362413428419865,
0.05295237662633473,
-0.06414953729736095,
0.11585373013786299,
-0.09458462359017428,
0.01787336654782873,
-0.1156211253866367,
-0.019260170099596127,
-0.03657552668941913,
0.002581791767186481,
-0.20008207281810736,
0.028187758657475373,
-0.066... | 6 | 6 | 0.656505 | 1.239957 | 0.651191 | 1.259176 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-453437d73abd4c149bdc47073e94c615 | Rb4 Sn4 P4 | Rb4 Sn4 P4 | Pnma | 62 | -0.000968 | 2025-11-24 21:21:57 | 1,064 | 3.365304 | 2.983273 | 2.845132 | 0.382031 | 0.138142 | 0.520173 | 0.520173 | -44.195832 | 0.167548 | 0.560374 | 1.167679 | -45.703262 | 0.027824 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.108649454746089, 0.0, -0.0002077810312113], [0.018138767018855, 7.493252878543663, 0.0587385538095903], [0.0, 0.0, 13.64620519]], "pbc": [true, true, true], "a": 4.10864946, "b": 7.49350505, "c": 13.64620519, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.108649454746089,0.0,-0.0002077810312113176],[0.018138767018855004,7.493252878543663,0.05873855380959031],[0.0,0.0,13.64620519]],"pbc":[true,true,true],"a":4.10864946,"b":7.49350505,"c":13.64620519,"alpha":89.55087696999999,"b... | 0.631867 | 1.167679 | [
-0.05150673697833689,
0.018300824726081584,
0.005507457417611677,
-0.015099125563047764,
0.01718729695056735,
-0.012587943027046758,
-0.015475854244607854,
-0.05027864840857566,
0.05425452434596408,
-0.014699808606743631,
0.0006464233585438626,
-0.23943458816898985,
0.12091507104350811,
0.... | [
-0.05352810989891016,
0.01891812509037125,
0.006245629884630346,
-0.013829148088091861,
0.01641545304222099,
-0.014781255865454175,
-0.013111351562353697,
-0.048605124362982456,
0.05425233120977293,
-0.01428939284961128,
0.0011176595671936282,
-0.23714976789315792,
0.11933618540879666,
0.0... | 6 | 6 | 0.461599 | 0.363358 | 0.467432 | 0.367983 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-0680c58eed174006954e5a80319feeb9 | Rb1 Li1 Sn1 P2 | Rb2 Li2 Sn2 P4 | I-4m2 | 119 | -0.000498 | 2025-11-24 20:36:53 | 1,064 | 2.335783 | 2.360798 | 2.550426 | 0.025015 | 0.189628 | 0.214643 | 0.214643 | -19.45512 | 1.365131 | 1.338382 | 0.740523 | -19.779036 | 0.008027 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.071616513359406, 0.0, -1.1096146140224883], [-0.3103182543506234, 4.047191737410227, -1.1394559033727356], [0.0, 0.0, 7.85932938]], "pbc": [true, true, true], "a": 4.220107299999999, "b": 4.21597179, "c": 7.85932938, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.071616513359406,0.0,-1.1096146140224883],[-0.3103182543506234,4.047191737410227,-1.1394559033727356],[0.0,0.0,7.85932938]],"pbc":[true,true,true],"a":4.220107299999999,"b":4.21597179,"c":7.85932938,"alpha":105.68040755999999,... | 1.148012 | 1.365131 | [
-0.10587247169127859,
0.004671295609272791,
0.004756901959132911,
0.018211794495451517,
-0.04385824453034951,
0.024980962157093067,
0.0032629888850947792,
-0.012287397524038835,
0.0696860035940857,
-0.016295117714077427,
0.012988169867425048,
-0.20135328265979652,
0.158326518802483,
0.0563... | [
-0.10715699267666656,
0.0051446621327774665,
0.005034706181041945,
0.019188329245468084,
-0.04360005210625763,
0.023749315424438394,
0.0033781799323878274,
-0.010670594121194204,
0.06895320444630107,
-0.015117030467027111,
0.013168782323681063,
-0.20017552555996124,
0.1577453754476739,
0.0... | 6 | 6 | 0.256129 | 0.128687 | 0.26928 | 0.132981 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-9ce486a222e443239b6f3a20d5c07cb3 | Rb6 Na1 O3 | Rb6 Na1 O3 | P2/m | 10 | -0.000756 | 2025-11-24 19:52:41 | 1,064 | 1.916109 | 1.869422 | 1.742811 | 0.046687 | 0.126611 | 0.173298 | 0.173298 | -30.64287 | 0.301288 | 0.66328 | 0.91427 | -30.927906 | 0.013669 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.21539434904057, 0.0, -0.0052753864646877], [0.0115773830984692, 8.352407292559866, -4.164086943576438], [0.0, 0.0, 11.89965388]], "pbc": [true, true, true], "a": 4.215397649999999, "b": 9.33286996, "c": 11.89965388, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.21539434904057,0.0,-0.0052753864646877],[0.011577383098469228,8.352407292559866,-4.164086943576438],[0.0,0.0,11.89965388]],"pbc":[true,true,true],"a":4.215397649999999,"b":9.33286996,"c":11.89965388,"alpha":116.49849617,"beta... | 0.626279 | 0.91427 | [
0.001945546315286492,
-0.10122634724030966,
0.050396484240711484,
-0.053831466954976634,
-0.006483239017183795,
-0.0831186783844414,
-0.03627059533516116,
-0.04258088260554671,
-0.06444676123232498,
0.009458540860596564,
0.0020573706996829437,
-0.1615461494320639,
0.016992794425013624,
-0.... | [
0.002642166800743845,
-0.10103896759457587,
0.04957354643395924,
-0.054045310103823206,
-0.005065075180206746,
-0.0839448919863968,
-0.03645943830259648,
-0.042832648041773475,
-0.06358122110474299,
0.009571294613127513,
0.002160442601985364,
-0.16156411462650946,
0.017509598744370705,
-0.... | 6 | 6 | 0.467357 | 0.950168 | 0.466021 | 0.961112 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-f79b0830be454ca2a6865e9d2c4a6e91 | Ta1 Nb3 C2 | Ta1 Nb3 C2 | Pm | 6 | -0.00008 | 2025-11-24 20:12:34 | 1,064 | 5.631116 | 3.457632 | 5.661012 | 2.173484 | 2.20338 | 0.029896 | 2.20338 | -64.1471 | 2.806717 | 2.433212 | 3.282019 | -63.558296 | 0.003422 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.141652279082883, 0.0, -7.59113097428e-05], [-0.0005835223613257, 4.9945845248592375, -0.003255618076814], [0.0, 0.0, 5.44372373]], "pbc": [true, true, true], "a": 3.14165228, "b": 4.99458562, "c": 5.44372373, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.141652279082883,0.0,-0.00007591130974283385],[-0.0005835223613257118,4.9945845248592375,-0.003255618076814022],[0.0,0.0,5.44372373]],"pbc":[true,true,true],"a":3.14165228,"b":4.99458562,"c":5.44372373,"alpha":90.0373470800000... | 2.840649 | 3.282019 | [
-0.05535424813863474,
-0.049900659164936474,
-0.10889745148016282,
0.036027224266933715,
0.15146702311438134,
0.10171698559645193,
0.054930323774335155,
-0.16592272123272056,
0.18827211431510474,
-0.030950895555514408,
0.22209404935126553,
-0.03918347937549818,
0.05761695338216275,
0.25559... | [
-0.055227317401694447,
-0.050436530477396095,
-0.10881739287921428,
0.03569185325704997,
0.15162722518458174,
0.10201403637234328,
0.054785873805282416,
-0.1660722188793704,
0.18826412979027327,
-0.03117869826329037,
0.2217928539047691,
-0.039257076644706845,
0.0574572957721723,
0.25559129... | 6 | 6 | 2.271736 | 3.038601 | 2.272255 | 3.039569 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-8768b6ab073c4eefb5252bfa80877102 | Cs1 Rb1 As1 F5 | Cs2 Rb2 As2 F10 | Cm | 8 | 0.001655 | 2025-11-24 20:57:00 | 1,064 | 1.586538 | 1.635788 | 1.617931 | 0.04925 | 0.017857 | 0.031394 | 0.04925 | -35.514871 | 0.001292 | 0.001559 | 0.001514 | -35.980167 | 0.014463 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.845435640581325, 0.0, 0.1695347309569036], [-0.096566046491124, 5.490951135528343, -3.041885344452356], [0.0, 0.0, 6.25456318]], "pbc": [true, true, true], "a": 4.84840062, "b": 6.27797227, "c": 6.25456318, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.845435640581325,0.0,0.16953473095690358],[-0.09656604649112399,5.490951135528343,-3.041885344452356],[0.0,0.0,6.25456318]],"pbc":[true,true,true],"a":4.84840062,"b":6.27797227,"c":6.25456318,"alpha":118.98188670000002,"beta":... | 0.001455 | 0.001559 | [
0.011494259260905415,
-0.01879525281256536,
0.024103687216368744,
-0.1025399331261552,
0.14533923837305507,
0.1029173173022841,
-0.08281978921019385,
-0.026921933597917946,
-0.04972275295616855,
-0.03275483788338729,
-0.018996870482967994,
-0.023853258857354107,
0.03628230438937523,
-0.171... | [
0.011593715673612118,
-0.01922855193529837,
0.023863670694485365,
-0.10301338229083182,
0.14536884579606124,
0.10320980304259272,
-0.0841414103318019,
-0.027404868972099972,
-0.04936062055366678,
-0.031797584280632694,
-0.01936986018890116,
-0.024992651856124037,
0.036815606658753525,
-0.1... | 6 | 6 | 0.015422 | 0.036222 | 0.013437 | 0.037199 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-015a63b19ffb4e2ebff57b69fe887e74 | La8 Te1 As7 | La16 Te2 As14 | Cmmm | 65 | 0.000064 | 2025-11-24 20:32:17 | 1,064 | 3.074614 | 2.8935 | 2.520556 | 0.181113 | 0.372945 | 0.554058 | 0.554058 | -100.556564 | 0.425029 | 0.380059 | 0.55091 | -100.768387 | 0.00456 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.398905210495216, 0.0, 0.0007235411628488], [-0.0018929482788726, 10.190972799512815, 3.628542399327369], [0.0, 0.0, 10.81811676]], "pbc": [true, true, true], "a": 4.39890527, "b": 10.817682290000002, "c": 10.81811676,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.398905210495216,0.0,0.0007235411628488407],[-0.0018929482788726051,10.190972799512815,3.628542399327369],[0.0,0.0,10.81811676]],"pbc":[true,true,true],"a":4.39890527,"b":10.817682290000002,"c":10.81811676,"alpha":70.40149611,... | 0.451999 | 0.55091 | [
-0.044527995277972236,
-0.027455381729004885,
0.12099060554238601,
0.043231462120838206,
0.0056315372459974245,
0.05820268234534106,
0.018850121379586676,
0.033121325220680814,
0.07492277221625768,
-0.021366759494636404,
0.17170418134929627,
-0.04957746614115456,
0.05992688161241606,
0.057... | [
-0.04455513655228332,
-0.027441906568860107,
0.1209930320447832,
0.04332087501136905,
0.005569211555915813,
0.05824613547803779,
0.018862789767647124,
0.0331177529308308,
0.07494216309265571,
-0.02136853916855591,
0.17171385425563368,
-0.049510265912977025,
0.059841253351593994,
0.05754186... | 6 | 6 | 0.333235 | 0.507379 | 0.333275 | 0.507215 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-a8ac9e66967844fe8fa2f4ac2f72c65b | La3 H1 N2 | La3 H1 N2 | P-3m1 | 164 | 0.000536 | 2025-11-24 20:21:06 | 1,064 | 2.252453 | 2.236305 | 2.927467 | 0.016149 | 0.691162 | 0.675014 | 0.691162 | -41.09266 | 2.630598 | 2.593542 | 3.273051 | -41.221184 | 0.012463 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7426895489359557, 0.0, -0.0166940113435747], [-1.8735640102611295, 3.239946143034906, 0.0143468953365777], [0.0, 0.0, 9.30583107]], "pbc": [true, true, true], "a": 3.74272678, "b": 3.7426860600000005, "c": 9.30583107,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7426895489359557,0.0,-0.01669401134357474],[-1.8735640102611295,3.239946143034906,0.01434689533657771],[0.0,0.0,9.30583107]],"pbc":[true,true,true],"a":3.74272678,"b":3.7426860600000005,"c":9.30583107,"alpha":89.7803666800000... | 2.832397 | 3.273051 | [
0.08488913682725545,
-0.12964663752845612,
0.23387742187528895,
-0.037663793741347755,
0.09818481602166973,
-0.09337092231822042,
-0.023295186706927585,
-0.013609032487349293,
-0.04666898126410773,
-0.051626267426307625,
-0.024573401019801818,
-0.02388434297388749,
0.1189371241030256,
-0.0... | [
0.08482111268212816,
-0.1310898064821422,
0.23410447615048446,
-0.03700600930556381,
0.09705022477063312,
-0.09323999502759421,
-0.022522328384469697,
-0.013242691964978454,
-0.04694651022559294,
-0.051581217603689444,
-0.02387352434900857,
-0.023744770660206135,
0.11982510961708058,
-0.00... | 6 | 6 | 0.511053 | 3.257462 | 0.515729 | 3.242545 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-801dcbb9ca7e45dcb4433e5b6aaeae02 | Sr1 I1 Br2 | Sr1 I1 Br2 | P-3m1 | 164 | -0.013249 | 2025-11-24 19:27:30 | 1,064 | 1.284597 | 1.284766 | 1.498741 | 0.000169 | 0.213975 | 0.214144 | 0.214144 | -11.519063 | 0.090495 | 0.090678 | 0.030392 | -13.173134 | 0.002966 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9112258948934, 0.0, 0.0395971639664715], [-2.4583840115502085, 4.252996435318335, 4.55094530863e-05], [0.0, 0.0, 10.99612072]], "pbc": [true, true, true], "a": 4.91138552, "b": 4.91239561, "c": 10.99612072, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9112258948934,0.0,0.03959716396647149],[-2.4583840115502085,4.252996435318335,0.00004550945308625557],[0.0,0.0,10.99612072]],"pbc":[true,true,true],"a":4.91138552,"b":4.91239561,"c":10.99612072,"alpha":89.99946920000001,"beta... | 0.070522 | 0.090678 | [
0.02959895542780614,
0.06188327603483164,
-0.034429476633515955,
-0.06050285022706496,
-0.09354131432383467,
-0.12246581369668276,
-0.06141338131150157,
-0.14185992016166948,
0.11087743523736049,
-0.045096104847743214,
-0.05321600846284197,
-0.10087766513729986,
0.13523320743908562,
0.0358... | [
0.02966306737488933,
0.06181426317435799,
-0.0341191702382724,
-0.06073622556748655,
-0.0938586032771068,
-0.12270462526717196,
-0.06124392484272362,
-0.1417096914780835,
0.11107378323304269,
-0.04494094710873148,
-0.053131176626541154,
-0.10050132821893419,
0.1347017587201404,
0.035650390... | 6 | 6 | 0.095688 | -0.06806 | 0.095214 | -0.067948 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-39e1784ec96348c4aed165d7f98eab1d | Ca4 As1 P15 | Ca4 As1 P15 | P1 | 1 | 0.000667 | 2025-11-24 20:09:28 | 1,064 | 3.849533 | 3.687447 | 3.269673 | 0.162086 | 0.417774 | 0.57986 | 0.57986 | -101.865299 | 0.567277 | 0.216708 | 0.254674 | -103.512024 | 0.031614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9495661464465535, 0.0, -0.0086414518705349], [0.0510934207097443, 6.920429032265387, 3.1063037082167075], [0.0, 0.0, 13.1687123]], "pbc": [true, true, true], "a": 4.94957369, "b": 7.58578086, "c": 13.1687123, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9495661464465535,0.0,-0.00864145187053485],[0.05109342070974434,6.920429032265387,3.1063037082167075],[0.0,0.0,13.1687123]],"pbc":[true,true,true],"a":4.94957369,"b":7.58578086,"c":13.1687123,"alpha":65.82717950000001,"beta":... | 0.34622 | 0.567277 | [
-0.12987100943523708,
-0.10523343275103561,
-0.12093248367299407,
0.12209931055357245,
-0.1376832234950774,
0.2411710005495873,
0.046216482165736227,
0.08098504067249492,
0.15331717911908566,
0.022779294007911906,
0.04764530162308348,
-0.19542995935513421,
0.17008983888805665,
0.0821590551... | [
-0.12864674522564343,
-0.10308717163859955,
-0.11825595387553847,
0.12227953435835721,
-0.13684017825922062,
0.23920987681639705,
0.045324640305756635,
0.07958916641824619,
0.15425667595454892,
0.018640252874548707,
0.04756830449394402,
-0.1955267745799191,
0.1718023300561135,
0.0784995863... | 6 | 6 | 0.243639 | 0.312901 | 0.249402 | 0.335587 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-9cda0fbf352d46cd82b99aa0ace5365f | Na2 P6 | Na4 P12 | C2 | 5 | -0.001086 | 2025-11-24 20:54:19 | 1,064 | 3.566869 | 2.757539 | 3.013609 | 0.809331 | 0.256071 | 0.55326 | 0.809331 | -36.931707 | 0.084009 | 0.026836 | 0.03378 | -36.933109 | 0.039509 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.337572100602, 0.0, 1.2582831683322762], [2.716348621795236, 5.237261203644525, -1.2419806165504201], [0.0, 0.0, 8.22578976]], "pbc": [true, true, true], "a": 4.51639328, "b": 6.029093680000001, "c": 8.22578976, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.337572100602,0.0,1.2582831683322762],[2.716348621795236,5.237261203644525,-1.2419806165504201],[0.0,0.0,8.22578976]],"pbc":[true,true,true],"a":4.51639328,"b":6.029093680000001,"c":8.22578976,"alpha":101.8879212,"beta":73.823... | 0.048208 | 0.084009 | [
-0.14295640304916468,
-0.09130292849303795,
-0.1015714504864472,
0.1292528426152183,
-0.12087770448141388,
0.18950705068024087,
0.027598949247722618,
0.0783860150895448,
0.1405582454103202,
0.031250804460107556,
0.027063332548307038,
-0.2020315647129869,
0.17033423378368476,
0.037206879886... | [
-0.14240098173306198,
-0.0917608586782741,
-0.10248530986793372,
0.13008179349873353,
-0.1196283309049915,
0.18963893492982642,
0.02510747324727834,
0.07672493991688167,
0.14105872630969044,
0.031152200311664838,
0.026560909928507136,
-0.20276278878721177,
0.1709964586583512,
0.03785822614... | 6 | 6 | 0.305995 | 0.291346 | 0.297892 | 0.293563 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-8d9a8beb2a0f41a5a4dc6bfd71bcb746 | Cs3 | Cs6 | C2 | 5 | 0 | 2025-11-24 20:28:14 | 1,064 | 1.531719 | 1.543379 | 1.299513 | 0.01166 | 0.243866 | 0.232206 | 0.243866 | -2.559743 | 0.741324 | 0.735335 | 0.727965 | -2.524982 | 0.014421 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.50312275375401, 0.0, 0.0317321359770597], [-2.697427901848301, 4.758818626415899, -0.0318973326397016], [0.0, 0.0, 13.4186165]], "pbc": [true, true, true], "a": 5.50321424, "b": 5.470236690000001, "c": 13.4186165, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.50312275375401,0.0,0.03173213597705971],[-2.697427901848301,4.758818626415899,-0.03189733263970157],[0.0,0.0,13.4186165]],"pbc":[true,true,true],"a":5.50321424,"b":5.470236690000001,"c":13.4186165,"alpha":90.33409759,"beta":8... | 0.734875 | 0.741324 | [
0.09512848482873602,
-0.24683823053566836,
-0.02804798597153528,
-0.17536904149984436,
0.07443668945067901,
-0.09814490609673726,
-0.13666349463684266,
-0.007186396663956408,
-0.25268992196744056,
-0.07794473329657213,
0.003807809478293753,
-0.14793602158285138,
-0.06836504115963304,
-0.29... | [
0.09504484722906725,
-0.24699212021800235,
-0.028191119521839655,
-0.17533584384859757,
0.0743107016301666,
-0.09823873629011741,
-0.13648120261209393,
-0.006829384055444508,
-0.25283182854059166,
-0.07792245338179053,
0.003865346277454782,
-0.14787960830694555,
-0.06844505361247653,
-0.29... | 6 | 6 | 0.168678 | 0.923344 | 0.168538 | 0.922755 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-c4113f1583bd4c3d8a4479c9f3097c6a | K1 Rb1 Nb2 W1 N6 | K1 Rb1 Nb2 W1 N6 | P1 | 1 | null | 2025-11-24 20:11:08 | 1,064 | 2.686683 | 2.582367 | 2.744873 | 0.104316 | 0.162505 | 0.05819 | 0.162505 | -92.955084 | 0.032661 | 0.026855 | 0.032042 | -92.125404 | 0.031875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.328446227410669, 0.0, 0.1019977195368924], [1.471732478143663, 6.021008991556628, -1.5128784102182922], [0.0, 0.0, 6.49644822]], "pbc": [true, true, true], "a": 6.32926814, "b": 6.38023094, "c": 6.49644822, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.328446227410669,0.0,0.10199771953689238],[1.471732478143663,6.021008991556628,-1.5128784102182922],[0.0,0.0,6.49644822]],"pbc":[true,true,true],"a":6.32926814,"b":6.38023094,"c":6.49644822,"alpha":103.71660451,"beta":89.07662... | 0.030519 | 0.032661 | [
0.01194833572108519,
0.000931462325388122,
0.01967577066012888,
-0.0327070387549558,
0.010722129323046302,
-0.10318315205681636,
-0.06005192662100143,
-0.0159340794009809,
0.08652823844545822,
-0.024904152952792913,
-0.04858164019337003,
-0.11136822510249654,
-0.02809420654721687,
0.008857... | [
0.009932443612060549,
0.0033733645364621674,
0.01955947586091714,
-0.03331498341498232,
0.01196754099208469,
-0.10118519018069289,
-0.060272270727316606,
-0.018477294372868505,
0.08590630344190381,
-0.02731955547913252,
-0.049893388043089876,
-0.11146716040380006,
-0.027845704693372872,
0.... | 6 | 6 | 0.209052 | 0.25383 | 0.203122 | 0.225691 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-df16d6cccb394575872e365c4109d9d0 | K2 Ta2 Se6 | K4 Ta4 Se12 | Cmc2_1 | 36 | -0.000571 | 2025-11-24 20:18:14 | 1,064 | 3.028698 | 3.094482 | 3.329402 | 0.065784 | 0.23492 | 0.300704 | 0.300704 | -56.244604 | 3.537048 | 0.222299 | 0.696792 | -56.260971 | 0.0157 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.231982679369573, 0.0, 8.86431595433e-05], [0.0285600254549345, 6.323343453756565, -3.6672210976212387], [0.0, 0.0, 7.32643345]], "pbc": [true, true, true], "a": 6.23198268, "b": 7.30985627, "c": 7.32643345, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.231982679369573,0.0,0.00008864315954327429],[0.02856002545493454,6.323343453756565,-3.6672210976212387],[0.0,0.0,7.32643345]],"pbc":[true,true,true],"a":6.23198268,"b":7.30985627,"c":7.32643345,"alpha":120.11132267999999,"bet... | 1.48538 | 3.537048 | [
-0.0033382528092744876,
0.04346109445967551,
0.005577261995094014,
0.06644273291313071,
0.0206792310849215,
-0.02119803623938597,
-0.04014967745959565,
-0.008895540041699113,
0.059574160082122705,
-0.02995710720258506,
0.07918661224146295,
-0.12935921985802493,
0.010034149120432257,
0.0476... | [
-0.0038918828910041252,
0.04486268815125847,
0.006362087188679355,
0.06561524181548944,
0.0207823177483646,
-0.02014676484369257,
-0.04211780381391628,
-0.010600618203226098,
0.05996271356006526,
-0.03069850978284287,
0.07866385651469415,
-0.13186147107599835,
0.010596953701215764,
0.04727... | 6 | 6 | 0.38711 | 0.749139 | 0.382284 | 0.754132 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-3a4686cfffb5456da36ba0443f67ca86 | Cu1 As2 Cl1 | Cu1 As2 Cl1 | P3m1 | 156 | -0.001679 | 2025-11-24 20:34:18 | 1,064 | 3.716183 | 3.715921 | 3.103806 | 0.000261 | 0.612115 | 0.612377 | 0.612377 | -15.935756 | 0.526131 | 0.517853 | 0.375781 | -16.313454 | 0.00747 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.728389196216471, 0.0, -0.0046049399193989], [-1.8629375189681376, 3.229506358560216, -0.025610181875811], [0.0, 0.0, 8.62507957]], "pbc": [true, true, true], "a": 3.7283920400000006, "b": 3.7283915299999997, "c": 8.62... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.728389196216471,0.0,-0.004604939919398852],[-1.8629375189681376,3.229506358560216,-0.02561018187581104],[0.0,0.0,8.62507957]],"pbc":[true,true,true],"a":3.7283920400000006,"b":3.7283915299999997,"c":8.62507957,"alpha":90.3935... | 0.473255 | 0.526131 | [
-0.05501797437500322,
0.2281007459193446,
-0.1186112354281337,
0.05301437374118445,
0.10158822227010886,
0.08034612369216289,
-0.06263969943586957,
-0.023635475337680352,
0.15309669765568246,
-0.014578436421406035,
0.07073863905028126,
-0.013922748147147442,
0.09931826547952058,
0.03869874... | [
-0.056048636285039824,
0.22848561075585527,
-0.11720272446217588,
0.05305570378218338,
0.09940863397634254,
0.0773848405531398,
-0.06250451926978798,
-0.021454600179552474,
0.1526495613399285,
-0.012636596029612365,
0.07154567889802842,
-0.014363004274054146,
0.09899920231898922,
0.0385570... | 6 | 6 | 0.33761 | 0.263842 | 0.349938 | 0.263156 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-46e9b3b62b6949e484a1968b9febbd0d | Be2 P1 N3 | Be4 P2 N6 | Amm2 | 38 | 0.024492 | 2025-11-24 20:37:07 | 1,064 | 2.058326 | 2.006117 | 2.004596 | 0.052209 | 0.001521 | 0.05373 | 0.05373 | -43.061265 | 0.002623 | 0.002542 | 0.002519 | -43.059711 | 0.002977 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8010366301584395, 0.0, -0.0006255058300579], [-0.000597884558984, 4.757698659372709, 0.0888268992011412], [0.0, 0.0, 4.75881508]], "pbc": [true, true, true], "a": 2.8010367, "b": 4.758527829999999, "c": 4.75881508, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.8010366301584395,0.0,-0.0006255058300579118],[-0.0005978845589839867,4.757698659372709,0.08882689920114116],[0.0,0.0,4.75881508]],"pbc":[true,true,true],"a":2.8010367,"b":4.758527829999999,"c":4.75881508,"alpha":88.93040406,"... | 0.002562 | 0.002623 | [
-0.003080492148092131,
0.08918983220620157,
-0.06807555671445538,
-0.015242389343243018,
0.10423360335653625,
-0.01812332280678969,
-0.14247173803832416,
-0.13681496692332293,
0.12280240809051675,
-0.007555381814852592,
0.08237166939406555,
0.04140813922521376,
0.17538352096948465,
-0.0536... | [
-0.0027748327552050167,
0.08919867634367085,
-0.06834677820178774,
-0.015614406762487395,
0.10392136347547119,
-0.018021593839383388,
-0.14335789752453396,
-0.13696445489408532,
0.12288706877922197,
-0.007826964567070644,
0.08223525667232555,
0.040950883443473564,
0.17482247560148625,
-0.0... | 6 | 6 | -0.059309 | -0.018581 | -0.059152 | -0.017929 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-a879ffb0b4c94a3698c7ae719c7950a9 | K2 As2 S4 | K4 As4 S8 | C2/m | 12 | -0.000549 | 2025-11-24 19:23:52 | 1,064 | 2.29903 | 2.223238 | 2.18228 | 0.075793 | 0.040958 | 0.116751 | 0.116751 | -33.206748 | 0.015507 | 0.013606 | 0.012006 | -33.328911 | 0.014551 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4260329678310315, 0.0, -0.4669188689150066], [-0.4318109725393562, 6.411389325953365, -0.1399539567992336], [0.0, 0.0, 6.47342994]], "pbc": [true, true, true], "a": 6.44297392, "b": 6.42743813, "c": 6.47342994, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.4260329678310315,0.0,-0.4669188689150066],[-0.43181097253935624,6.411389325953365,-0.13995395679923361],[0.0,0.0,6.47342994]],"pbc":[true,true,true],"a":6.44297392,"b":6.42743813,"c":6.47342994,"alpha":91.24768292999998,"beta... | 0.013706 | 0.015507 | [
-0.05148484646940469,
0.1616057761831817,
-0.04147750551007834,
0.0827813795722986,
0.015875738619528394,
0.0043320735851902735,
-0.11301943134809253,
0.008845949705391265,
0.015981371822445013,
0.007674727332435738,
0.014629368571986316,
-0.09003185598092821,
0.0010331428396529521,
0.0062... | [
-0.052587372808935114,
0.1616963599927293,
-0.04232756747464959,
0.08263693020277427,
0.01418830050949944,
0.0023293217621953716,
-0.11481946469900708,
0.0073557519782840985,
0.01621567537516914,
0.009391836729244145,
0.01439378765760792,
-0.08940659800866854,
0.0013781038579308066,
0.0078... | 6 | 6 | 0.144044 | 0.068445 | 0.134771 | 0.06949 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-257d4c90b0c94d5a83647d88b315057f | Rb1 Bi1 Se2 | Rb3 Bi3 Se6 | R-3m | 166 | 0.000072 | 2025-11-24 20:08:13 | 1,064 | 3.849333 | 3.878827 | 3.163382 | 0.029494 | 0.715444 | 0.685951 | 0.715444 | -14.963167 | 0.118176 | 0.119985 | 0.047829 | -14.962112 | 0.00572 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.205588939366177, 0.0, -1.157812088838001], [-1.9385591181990738, 3.731888482943936, 1.1565944129904258], [0.0, 0.0, 8.40422879]], "pbc": [true, true, true], "a": 4.36205309, "b": 4.36150361, "c": 8.40422879, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.205588939366177,0.0,-1.157812088838001],[-1.9385591181990738,3.731888482943936,1.1565944129904258],[0.0,0.0,8.40422879]],"pbc":[true,true,true],"a":4.36205309,"b":4.36150361,"c":8.40422879,"alpha":74.62220299,"beta":105.39240... | 0.09533 | 0.119985 | [
0.08318539090990544,
0.04270075438299145,
0.025846133198491134,
-0.01039406502582036,
0.12321617405676252,
-0.09293651986580277,
-0.1869248349329151,
-0.10344948111424081,
0.07229336151661037,
-0.09269975658400376,
0.029286824448850265,
-0.20207063000956874,
0.056494622446847984,
0.0231642... | [
0.08331894506174689,
0.04298022428220159,
0.025941712761571114,
-0.010504034199519667,
0.12350914121503677,
-0.09295957503995946,
-0.18691941014827515,
-0.10377792042118089,
0.07216957439078732,
-0.09274887570013315,
0.029194281100340627,
-0.2023557105335453,
0.05700055367746478,
0.0230450... | 6 | 6 | 0.607857 | 0.139177 | 0.607918 | 0.139341 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-e4ea0fff46cf49c6b28871d6d507208a | Sr2 N2 O6 F2 | Sr2 N2 O6 F2 | Amm2 | 38 | 0.002556 | 2025-11-24 19:07:03 | 1,064 | 1.497598 | 1.829976 | 1.831068 | 0.332377 | 0.001093 | 0.33347 | 0.33347 | -74.586205 | 0.000701 | 0.003279 | 0.003441 | -74.884529 | 0.008641 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.251067245207226, 0.0, -0.0012869166242126], [0.0008095171436282, 5.2836970676447965, -0.0006529240275048], [0.0, 0.0, 7.4467672]], "pbc": [true, true, true], "a": 4.25106744, "b": 5.28369717, "c": 7.4467672, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.251067245207226,0.0,-0.0012869166242126108],[0.0008095171436281522,5.2836970676447965,-0.0006529240275048164],[0.0,0.0,7.4467672]],"pbc":[true,true,true],"a":4.25106744,"b":5.28369717,"c":7.4467672,"alpha":90.00708023,"beta":... | 0.002473 | 0.003441 | [
0.009745843643243933,
-0.05972353278590691,
-0.14818651612724132,
-0.09728801503932143,
-0.09685384073913307,
0.03918576421353481,
-0.07871797061251382,
0.10268328596769927,
0.04813752879476382,
0.06932711902982314,
-0.008226097518341871,
-0.1360319998501125,
-0.04400666584985477,
-0.06645... | [
0.009310963078556979,
-0.05964951059814821,
-0.14755918605769475,
-0.09736922857261503,
-0.09670584738841254,
0.0386158750039481,
-0.07855487309559114,
0.10217143198841495,
0.04792652970812189,
0.06908951823549271,
-0.008319002779021143,
-0.13571499055850658,
-0.04429001566959764,
-0.06600... | 6 | 6 | 0.22441 | 0.077079 | 0.224654 | 0.07741 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-1a74eefb341c4663ab47d44fef620e0a | Ba3 Sr3 Sb3 | Ba3 Sr3 Sb3 | P-62m | 189 | -0.001192 | 2025-11-24 20:52:30 | 1,064 | 2.992248 | 3.21031 | 3.227606 | 0.218063 | 0.017296 | 0.235358 | 0.235358 | -30.287309 | 0.496333 | 1.441247 | 1.425251 | -31.308846 | 0.023059 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.110408817486178, 0.0, -0.0001602913508666], [0.0003121266366497, 7.895474783042988, -4.553268662241708], [0.0, 0.0, 9.10803901]], "pbc": [true, true, true], "a": 5.11040882, "b": 9.11431718, "c": 9.10803901, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.110408817486178,0.0,-0.00016029135086660027],[0.0003121266366496767,7.895474783042988,-4.553268662241708],[0.0,0.0,9.10803901]],"pbc":[true,true,true],"a":5.11040882,"b":9.11431718,"c":9.10803901,"alpha":119.97176761,"beta":9... | 1.120944 | 1.441247 | [
-0.11009970232030143,
-0.08229320027018772,
0.16411880664771294,
-0.020369527594352725,
0.09602112005794287,
-0.08969262824371868,
0.07285593503536668,
-0.1168683306798571,
-0.022554339163922674,
-0.045213099547750546,
0.026720429287359293,
-0.13416100649980472,
0.03771400253893124,
-0.013... | [
-0.1099085611059532,
-0.08243170266632885,
0.16416560038664174,
-0.019988566117156423,
0.09572501495116995,
-0.08915511905941803,
0.07311465347346224,
-0.11681952610310839,
-0.02281551201863397,
-0.045112898583105104,
0.026874937059511092,
-0.13404849715508316,
0.037530775027256824,
-0.013... | 6 | 6 | 0.155933 | 1.082617 | 0.157092 | 1.083457 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-73d0b4e73af04f9eaaa8de32f69722f1 | K4 Ge4 As2 | K4 Ge4 As2 | P2_1/m | 11 | 0.00262 | 2025-11-24 21:22:37 | 1,064 | 4.130311 | 3.081371 | 3.114965 | 1.048939 | 0.033593 | 1.015346 | 1.048939 | -33.492326 | 0.772702 | 1.239335 | 0.552093 | -34.683674 | 0.041536 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.068893594724358, 0.0, -0.0035115513668802], [-0.0198637357583881, 6.875025768270026, 0.5123904690214133], [0.0, 0.0, 11.56128275]], "pbc": [true, true, true], "a": 4.06889511, "b": 6.89412198, "c": 11.56128275, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.068893594724358,0.0,-0.0035115513668802422],[-0.01986373575838806,6.875025768270026,0.5123904690214133],[0.0,0.0,11.56128275]],"pbc":[true,true,true],"a":4.06889511,"b":6.89412198,"c":11.56128275,"alpha":85.73768683,"beta":90... | 0.85471 | 1.239335 | [
-0.012613638082204153,
0.0365392661125696,
0.0011775999020532113,
0.04854706991243752,
0.08997490696551083,
0.05475932872279434,
0.008192395940120847,
-0.0557163704557735,
0.061661452931048896,
0.06435419992918463,
0.0893391754945807,
-0.15461935778153219,
0.01931022941203387,
0.0311494430... | [
-0.013453619680658484,
0.03609294673844314,
0.0025277377776613957,
0.04882474749211484,
0.09031620687680894,
0.054607840057363875,
0.008261854747911685,
-0.055430339383721085,
0.06157359054155849,
0.06409029709684128,
0.0900537661318889,
-0.15521911887623432,
0.02027460057480626,
0.0319132... | 6 | 6 | 1.462063 | 0.751489 | 1.446794 | 0.745694 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-0f9d9829fd67498b8cd6029b8a148ca0 | Rb4 Hf2 Te6 | Rb8 Hf4 Te12 | C2/c | 15 | 0.000922 | 2025-11-24 21:25:29 | 1,064 | 4.104843 | 2.454094 | 2.593576 | 1.650749 | 0.139482 | 1.511267 | 1.650749 | -54.413045 | 0.818862 | 0.035736 | 0.028898 | -54.466625 | 0.015257 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.819951392573337, 0.0, -0.0003408112150951], [-0.9068349573504421, 6.946544315822836, -4.771673533299128], [0.0, 0.0, 9.54978413]], "pbc": [true, true, true], "a": 7.8199514, "b": 8.47618404, "c": 9.54978413, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.819951392573337,0.0,-0.00034081121509510964],[-0.9068349573504421,6.946544315822836,-4.771673533299128],[0.0,0.0,9.54978413]],"pbc":[true,true,true],"a":7.8199514,"b":8.47618404,"c":9.54978413,"alpha":124.26010326,"beta":90.0... | 0.294499 | 0.818862 | [
0.004351397522646536,
-0.0927093667669784,
0.023375022997042,
-0.043642334345980506,
0.09608553163482132,
0.0167295659309868,
0.06576602369975876,
-0.12215628170295194,
0.0400705646769004,
-0.07973141693886711,
0.10040072200772797,
-0.09604841646757545,
0.05800647570345326,
0.0020609810857... | [
0.004391399796826174,
-0.09274365938405216,
0.023501651781765567,
-0.04498275552567668,
0.09643567613848887,
0.016937508246754097,
0.06563662554563861,
-0.12269450324573095,
0.04005732610152196,
-0.07979211238986292,
0.10034357787699578,
-0.09673599712423786,
0.05832475362130902,
0.0021663... | 6 | 6 | 1.347825 | 0.236617 | 1.346557 | 0.237274 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-7aaa2583d1684ab7bb1e22db4b27d704 | K8 Ge2 S8 | K8 Ge2 S8 | Pmn2_1 | 31 | 0.001556 | 2025-11-24 21:29:34 | 1,064 | 2.027102 | 2.030231 | 2.026558 | 0.003129 | 0.003672 | 0.000543 | 0.003672 | -69.069763 | 0.006438 | 0.006083 | 0.006217 | -69.753922 | 0.014728 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.614649896388155, 0.0, 0.0078084711095862], [-0.0140009027220845, 7.824918997118789, 0.0110110145120031], [0.0, 0.0, 9.31528348]], "pbc": [true, true, true], "a": 7.6146538999999995, "b": 7.82493927, "c": 9.31528348, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.614649896388155,0.0,0.007808471109586215],[-0.014000902722084478,7.824918997118789,0.011011014512003144],[0.0,0.0,9.31528348]],"pbc":[true,true,true],"a":7.6146538999999995,"b":7.82493927,"c":9.31528348,"alpha":89.91937511,"b... | 0.006246 | 0.006438 | [
-0.038768152925993934,
0.06160852860559304,
0.021978416582355595,
0.07018183561020118,
0.010198608662741474,
-0.06013138623611901,
-0.11452553993390052,
-0.021554092974204166,
-0.0070993074311915694,
0.006999504506932364,
-0.0060706239845675115,
-0.1335264000721769,
0.03192769329756037,
-0... | [
-0.038792906823191343,
0.06129764879915324,
0.02185572027670675,
0.06992838538495638,
0.009490367361558425,
-0.06042025705373853,
-0.11422942613192383,
-0.021847002239658606,
-0.00672416688724839,
0.007814362555703511,
-0.006109479929266571,
-0.13355972527450455,
0.03137443136765146,
-0.00... | 6 | 6 | 0.054802 | 0.062309 | 0.051641 | 0.06257 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-b420813ab94b48d5a24592b4707302a2 | Rb1 In1 Cl2 | Rb1 In1 Cl2 | Pm | 6 | 0.000339 | 2025-11-24 21:41:11 | 1,064 | 1.987301 | 1.976001 | 1.972042 | 0.011301 | 0.003959 | 0.015259 | 0.015259 | -12.736953 | 0.008177 | 0.008856 | 0.007023 | -12.929659 | 0.004481 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.616425200372923, 0.0, 0.0010509514362322], [0.0265247251842525, 4.74675532712568, 0.0960276808962064], [0.0, 0.0, 6.62634202]], "pbc": [true, true, true], "a": 4.61642532, "b": 4.74780065, "c": 6.62634202, "alpha": 88... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.616425200372923,0.0,0.0010509514362321525],[0.02652472518425249,4.74675532712568,0.09602768089620645],[0.0,0.0,6.62634202]],"pbc":[true,true,true],"a":4.61642532,"b":4.74780065,"c":6.62634202,"alpha":88.84107265,"beta":89.986... | 0.008019 | 0.008856 | [
-0.01966656258638935,
0.12262896877869145,
0.026818347801982053,
-0.06614365380178383,
0.059954183892647554,
-0.04759845802760021,
-0.044018337603093975,
-0.10728539006043802,
0.06910683313536821,
-0.04681231863248016,
-0.022452775759738825,
-0.15650937679251636,
0.04959900147561497,
-0.09... | [
-0.019785658401189763,
0.12252917531104054,
0.02678343664096374,
-0.06604073132175954,
0.0597257263660221,
-0.04782409119511942,
-0.043969136011984426,
-0.10729648432480851,
0.06930763392485517,
-0.04670620366001958,
-0.02247558679700556,
-0.15624169826691778,
0.04928457634930934,
-0.09009... | 6 | 6 | 0.089779 | 0.098132 | 0.089918 | 0.098132 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-eb3d7c3e3c944bab8d3c35b742fdeba2 | La2 Ge1 As2 O2 | La2 Ge1 As2 O2 | P-4m2 | 115 | 0.000093 | 2025-11-24 21:39:09 | 1,064 | 3.501777 | 3.50327 | 3.205133 | 0.001493 | 0.298137 | 0.296644 | 0.298137 | -47.157651 | 0.231611 | 0.237906 | 0.216278 | -47.717205 | 0.006725 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.079625410860262, 0.0, 0.0029396918036729], [5.09261336831e-05, 4.075988883546961, -0.004279070787999], [0.0, 0.0, 9.05823167]], "pbc": [true, true, true], "a": 4.079626470000001, "b": 4.07599113, "c": 9.05823167, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.079625410860262,0.0,0.0029396918036729432],[0.00005092613368305392,4.075988883546961,-0.004279070787999006],[0.0,0.0,9.05823167]],"pbc":[true,true,true],"a":4.079626470000001,"b":4.07599113,"c":9.05823167,"alpha":90.06015046,... | 0.228598 | 0.237906 | [
-0.015252417756072537,
0.06693367922790108,
-0.008313221772532329,
-0.008610232728649334,
0.07666313094628883,
0.08015488165340987,
-0.07475231632886599,
0.05359443471882154,
0.026945376592478344,
-0.0023591077155899892,
0.09690910645193528,
-0.0722482632903492,
0.09243996511487038,
0.0409... | [
-0.015935188905698144,
0.06750516593464861,
-0.007763803735215601,
-0.008581679814219376,
0.07625137525648984,
0.07845634753111616,
-0.07589720074826012,
0.053118905668405346,
0.026467553220493673,
-0.0018357324887936708,
0.09715055406211073,
-0.0719517699339951,
0.09313180235054437,
0.042... | 6 | 6 | 0.264975 | 0.324309 | 0.272265 | 0.32285 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-e81f072320a5453cbb669e522d225661 | Rb6 Ta1 Mo1 Se8 | Rb6 Ta1 Mo1 Se8 | P1 | 1 | null | 2025-11-24 21:30:49 | 1,064 | 2.26927 | 2.273764 | 2.282024 | 0.004494 | 0.00826 | 0.012754 | 0.012754 | -72.155715 | 0.043428 | 0.063265 | 0.124626 | -72.495651 | 0.02473 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.886205467829798, 0.0, 0.0722165798057905], [1.3792552932274231, 6.9432291222352, -0.0829794404392606], [0.0, 0.0, 13.40168551]], "pbc": [true, true, true], "a": 6.88658413, "b": 7.07938284, "c": 13.40168551, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.886205467829798,0.0,0.07221657980579052],[1.3792552932274231,6.9432291222352,-0.08297944043926057],[0.0,0.0,13.40168551]],"pbc":[true,true,true],"a":6.88658413,"b":7.07938284,"c":13.40168551,"alpha":90.67159535,"beta":89.3991... | 0.077106 | 0.124626 | [
0.041222428808553,
0.020414339632415072,
0.04882892501429327,
0.008604439347180751,
0.040473704834402956,
-0.06082926324948814,
-0.0749157752020665,
-0.034751740754920726,
0.019101602850961203,
-0.06646296875860078,
0.04416612405050079,
-0.16252310071921444,
-0.016167020618165703,
-0.00819... | [
0.0419091694024829,
0.02083610983527237,
0.04889523141435955,
0.007940539029138875,
0.04056554713566838,
-0.06042869903318707,
-0.07540745665243676,
-0.03534350689458134,
0.019471469741876923,
-0.06671718055229905,
0.044032907240434224,
-0.16290074452204067,
-0.01636984174105432,
-0.008449... | 6 | 6 | 0.22721 | 0.13677 | 0.221998 | 0.136894 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-7d91dc601bf54f0d9010bfe1d81cb101 | Ba1 Sn2 P2 | Ba1 Sn2 P2 | P-3m1 | 164 | 0.001532 | 2025-11-24 21:34:10 | 1,064 | 4.299599 | 4.306587 | 3.420267 | 0.006987 | 0.88632 | 0.879333 | 0.88632 | -22.681768 | 0.275782 | 0.272745 | 1.012187 | -23.18948 | 0.010521 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.169720312523893, 0.0, -0.048671118177571], [-2.084977273377925, 3.6085753514921803, 0.0152597984953252], [0.0, 0.0, 9.8360058]], "pbc": [true, true, true], "a": 4.170004359999999, "b": 4.16763472, "c": 9.8360058, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.169720312523893,0.0,-0.048671118177571034],[-2.084977273377925,3.6085753514921803,0.01525979849532519],[0.0,0.0,9.8360058]],"pbc":[true,true,true],"a":4.170004359999999,"b":4.16763472,"c":9.8360058,"alpha":89.79021098,"beta":... | 0.520238 | 1.012187 | [
-0.1198699310589725,
0.033124014494785484,
0.04768725375652651,
0.00296036715846375,
0.005186427985345732,
0.01267112274997823,
0.048679925426603654,
-0.011148615785030763,
0.08042392946750136,
-0.008354156888119958,
-0.012778630939801933,
-0.21835711258810298,
0.15322277882139929,
0.11288... | [
-0.12132908011654017,
0.034043109966335285,
0.04940235057607228,
0.0030346697935506152,
0.004787112802520338,
0.011040695059112477,
0.046012491565628685,
-0.009269479067603953,
0.07989317465888726,
-0.006570580683211055,
-0.011990081671850238,
-0.21709395840286344,
0.1526398412760786,
0.11... | 6 | 6 | 0.380583 | 0.71366 | 0.379507 | 0.731161 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-1db9450393fc404bb80bc5a0913a1502 | La2 H1 Br1 N2 | La4 H2 Br2 N4 | Cm | 8 | -0.005452 | 2025-11-24 21:34:05 | 1,064 | 2.425307 | 2.410873 | 2.340697 | 0.014435 | 0.070175 | 0.08461 | 0.08461 | -39.50526 | 0.010741 | 0.010328 | 0.007968 | -39.62294 | 0.016657 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.076934740169506, 0.0, 0.031752793080277], [-1.7291882248936252, 3.6900575014879395, -0.0337024512105072], [0.0, 0.0, 7.76586226]], "pbc": [true, true, true], "a": 4.07705839, "b": 4.07526099, "c": 7.76586226, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.076934740169506,0.0,0.031752793080276974],[-1.7291882248936252,3.6900575014879395,-0.03370245121050718],[0.0,0.0,7.76586226]],"pbc":[true,true,true],"a":4.07705839,"b":4.07526099,"c":7.76586226,"alpha":90.4738421,"beta":89.55... | 0.009679 | 0.010741 | [
0.007193751003485964,
-0.043940914363611944,
0.08635020952470275,
0.0014005608259178848,
0.05756211834049461,
-0.03184561273430464,
-0.030104689344918056,
-0.04056663176787131,
0.021585838708914604,
-0.014009420988457566,
-0.009828197262793414,
-0.01591596814780603,
0.08136228912326578,
-0... | [
0.007251934518475692,
-0.042834310709048994,
0.08724861565716664,
0.0015116880571482323,
0.058295075470982734,
-0.03106606013044443,
-0.03079257811298149,
-0.040430153538956785,
0.022073581521046968,
-0.014166561158619263,
-0.010406893723779101,
-0.015485021242157268,
0.07985494850027651,
... | 6 | 6 | 0.104632 | 0.04821 | 0.103677 | 0.050213 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-4350de83f3424500920d7c2c9b2128d3 | K4 Hg2 S4 | K4 Hg2 S4 | Immm | 71 | -0 | 2025-11-24 21:22:38 | 1,064 | 1.818906 | 2.113023 | 2.183755 | 0.294117 | 0.070731 | 0.364849 | 0.364849 | -29.69475 | 0.004288 | 0.008211 | 0.009159 | -30.162035 | 0.014861 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4034400266531515, 0.0, -0.9278031184901454], [1.268615855959374, 7.142789818396602, -5.0221960804869585], [0.0, 0.0, 11.03182562]], "pbc": [true, true, true], "a": 4.50012252, "b": 8.82333758, "c": 11.03182562, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4034400266531515,0.0,-0.9278031184901454],[1.268615855959374,7.142789818396602,-5.0221960804869585],[0.0,0.0,11.03182562]],"pbc":[true,true,true],"a":4.50012252,"b":8.82333758,"c":11.03182562,"alpha":124.69408164999999,"beta"... | 0.007219 | 0.009159 | [
0.018945783399342535,
0.06679531947230584,
0.04309347754072075,
0.01901967294811806,
0.015547313099819032,
-0.14017745240059556,
-0.07899995932407011,
-0.05774597952691527,
-0.016028689215096297,
-0.0030363056649252386,
-0.04825920424289102,
-0.15947656696317486,
0.024899562574944332,
0.00... | [
0.01912694832511494,
0.06682790981390271,
0.04300102557524103,
0.01870327088922899,
0.015821400566832886,
-0.14009868525747304,
-0.07893652472950193,
-0.05810378701282739,
-0.016388044803472536,
-0.00283073974657756,
-0.04839172411755834,
-0.1588483461690613,
0.02496558413816128,
0.0044170... | 6 | 6 | 0.296069 | 0.056551 | 0.301151 | 0.05663 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-d520b92edba04b0ea0d606b9623e6165 | Sc2 Te2 | Sc2 Te2 | P6_3/mmc | 194 | 0.000007 | 2025-11-24 21:38:23 | 1,064 | 2.844827 | 2.846484 | 2.939604 | 0.001658 | 0.093119 | 0.094777 | 0.094777 | -23.401419 | 1.512131 | 1.512638 | 1.756835 | -23.617607 | 0.001317 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.112802339801069, 0.0, 0.0019666394540451], [-2.076174788236562, 3.5621989045732523, 8.00964876949e-05], [0.0, 0.0, 7.04124683]], "pbc": [true, true, true], "a": 4.11280281, "b": 4.12307686, "c": 7.04124683, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.112802339801069,0.0,0.0019666394540451358],[-2.076174788236562,3.5621989045732523,0.00008009648769491089],[0.0,0.0,7.04124683]],"pbc":[true,true,true],"a":4.11280281,"b":4.12307686,"c":7.04124683,"alpha":89.99888695000001,"be... | 1.593868 | 1.756835 | [
0.0852528506198165,
-0.08321357660018401,
0.01543667240839875,
-0.06269765354265203,
0.12723648609246985,
-0.006006080663622223,
0.008130029289038901,
-0.15092789627504372,
0.03571705790328185,
-0.08659051106179479,
0.13866715463774865,
-0.1301145260209765,
0.19385367260011488,
0.051432669... | [
0.08525347852061528,
-0.08321471241773298,
0.015436559494302449,
-0.06269489554737298,
0.12723950649245697,
-0.006009423906494128,
0.008128983378829988,
-0.15092797557270202,
0.035717238225936615,
-0.08659183108056474,
0.1386636925299032,
-0.130116647600524,
0.1938552067767476,
0.051432880... | 6 | 6 | 0.188642 | 1.400902 | 0.188648 | 1.400796 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-a01246ce3fbb485eb0b27ad61200bbc4 | Sr1 La3 Mo4 N10 | Sr2 La6 Mo8 N20 | Amm2 | 38 | 0.001361 | 2025-11-24 21:28:18 | 1,064 | 3.404234 | 2.6097 | 2.893391 | 0.794534 | 0.283691 | 0.510844 | 0.794534 | -158.548564 | 1.671051 | 2.618002 | 2.250802 | -158.602463 | 0.018489 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.685403759486664, 0.0, 0.0020525681391974], [-0.0012330343792244, 6.420357399034071, -2.492039994076022], [0.0, 0.0, 6.88784539]], "pbc": [true, true, true], "a": 5.68540413, "b": 6.88703521, "c": 6.88784539, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.685403759486664,0.0,0.0020525681391973787],[-0.0012330343792244438,6.420357399034071,-2.492039994076022],[0.0,0.0,6.88784539]],"pbc":[true,true,true],"a":5.68540413,"b":6.88703521,"c":6.88784539,"alpha":111.21355368999998,"be... | 2.179952 | 2.618002 | [
0.08424578878168366,
0.037616631471759435,
0.10824607645853984,
-0.01769343228233132,
0.14570081355288714,
-0.14267628940114271,
-0.10783495837118046,
-0.03716139299640332,
0.06774238986433229,
-0.010279134237612585,
-0.004961397383350597,
0.02922880932327419,
0.030502341208866968,
0.13758... | [
0.0823710722449001,
0.03860644062406842,
0.11021310094047004,
-0.018138665330382157,
0.1454833888970174,
-0.14556952983917923,
-0.10815889728926398,
-0.03719070601444668,
0.06814879860588219,
-0.01205020609606484,
-0.005475312236389608,
0.03318788159426284,
0.029434155321647313,
0.14027124... | 6 | 6 | 0.913796 | 0.668746 | 0.935452 | 0.659711 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-da504c9838e84be489389e259e7dc8e1 | K1 La1 Nb1 N3 | K1 La1 Nb1 N3 | Pm | 6 | null | 2025-11-25 00:14:32 | 1,064 | 2.635578 | 2.792685 | 2.584346 | 0.157107 | 0.208339 | 0.051232 | 0.208339 | -47.236458 | 0.013109 | 0.016955 | 0.012034 | -46.962101 | 0.013429 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.53333812077287, 0.0, -0.0005898069117066], [-0.0014659809415073, 5.08739539670585, -2.8159508256964045], [0.0, 0.0, 6.11634412]], "pbc": [true, true, true], "a": 3.53333817, "b": 5.81473758, "c": 6.11634412, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.53333812077287,0.0,-0.0005898069117066055],[-0.001465980941507325,5.08739539670585,-2.8159508256964045],[0.0,0.0,6.11634412]],"pbc":[true,true,true],"a":3.53333817,"b":5.81473758,"c":6.11634412,"alpha":118.96519485000002,"bet... | 0.014033 | 0.016955 | [
-0.020162215419324083,
-0.023340765526628116,
0.05163080034191681,
-0.013231008778524183,
0.049754439956424625,
-0.12210301654800866,
-0.050353497037186855,
-0.008186410812382833,
0.02756067802324616,
-0.01777438694126148,
-0.020748443411329375,
-0.07196065013743289,
0.012926545606682147,
... | [
-0.02221751729944386,
-0.019357160468588545,
0.0533261465683263,
-0.0158803917045816,
0.052153129814899134,
-0.11917557745581149,
-0.0510988347037327,
-0.011500535069508355,
0.02642365498568171,
-0.020878509208947477,
-0.02347042900464906,
-0.07416941670343459,
0.012734276479984213,
-0.011... | 6 | 6 | 0.281809 | 0.841477 | 0.282917 | 0.799729 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-9b09375ed8a9447295c1349fb0199458 | K4 Te2 Se6 | K4 Te2 Se6 | Cm | 8 | 0.000033 | 2025-11-25 00:19:07 | 1,064 | 2.540093 | 2.439012 | 2.652915 | 0.101081 | 0.213903 | 0.112822 | 0.213903 | -39.964092 | 0.027794 | 0.021915 | 0.02567 | -40.193855 | 0.008309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.699505420522357, 0.0, 0.0015914846406859], [-0.1927950683496375, 6.719814198978495, 0.0033265599450848], [0.0, 0.0, 13.91998098]], "pbc": [true, true, true], "a": 4.69950569, "b": 6.722580149999999, "c": 13.91998098, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.699505420522357,0.0,0.0015914846406858616],[-0.19279506834963747,6.719814198978495,0.0033265599450847667],[0.0,0.0,13.91998098]],"pbc":[true,true,true],"a":4.69950569,"b":6.722580149999999,"c":13.91998098,"alpha":89.97164811,... | 0.025126 | 0.027794 | [
-0.014500371239387055,
0.025128295034528736,
0.000975026916398853,
0.036926777450441296,
0.06574253839887259,
0.015195568253914571,
-0.033036433999662884,
-0.04849724268117642,
0.04302124430993345,
-0.022275132807132645,
0.03905464830368118,
-0.1484922881733215,
0.009606708898785695,
0.016... | [
-0.01445259727090558,
0.024621281547382575,
0.0010302056933725462,
0.036519598958109474,
0.06637355700958651,
0.01563935855378003,
-0.03301156637698067,
-0.04711518788943858,
0.04284951115305808,
-0.023012808584985417,
0.03863334980661889,
-0.14896087361586904,
0.009108334320321947,
0.0157... | 6 | 6 | 0.290394 | 0.304804 | 0.310678 | 0.302394 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-2210b816200b47529ebd565e848df327 | K2 Pt1 O2 | K4 Pt2 O4 | C2/m | 12 | -0.000638 | 2025-11-25 00:14:34 | 1,064 | 2.465843 | 2.179905 | 2.107404 | 0.285938 | 0.072501 | 0.358439 | 0.358439 | -23.31643 | 0.013444 | 0.009221 | 0.007213 | -23.384262 | 0.004392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2650221213716404, 0.0, 0.0102147640914055], [-1.601199124008053, 5.142639223295162, -2.577347267465535], [0.0, 0.0, 5.37783016]], "pbc": [true, true, true], "a": 3.2650381, "b": 5.97103808, "c": 5.37783016, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2650221213716404,0.0,0.010214764091405546],[-1.601199124008053,5.142639223295162,-2.577347267465535],[0.0,0.0,5.37783016]],"pbc":[true,true,true],"a":3.2650381,"b":5.97103808,"c":5.37783016,"alpha":115.57177301999998,"beta":8... | 0.009959 | 0.013444 | [
-0.02778043966209706,
-0.0029206849310142113,
0.15228159031536498,
-0.10838057566166515,
0.021665990924703105,
0.06273372743957481,
0.014971082700935261,
-0.0570078732880118,
-0.050897309472674956,
0.0452800711607605,
-0.05566438364321911,
-0.25969722516312943,
-0.036895006121522377,
0.016... | [
-0.03005388459433748,
-0.0007874285221702582,
0.15335877187354213,
-0.10853568088796303,
0.023356873979546187,
0.06307536294047103,
0.017149305701556854,
-0.05710895339160954,
-0.05153553183806213,
0.04629254312277343,
-0.05722520092225063,
-0.2599986966360937,
-0.034441668438198916,
0.017... | 6 | 6 | 0.313438 | 0.072844 | 0.328726 | 0.072605 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_600515_Ca4Si4N8 | Ca4 Si4 N8 | Ca4 Si4 N8 | P-1 | 2 | 0.003629 | 2025-11-25 12:11:05 | 1,064 | 2.176883 | 2.238598 | 2.209688 | 0.061715 | 0.02891 | 0.032805 | 0.061715 | -114.79725 | 0.004663 | 0.004757 | 0.004684 | -115.065742 | 0.006523 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.91640589788551, 0.0079285308002987, -1.224198600345608], [-2.7435674829150942, 4.743031988394316, -1.475123446252123], [0.0953007072512116, -0.0049465478892472, 7.293007399736852]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.91640589788551, 0.007928530800298665, -1.224198600345608], [-2.7435674829150942, 4.743031988394316, -1.475123446252123], [0.09530070725121163, -0.004946547889247157, 7.293007399736852]], "pbc": [true, true, true], "a"... | 0.004701 | 0.004757 | [
-0.05200814646206694,
0.0072945247468750845,
0.04285925829841904,
-0.034075838961193,
0.1351525910362795,
-0.04547148621369576,
-0.06858734515496195,
-0.055216327962045085,
-0.048224642984675714,
-0.03470947274240474,
-0.002463799620573086,
-0.018432853614412582,
0.1610062545964859,
-0.046... | [
-0.052185522603975756,
0.007067871553227115,
0.042691870289618634,
-0.03457856731655612,
0.13515308215658256,
-0.04569111324222837,
-0.06854319272937448,
-0.055269580578142956,
-0.048184768150535934,
-0.03458779288292763,
-0.0025174304342512333,
-0.01842211903669226,
0.16113105033214375,
-... | 6 | 6 | -0.017588 | 0.02122 | -0.018021 | 0.021268 | mattergen | mattergen_base |
mtgn_629630_Na2W2N4 | Na2 W2 N4 | Na4 W4 N8 | I-42d | 122 | 0.004212 | 2025-11-25 12:28:46 | 1,064 | 1.476933 | 1.499791 | 1.638324 | 0.022858 | 0.138533 | 0.161391 | 0.161391 | -65.037269 | 3.214736 | 3.322796 | 3.197719 | -65.028351 | 0.0041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.660090739950535, 0.0058002750877329, -2.277878825294477], [-1.1152428688132505, 4.528280141547902, -2.269759830422468], [0.0108446354122865, -0.0014009047778062, 5.9176046120849835]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.660090739950535, 0.005800275087732928, -2.277878825294477], [-1.1152428688132505, 4.528280141547902, -2.269759830422468], [0.010844635412286507, -0.0014009047778062022, 5.9176046120849835]], "pbc": [true, true, true],... | 3.245084 | 3.322796 | [
0.0970342697642681,
0.05709027061162823,
0.10564334389411194,
-0.007472410634403792,
0.05059845920138242,
-0.08166537190290742,
-0.03550480121882373,
0.021859160752983508,
0.07963276200183046,
0.026342423741867405,
-0.09998156494409897,
-0.0995352649222334,
0.03189625333206756,
0.059087854... | [
0.09655749611804268,
0.059058919817472716,
0.10745721878372635,
-0.009486903002190641,
0.050810068541830865,
-0.0801718180311444,
-0.03704276961661561,
0.02012058196647715,
0.07972121218279689,
0.024773231770450606,
-0.09983968889818785,
-0.10157387511239012,
0.031346144352744666,
0.060540... | 6 | 6 | 0.335244 | 1.273226 | 0.333399 | 1.30349 | mattergen | mattergen_base |
mtgn_578046_Na1Ta1N2 | Na1 Ta1 N2 | Na1 Ta1 N2 | P3m1 | 156 | 0.022593 | 2025-11-25 12:11:28 | 1,064 | 3.754985 | 3.755358 | 2.529438 | 0.000373 | 1.225919 | 1.225546 | 1.225919 | -33.209695 | 0.073556 | 0.073575 | 0.016091 | -33.105846 | 0.002978 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1611006267114257, 0.0010253214405303, -0.0027995883512912], [-1.5811638765880385, 2.73691493163914, 0.0024275552640409], [0.0022317062413082, -0.0023435128610386, 6.067013559636662]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1611006267114257, 0.0010253214405303388, -0.0027995883512911533], [-1.5811638765880385, 2.73691493163914, 0.00242755526404089], [0.002231706241308227, -0.0023435128610386153, 6.067013559636662]], "pbc": [true, true, t... | 0.054407 | 0.073575 | [
-0.03739373672850453,
0.0583246433998348,
-0.03868894316057563,
-0.06904226564207516,
0.149259790487216,
-0.12094600180196585,
-0.03971129060652008,
-0.03680592186410719,
-0.016865155367756464,
0.028154438419110167,
-0.008721926824024756,
0.0018243189313807036,
0.14013415458059295,
0.03086... | [
-0.037220434441835024,
0.05691108743892072,
-0.03918094350542127,
-0.06815478391780441,
0.14984298635499546,
-0.12143259528682707,
-0.03910386841666498,
-0.03682321890844224,
-0.016792468308186537,
0.02860902043179933,
-0.008337263465307637,
0.002104635656571416,
0.13897820222059426,
0.030... | 6 | 6 | 0.883443 | 1.101852 | 0.882864 | 1.100493 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_572233_Na1Li1N2 | Na1 Li1 N2 | Na1 Li1 N2 | P-6m2 | 187 | null | 2025-11-25 12:28:26 | 1,064 | 3.583929 | 3.587017 | 2.110721 | 0.003087 | 1.476296 | 1.473208 | 1.476296 | -20.796746 | 1.798068 | 1.796939 | 0.006633 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4075289970705, 0.0001761844542716, -0.0021629174042565], [-1.7013625628954592, 2.9524677366173866, 0.0026801571531384], [0.0005647265029918, -0.0052473300667177, 4.63363811417574]], "pbc": [true, true, true], "a": 3.4... | null | 1.200547 | 1.798068 | null | [
-0.09693630156320686,
0.0325977599650143,
-0.022162796598868932,
-0.0386734493931735,
0.15390728722884145,
-0.08059754135572114,
0.047595493384449614,
-0.03264244878386199,
-0.02828349650632129,
0.014095443104962576,
-0.039465635080520235,
0.03419118997650905,
0.07126415320049798,
0.031848... | null | 6 | null | null | 0.566273 | 0.828088 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_651392_Ca4Ge4N8 | Ca4 Ge4 N8 | Ca4 Ge4 N8 | Cmc2_1 | 36 | 0.001471 | 2025-11-25 12:34:07 | 1,064 | 2.482649 | 2.601504 | 2.548189 | 0.118855 | 0.053315 | 0.06554 | 0.118855 | -101.359519 | 0.015689 | 0.022891 | 0.012892 | -102.425865 | 0.011408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.164446743472281, -0.2787883234109045, -1.0215249390111778], [-2.883297270062191, 5.453732182679825, -1.0319844107752116], [0.2264153672621413, 0.3690639887830633, 6.456327004350346]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.16510175187903, -0.2788702562238253, -1.021423384739901], [-2.8836513317809986, 5.454292735410498, -1.031885190653242], [0.2265273897490317, 0.3692394399769499, 6.456197697480871]], "pbc": [true, true, true], "a": 6.2... | 0.017157 | 0.022891 | [
0.016586997453459717,
-0.023422467487241132,
-0.020742775958481653,
-0.08233125638414289,
0.08347484330188755,
-0.0651940170815871,
-0.10273680219934271,
-0.06329762693587937,
0.016168621767300283,
-0.008439949874999656,
-0.048921961596295145,
-0.08551748468032383,
0.09704862562172659,
0.0... | [
0.016350207054542185,
-0.025456907588097513,
-0.023488108976829437,
-0.0819967465879314,
0.08164110111277892,
-0.06769057981732857,
-0.10279780266892374,
-0.06309181390694274,
0.016118282430091575,
-0.00649066914977684,
-0.0500068999411433,
-0.0864475075476234,
0.09570992678888077,
0.01712... | 6 | 6 | 0.246944 | 0.256885 | 0.2487 | 0.249144 | mattergen | mattergen_base |
mtgn_598089_Sr2Ge2N4 | Sr2 Ge2 N4 | Sr4 Ge4 N8 | I222 | 23 | null | 2025-11-25 12:11:45 | 1,064 | 2.320402 | 2.164708 | 2.247258 | 0.155694 | 0.08255 | 0.073144 | 0.155694 | -48.736133 | 0.008145 | 0.007784 | 0.008277 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.771421003312868, -0.0041754263681566, -2.1092976954758], [-1.1591303294205146, 4.93348132476232, -2.630212469695993], [0.0066491032433206, 0.1025810192898083, 6.418156820575603]], "pbc": [true, true, true], "a": 5.216... | null | 0.008069 | 0.008277 | null | [
-0.010031901195357703,
0.002229991542486062,
0.027396480929559066,
-0.09426390534266979,
0.06474032826827478,
-0.09480262329816308,
-0.06906083863078509,
-0.022280451328299127,
0.05749244620719376,
-0.02063682078068243,
-0.008206894393430374,
-0.06106370674775682,
0.06078237392887842,
-0.0... | null | 6 | null | null | 0.206494 | 1.173956 | mattergen | mattergen_base |
mtgn_575770_Al1P1N2 | Al1 P1 N2 | Al2 P2 N4 | Cm | 8 | null | 2025-11-25 12:27:23 | 1,064 | 2.40935 | 2.366115 | 2.311178 | 0.043234 | 0.054937 | 0.098172 | 0.098172 | -28.301205 | 0.008114 | 0.010059 | 0.011942 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.771410697852832, -0.0010458246027836, 0.9198916037134709], [0.8651414897288466, 4.084849890818704, 2.032033676366679], [0.0127361439638264, -0.097492633460366, 4.594872924284053]], "pbc": [true, true, true], "a": 2.92... | null | 0.010038 | 0.011942 | null | [
-0.08756796483862646,
0.09269137641220984,
0.005480885029449386,
-0.08042913588024656,
0.1137984898518438,
0.06033259279440554,
-0.1386051701119625,
-0.03560145001554617,
0.12079869582302805,
-0.019356465999485845,
0.01969584867658085,
0.02021658575043802,
0.15243518730503014,
-0.051569732... | null | 6 | null | null | -0.052338 | -0.038432 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_568909_Ba2Ge2N4 | Ba2 Ge2 N4 | Ba4 Ge4 N8 | C2 | 5 | 0.00602 | 2025-11-25 12:22:58 | 1,064 | 2.406068 | 2.40348 | 2.412665 | 0.002588 | 0.009185 | 0.006597 | 0.009185 | -49.091463 | 0.012759 | 0.010776 | 0.012372 | -49.565273 | 0.023886 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.729633306675909, -0.0098958544975494, 0.0003736982521465], [-2.8574929531982556, 3.7843555517107177, -2.640328455432772], [-0.0014452372144755, -0.0441690303453983, 7.42095107086483]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.729633306675909, -0.009895854497549447, 0.0003736982521464903], [-2.8574929531982556, 3.7843555517107177, -2.640328455432772], [-0.0014452372144755485, -0.044169030345398284, 7.42095107086483]], "pbc": [true, true, tr... | 0.011969 | 0.012759 | [
0.010158828882186737,
-0.02844157213964397,
0.04330114838430947,
-0.07296500134703836,
0.08091604155766068,
-0.10688819665581045,
-0.05680312755443198,
-0.03992322751838172,
0.026097339135783826,
-0.008188454810663595,
-0.021653689415869835,
-0.055439930214175925,
0.052976952144656926,
-0.... | [
0.010594765605835534,
-0.03134112405173067,
0.04208883039263951,
-0.07350232406498448,
0.07805239882699581,
-0.10808062658575385,
-0.05656982189372754,
-0.038901924803466534,
0.026422060940366747,
-0.005458438173972921,
-0.022679124980489913,
-0.0578508327890554,
0.05188517503372642,
-0.03... | 0 | 0 | 0.117116 | 0.023226 | 0.118839 | 0.023204 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_574585_Li1P1N2 | Li1 P1 N2 | Li1 P1 N2 | P-4m2 | 115 | null | 2025-11-25 12:28:57 | 1,064 | 2.207897 | 2.207988 | 2.074296 | 0.000091 | 0.133692 | 0.133601 | 0.133692 | -26.469959 | 0.003306 | 0.003306 | 0.002145 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.811926057185621, 0.0010500807111702, 0.0039492588631979], [-0.0020765425924113, 2.812084182751435, 0.004613518359039], [-0.0023695078673372, -0.0014047700575054, 4.694334434370699]], "pbc": [true, true, true], "a": 2.... | null | 0.002919 | 0.003306 | null | [
-0.053972671804377426,
0.07449608216762632,
0.005839748876652445,
-0.042382934849555,
0.06682726491345692,
-0.003760067175765512,
-0.09239795608133493,
-0.07888922622580535,
0.029184601589981915,
-0.006400996070787448,
0.004558426716504782,
0.04110495280834587,
0.17145250442814536,
-0.0709... | null | 6 | null | null | 0.0822 | -0.029555 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_586993_K2Mo4N8 | K2 Mo4 N8 | K2 Mo4 N8 | P-31m | 162 | 0.000507 | 2025-11-25 12:11:41 | 1,064 | 2.320438 | 2.321597 | 4.08457 | 0.001159 | 1.762973 | 1.764132 | 1.764132 | -116.52933 | 1.697007 | 1.694997 | 0.603417 | -116.865234 | 0.016925 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.822273195081135, 0.0093860324198264, -0.0041099968675533], [-2.9175857658693003, 5.038411867736242, 0.0015697917829628], [0.0080423594944084, 0.0062053546843286, 8.623011060048684]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.822273195081135, 0.00938603241982643, -0.004109996867553269], [-2.9175857658693003, 5.038411867736242, 0.001569791782962769], [0.008042359494408364, 0.006205354684328636, 8.623011060048684]], "pbc": [true, true, true]... | 1.331807 | 1.697007 | [
0.09706706074810283,
0.020789442033815764,
0.08338544466168371,
-0.006961194722024666,
0.032041948469101314,
-0.11157863437413211,
-0.09408783611617937,
-0.03506915710785701,
0.12775779591466724,
0.010995664423301039,
-0.026873992735791268,
-0.11940672571125198,
-0.08284862402553943,
0.054... | [
0.09624547413426378,
0.02002366553830501,
0.08282293562886889,
-0.005013971282237055,
0.030654520941091508,
-0.1134766845623169,
-0.0935550903191622,
-0.03263972767136104,
0.127562606597655,
0.011505042061632416,
-0.027328945396553204,
-0.11595103757998262,
-0.08281402788849636,
0.05430174... | 6 | 6 | 0.109467 | 0.474434 | 0.11554 | 0.449756 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_576531_Li2Mo2N4 | Li2 Mo2 N4 | Li4 Mo4 N8 | C2/m | 12 | 0.011376 | 2025-11-25 12:17:16 | 1,064 | 2.624296 | 2.746658 | 3.049671 | 0.122362 | 0.303013 | 0.425375 | 0.425375 | -63.000439 | 0.685441 | 0.55806 | 0.090518 | -62.92144 | 0.013265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.939763328165331, -0.0994321421709745, -0.0965512325462202], [-0.1044321621208133, 3.90608845270514, -0.2053111853285892], [-0.1354402973924662, 0.0066763393404314, 6.597165330307954]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.939763328165331, -0.09943214217097446, -0.09655123254622022], [-0.10443216212081331, 3.90608845270514, -0.20531118532858925], [-0.13544029739246619, 0.006676339340431381, 6.597165330307954]], "pbc": [true, true, true]... | 0.444673 | 0.685441 | [
0.06365943979853211,
0.03311360777826502,
0.059300166635138665,
-0.03256310250111179,
0.08560841999370922,
-0.09185367112643529,
-0.0870009620447092,
-0.04868345870331958,
0.08454929477979892,
0.006572860352103766,
-0.06341846295143568,
-0.09308575833778084,
-0.004263917649301584,
0.070149... | [
0.06476279154732723,
0.030480742611089018,
0.05373092169506345,
-0.027879472260089168,
0.08480628408739685,
-0.09556110200503834,
-0.087537753226151,
-0.044663314376292215,
0.08599311902016613,
0.008803319687672981,
-0.06357421924157564,
-0.09066887333494006,
-0.005975024584602348,
0.06810... | 6 | 6 | 0.647053 | 0.292086 | 0.662665 | 0.289961 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_578146_Ge1Se1N2 | Ge1 Se1 N2 | Ge2 Se2 N4 | Cm | 8 | 0.010646 | 2025-11-25 12:17:00 | 1,064 | 2.419086 | 2.43458 | 1.943975 | 0.015494 | 0.490605 | 0.475111 | 0.490605 | -25.008337 | 0.01947 | 0.019531 | 0.006224 | -25.049229 | 0.003319 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.708814844598339, -6.69346198245e-05, -0.0091214216702569], [-1.8539190135980987, 3.2094271123871976, -0.0841874287658471], [-0.0112086306663571, 0.1645465535823064, 11.022543849705214]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.708814844598339, -6.693461982451812e-05, -0.009121421670256914], [-1.8539190135980987, 3.2094271123871976, -0.08418742876584714], [-0.011208630666357076, 0.16454655358230635, 11.022543849705214]], "pbc": [true, true, ... | 0.015075 | 0.019531 | [
-0.017362092122908426,
0.03294694318565519,
-0.0846027629658413,
0.00241932647123929,
0.004944529031900586,
-0.0362073935988541,
0.03896015994918038,
-0.011471021644292763,
0.0830086959592027,
0.04171148103881702,
0.010071294493509589,
0.0024101054313809683,
-0.08894908019968989,
0.0339963... | [
-0.017826871264364993,
0.03358350604167651,
-0.08421354336216279,
0.0026105707926503963,
0.00449603927447044,
-0.037973969169700604,
0.03907943301170788,
-0.012349150270919061,
0.08260349478565107,
0.042767830696059925,
0.010080278679805446,
0.004116656739975015,
-0.08929769166633497,
0.03... | 6 | 6 | 0.434964 | 0.07164 | 0.448862 | 0.072676 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
cd-251023-4bcc9500aeb14680a36acf402a57fa7f | Cs2 B2 F8 | Cs2 B2 F8 | P4_2/nmc | 137 | 0.000515 | 2025-11-25 19:33:50 | 1,064 | 1.406272 | 1.406592 | 1.407906 | 0.00032 | 0.001315 | 0.001635 | 0.001635 | -65.914074 | 0.000391 | 0.000391 | 0.000391 | -66.373123 | 0.00576 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.464503965224909, 0.0, 0.1217306295628005], [-0.0009222025215033, 5.514950699788064, 0.0044842721166703], [0.0, 0.0, 7.67442448]], "pbc": [true, true, true], "a": 5.46585967, "b": 5.5149526, "c": 7.67442448, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.464503965224909,0.0,0.12173062956280054],[-0.000922202521503288,5.514950699788064,0.004484272116670257],[0.0,0.0,7.67442448]],"pbc":[true,true,true],"a":5.46585967,"b":5.5149526,"c":7.67442448,"alpha":89.95341213,"beta":88.72... | 0.000391 | 0.000391 | [
-0.04288797179568335,
-0.02518350799983275,
0.011776234339020577,
0.0010825616041322515,
0.1421065067576504,
0.08374238130084988,
-0.1013565336860039,
0.005818215535484866,
0.01907416968640184,
-0.0054936678079261616,
-0.0037301034867838223,
0.02890720484774024,
0.07007568691065892,
-0.159... | [
-0.04287043517469591,
-0.025185870363180624,
0.011749334687429369,
0.0011060276116756536,
0.14211606788038886,
0.08374151038396264,
-0.10135573807523444,
0.005831146843843817,
0.01905644785222432,
-0.00549915590645268,
-0.0037195553149331323,
0.028900273253389536,
0.07006524137429292,
-0.1... | 4 | 4 | -0.008504 | 0.000417 | -0.008525 | 0.00043 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-74c54e9f9e2042a1a72aa6e96ef3b801 | B2 N2 | B2 N2 | Cm | 8 | -0.000071 | 2025-11-25 19:27:57 | 1,064 | 1.642561 | 1.627454 | 1.339403 | 0.015107 | 0.288051 | 0.303158 | 0.303158 | -35.195478 | 0.002648 | 0.00255 | 0.00056 | -35.135826 | 0.000009 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.512406899095094, 0.0, 0.0122718830980273], [0.0052312241597408, 4.223475865239788, -1.048705406600974], [0.0, 0.0, 7.93731498]], "pbc": [true, true, true], "a": 2.51243687, "b": 4.35173055, "c": 7.93731498, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.512406899095094,0.0,0.012271883098027271],[0.005231224159740753,4.223475865239788,-1.048705406600974],[0.0,0.0,7.93731498]],"pbc":[true,true,true],"a":2.51243687,"b":4.35173055,"c":7.93731498,"alpha":103.94473225,"beta":89.72... | 0.001919 | 0.002648 | [
-0.07932224538435106,
0.12979279597229515,
-0.11587928916659733,
0.07893916598011481,
0.1698477661310112,
-0.03256389679208875,
-0.1448568562173116,
-0.14110718469515268,
0.03639772867944062,
-0.050397751172812845,
0.10368066465413452,
0.020361121417280983,
0.24959142177581514,
0.031615883... | [
-0.07932224538435105,
0.1297927959722951,
-0.11587928916659722,
0.07893916598011474,
0.169847766131011,
-0.03256389679208875,
-0.1448568562173116,
-0.14110718469515246,
0.036397728679440876,
-0.05039775117281284,
0.10368066465413435,
0.020361121417281164,
0.24959142177581475,
0.03161588346... | 2 | 2 | 0.363981 | 0.010297 | 0.363981 | 0.010297 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-4d8b0094f2794a0b8c0c848a940b4b7c | K1 Rb2 Tl1 O3 | K1 Rb2 Tl1 O3 | Pm | 6 | 0.005934 | 2025-11-25 20:58:37 | 1,064 | 2.116517 | 2.328981 | 2.388295 | 0.212464 | 0.059314 | 0.271778 | 0.271778 | -27.17354 | 0.343867 | 0.190663 | 0.206528 | -27.621964 | 0.022562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7837624378541257, 0.0, -0.0036517236811557], [0.0052572631158927, 5.86946371565727, -3.561219939243137], [0.0, 0.0, 7.15766926]], "pbc": [true, true, true], "a": 3.7837642, "b": 6.8653419, "c": 7.15766926, "alpha": 12... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7837624378541257,0.0,-0.003651723681155728],[0.005257263115892706,5.86946371565727,-3.561219939243137],[0.0,0.0,7.15766926]],"pbc":[true,true,true],"a":3.7837642,"b":6.8653419,"c":7.15766926,"alpha":121.24672152000001,"beta":... | 0.247019 | 0.343867 | [
-0.022475714541305012,
-0.10223464536795632,
0.05131869275459866,
-0.07609458377360712,
-0.037269770802210424,
-0.08216770359441443,
-0.07468437621737146,
-0.018209126586691982,
-0.05307251263357403,
-0.0002102326838978874,
-0.011828286619747873,
-0.19085095487671117,
-0.024599818611468337,
... | [
-0.021439639867846343,
-0.10284908880484085,
0.04857284220571783,
-0.07046452816353092,
-0.04081391754277856,
-0.08691739492591659,
-0.0758310443266458,
-0.01410624640942523,
-0.05001861928338582,
0.0007077673476239416,
-0.012671232764267652,
-0.1893394624684515,
-0.024529256854938144,
-0.... | 6 | 6 | 0.251469 | 0.23795 | 0.245224 | 0.26784 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-3fb4d8a640a24aa88cc30c92c3676745 | Sr4 Ta2 N6 | Sr4 Ta2 N6 | Amm2 | 38 | 0.00293 | 2025-11-25 20:21:33 | 1,064 | 2.493954 | 2.575619 | 2.462534 | 0.081665 | 0.113085 | 0.03142 | 0.113085 | -93.39481 | 0.010305 | 0.01058 | 0.008548 | -93.750771 | 0.005557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.501076339929025, 0.0, -2.22930500629e-05], [0.0007679283436064, 5.817579013869966, 0.2926512042616383], [0.0, 0.0, 10.39460561]], "pbc": [true, true, true], "a": 3.5010763400000005, "b": 5.82493527, "c": 10.39460561, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.501076339929025,0.0,-0.000022293050062938575],[0.0007679283436063682,5.817579013869966,0.29265120426163826],[0.0,0.0,10.39460561]],"pbc":[true,true,true],"a":3.5010763400000005,"b":5.82493527,"c":10.39460561,"alpha":87.120184... | 0.009811 | 0.01058 | [
-0.03744703465715248,
0.007789088283975031,
0.038288350679577435,
-0.07901803909455568,
0.03025795328491179,
-0.1585556963129775,
-0.08306705587774096,
-0.02085201936191054,
-0.00470432953826547,
-0.0234237892868369,
0.008077601640057186,
-0.06162209532388033,
0.10581454893581982,
0.044533... | [
-0.03799085561386276,
0.007966497802428512,
0.03860994948599817,
-0.0786061472087507,
0.03058501918808504,
-0.15835522529130042,
-0.08299369373182723,
-0.020841251391527774,
-0.004904941967238163,
-0.023879550458146822,
0.00779085121495044,
-0.06135035403672506,
0.10535158861030915,
0.0441... | 6 | 6 | 0.120293 | 0.576626 | 0.121198 | 0.570226 | crystal-diffusers | test_08-25_11-04/epoch=19-step=0320.ckpt |
cd-251023-433e4423921e4e3cabe9b02006380045 | Hf6 C3 N3 | Hf6 C3 N3 | P2/m | 10 | -0.000079 | 2025-11-25 20:56:44 | 1,064 | 1.966172 | 1.126606 | 1.895683 | 0.839566 | 0.769077 | 0.070489 | 0.839566 | -129.692339 | 3.017488 | 4.919557 | 1.860649 | -129.50293 | 0.002557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2481605450280395, 0.0, 0.0003118696259775], [-0.0005154960619214, 5.633599236780097, -0.0076908196476101], [0.0, 0.0, 7.95894153]], "pbc": [true, true, true], "a": 3.24816056, "b": 5.63360451, "c": 7.95894153, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2481605450280395,0.0,0.0003118696259774502],[-0.0005154960619213777,5.633599236780097,-0.007690819647610056],[0.0,0.0,7.95894153]],"pbc":[true,true,true],"a":3.24816056,"b":5.63360451,"c":7.95894153,"alpha":90.07821842,"beta"... | 3.265898 | 4.919557 | [
0.13425449247834495,
0.009561902258945432,
0.0003263212428225145,
-0.07984533976848601,
0.33621102588990825,
-0.06050457286289384,
-0.10205612371532569,
-0.13897707963825565,
0.09471085020813223,
-0.02331412781695977,
-0.030924472026366306,
-0.07105780382567721,
0.2788760528440674,
0.24293... | [
0.1345214502089683,
0.008927565746994557,
-0.0003265447840342661,
-0.0797717792290351,
0.3348897062850095,
-0.06095163744490408,
-0.10231559931971944,
-0.13904862648452257,
0.09552103247108566,
-0.023154234180805967,
-0.030247676564501457,
-0.07114503782933279,
0.2776843375841074,
0.243249... | 6 | 6 | 0.869303 | 2.661332 | 0.867475 | 2.631675 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-2c1c9b0a81ad40e3a66c96b93815301b | B2 N2 | B2 N2 | P-1 | 2 | -0.000071 | 2025-11-25 19:28:55 | 1,064 | 1.712311 | 1.73586 | 1.402605 | 0.023549 | 0.333255 | 0.309706 | 0.333255 | -35.195834 | 0.002803 | 0.002967 | 0.000713 | -35.135834 | 0.000081 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4162314661607933, 0.0, -0.689800117279087], [-1.2449795571131907, 2.171770283210908, 0.2142663429035357], [0.0, 0.0, 13.55793959]], "pbc": [true, true, true], "a": 2.51276714, "b": 2.512463, "c": 13.55793959, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.4162314661607933,0.0,-0.689800117279087],[-1.2449795571131907,2.171770283210908,0.21426634290353572],[0.0,0.0,13.55793959]],"pbc":[true,true,true],"a":2.51276714,"b":2.512463,"c":13.55793959,"alpha":85.10779378,"beta":105.933... | 0.002161 | 0.002967 | [
-0.07929716702880363,
0.1297091114176281,
-0.1158812024896781,
0.0789386047943195,
0.16975739397961648,
-0.03257428901484847,
-0.14486075890176003,
-0.14104228241983516,
0.03649947167912879,
-0.05036400786518288,
0.103657558903277,
0.020441784470085878,
0.24948347606892485,
0.0315797934638... | [
-0.07929710082908412,
0.1297091385509987,
-0.11588123751878143,
0.07893861102700356,
0.1697573963294482,
-0.03257436342570292,
-0.14486080363929088,
-0.14104227234294378,
0.036499508007391546,
-0.0503639458348132,
0.10365757676607096,
0.020441781070745235,
0.2494835844100875,
0.03157979133... | 2 | 2 | 0.363932 | 0.010287 | 0.363932 | 0.010287 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-55c1753bdd3c4db7b901e6a752475f72 | Ca2 B2 O5 | Ca2 B2 O5 | P1 | 1 | 0.002177 | 2025-11-25 20:55:44 | 1,064 | 1.69688 | 1.770735 | 1.754424 | 0.073855 | 0.016311 | 0.057544 | 0.073855 | -67.552044 | 0.001208 | 0.001497 | 0.001453 | -67.672928 | 0.004896 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6372573895420826, 0.0, -0.1904507353094828], [0.0873934949189924, 4.770376775881735, -1.9173046155945146], [0.0, 0.0, 6.30286562]], "pbc": [true, true, true], "a": 3.64224008, "b": 5.14200245, "c": 6.30286562, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6372573895420826,0.0,-0.1904507353094828],[0.08739349491899237,4.770376775881735,-1.9173046155945146],[0.0,0.0,6.30286562]],"pbc":[true,true,true],"a":3.64224008,"b":5.14200245,"c":6.30286562,"alpha":111.89280087,"beta":92.99... | 0.001386 | 0.001497 | [
-0.09135674372970432,
-0.03323845263820688,
-0.01816937129422271,
0.028354541641148995,
0.07510532609013694,
0.05059485593966436,
-0.08097416273899263,
0.031600897607721334,
-0.013609475538765493,
0.024171151605969624,
0.026292099302571155,
-0.029607986725078757,
0.11670016039910906,
-0.05... | [
-0.0915526578342173,
-0.03306670916938418,
-0.01806565736103282,
0.028461648146212985,
0.07518765880613577,
0.05080859485833337,
-0.0807844925028801,
0.031685691426422,
-0.01377972682459588,
0.024108364188754863,
0.026395359975970024,
-0.02932893869289737,
0.11681757931121332,
-0.059416736... | 4 | 4 | 0.093724 | -0.000207 | 0.09358 | -0.000198 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-96bee1e760114b4799b9823de39ae283 | K4 Ge4 | K4 Ge4 | Cmcm | 63 | 0.00521 | 2025-11-25 20:03:20 | 1,064 | 4.373798 | 2.453963 | 1.832351 | 1.919835 | 0.621612 | 2.541447 | 2.541447 | -23.213907 | 0.658718 | 0.440267 | 0.676617 | -23.875616 | 0.005254 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.132540028064003, 0.0, -0.0015533429980852], [0.0001548980785846, 5.271836194924848, 0.0058832621512976], [0.0, 0.0, 12.45633916]], "pbc": [true, true, true], "a": 4.1325403199999995, "b": 5.271839479999999, "c": 12.45... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.132540028064003,0.0,-0.0015533429980852445],[0.00015489807858456268,5.271836194924848,0.005883262151297612],[0.0,0.0,12.45633916]],"pbc":[true,true,true],"a":4.1325403199999995,"b":5.271839479999999,"c":12.45633916,"alpha":89... | 0.591868 | 0.676617 | [
-0.024106764309415402,
-0.03551605773640468,
0.038890236555724114,
0.04913530410196105,
0.06551078735843999,
0.03574329365334847,
0.026115226606034728,
-0.05541405226977742,
0.0489494801998675,
0.07395693050131448,
0.05605803347553692,
-0.17096424682878153,
-0.01913741656606273,
0.00647926... | [
-0.024367186658432283,
-0.03545328266946283,
0.03924707390974103,
0.049226588716788186,
0.0659111745279358,
0.03563129767437981,
0.026100641758204722,
-0.0558329326630607,
0.04863802146697137,
0.0743707139122649,
0.05608959066548958,
-0.1704859796579695,
-0.019106654196312425,
0.0067937094... | 6 | 6 | 2.228066 | 0.954811 | 2.216871 | 0.957416 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-cf2785f4f0984f79bdb534881ed8bc0e | Na2 Ge2 As6 | Na4 Ge4 As12 | Cmcm | 63 | -0.000971 | 2025-11-25 19:54:32 | 1,064 | 3.714972 | 3.927789 | 3.772909 | 0.212817 | 0.154881 | 0.057937 | 0.212817 | -41.524995 | 0.203757 | 0.28623 | 0.141204 | -41.52869 | 0.035329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6668797466998453, 0.0, 0.0013629535852858], [-1.830393847906643, 6.630689233272667, 0.0019967104177236], [0.0, 0.0, 10.48806086]], "pbc": [true, true, true], "a": 3.6668799999999995, "b": 6.87869067, "c": 10.48806086,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6668797466998453,0.0,0.0013629535852857722],[-1.830393847906643,6.630689233272667,0.001996710417723602],[0.0,0.0,10.48806086]],"pbc":[true,true,true],"a":3.6668799999999995,"b":6.87869067,"c":10.48806086,"alpha":89.98336848,"... | 0.210397 | 0.28623 | [
-0.02459806563558922,
0.17717514742164303,
-0.07442776254474531,
0.05141966919035982,
0.10494948789634562,
0.1317843786705833,
0.002345651868721113,
-0.017283547308576015,
0.1115464504047838,
0.03489714730514444,
0.1328374774959697,
-0.09315101730216466,
0.08351963428676186,
0.054829132518... | [
-0.02744427573726671,
0.1769324074599909,
-0.07330645017769309,
0.0520404941007799,
0.10305093192145616,
0.13088571000234894,
0.005922011484398363,
-0.014024133112509551,
0.11057876399510969,
0.0348346663305804,
0.13452645365267185,
-0.08999331860996654,
0.08294362954048842,
0.053562514898... | 6 | 6 | 0.793505 | 0.751871 | 0.772227 | 0.740867 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-5a8ad93b3bce4480b039596114cddc3c | Li6 B2 O6 | Li6 B2 O6 | P1 | 1 | 0.002986 | 2025-11-25 19:32:33 | 1,064 | 1.583572 | 1.632544 | 1.624808 | 0.048972 | 0.007736 | 0.041236 | 0.048972 | -85.813957 | 0.001074 | 0.001225 | 0.001231 | -85.640083 | 0.009766 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.589773774475344, 0.0, -0.3897143843805122], [-1.7435268610314318, 4.462106551600875, 0.3842976809161885], [0.0, 0.0, 8.77574191]], "pbc": [true, true, true], "a": 3.61086597, "b": 4.80603428, "c": 8.77574191, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.589773774475344,0.0,-0.3897143843805122],[-1.7435268610314318,4.462106551600875,0.3842976809161885],[0.0,0.0,8.77574191]],"pbc":[true,true,true],"a":3.61086597,"b":4.80603428,"c":8.77574191,"alpha":85.41364759,"beta":96.19590... | 0.001177 | 0.001231 | [
-0.10867608109904195,
0.0100884311624907,
-0.013174026580780282,
0.00996539027536163,
0.09313246731468218,
-0.021712390600068538,
-0.05806937114635692,
0.018932327470269482,
-0.0014644950993353814,
0.020221299429940127,
-0.014348094499142464,
0.0131095687981518,
0.13168745368539678,
-0.054... | [
-0.10872757057372481,
0.009761304361189724,
-0.01319503171731051,
0.009716942278734748,
0.09307722325590174,
-0.021719050344135366,
-0.058118640326908014,
0.01889628014251737,
-0.001601519907642202,
0.020060690268754195,
-0.014325763782053627,
0.013145220746880204,
0.13147155034675795,
-0.... | 5 | 5 | 0.078707 | 0.002148 | 0.078631 | 0.002172 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-2ca4e05c8c464bd39f1ac40f944ef3ac | K4 Ge2 As2 | K4 Ge2 As2 | Amm2 | 38 | 0.001365 | 2025-11-25 19:58:36 | 1,064 | 3.431761 | 2.147961 | 2.962417 | 1.283799 | 0.814456 | 0.469344 | 1.283799 | -25.098769 | 0.09839 | 0.4883 | 0.567375 | -25.612629 | 0.005325 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.022708021244907, 0.0, -0.0024869570067966], [7.08445253783e-05, 5.242789384158945, 0.0042779829349754], [0.0, 0.0, 12.3251524]], "pbc": [true, true, true], "a": 4.02270879, "b": 5.242791129999999, "c": 12.3251524, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.022708021244907,0.0,-0.0024869570067965613],[0.00007084452537825067,5.242789384158945,0.004277982934975441],[0.0,0.0,12.3251524]],"pbc":[true,true,true],"a":4.02270879,"b":5.242791129999999,"c":12.3251524,"alpha":89.95324811,... | 0.384688 | 0.567375 | [
-0.0344265418455217,
0.04105575699081601,
0.019690513637362954,
0.0556873036735958,
0.10259910926418392,
0.03009770491051292,
0.03108182963023056,
-0.04129457749910706,
0.04589766101936179,
0.05394772642455442,
0.11027550346589475,
-0.15579338421640712,
0.029249801763829224,
0.018882696496... | [
-0.03538526161872907,
0.04112135969191901,
0.020298514357601865,
0.05547412476406908,
0.10259244781116436,
0.029469749585927192,
0.030629351450506766,
-0.04169017104002963,
0.04546769809928316,
0.05490633639544579,
0.110472869112819,
-0.15532575158224915,
0.028995059409204632,
0.0197706452... | 6 | 6 | 1.050546 | 0.600258 | 1.04097 | 0.598139 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-d09012a5c13940f79525a4cfbc5610c5 | Na2 As6 | Na2 As6 | P2_1/m | 11 | -0.001847 | 2025-11-25 20:02:50 | 1,064 | 4.408742 | 3.914091 | 3.43307 | 0.494651 | 0.481021 | 0.975672 | 0.975672 | -32.33487 | 0.102989 | 0.333628 | 0.765292 | -32.162971 | 0.050692 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.750929378852948, 0.0, -0.0009533247538764], [0.0065595992740959, 6.091273731023547, -0.8836417608820719], [0.0, 0.0, 8.98432543]], "pbc": [true, true, true], "a": 3.7509295, "b": 6.15503708, "c": 8.98432543, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.750929378852948,0.0,-0.0009533247538763785],[0.006559599274095871,6.091273731023547,-0.8836417608820719],[0.0,0.0,8.98432543]],"pbc":[true,true,true],"a":3.7509295,"b":6.15503708,"c":8.98432543,"alpha":98.25413261,"beta":90.0... | 0.400636 | 0.765292 | [
-0.05392375415406063,
0.21500537239980316,
-0.07798303548745705,
0.05703610982499761,
0.12326788246606554,
0.13335643939284095,
0.014159016099273947,
-0.002177160111155916,
0.10169136784542909,
0.03001814866533181,
0.16485720204028814,
-0.06413239048587789,
0.09268015541388856,
0.046645149... | [
-0.05539209118513397,
0.21706680666139133,
-0.07586997243978613,
0.056375751691640934,
0.12241379923035917,
0.13085301847764214,
0.015473241827186138,
-0.0009805435663240991,
0.10129226179702397,
0.034704116834350124,
0.165920505445865,
-0.06575631003368568,
0.09437389456424708,
0.04933566... | 6 | 6 | 1.183239 | 0.684062 | 1.252604 | 0.720671 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-d1f33d490b7848ae9e59d974667d96ce | Sr1 Ca1 B2 O5 | Sr1 Ca1 B2 O5 | P1 | 1 | 0.000633 | 2025-11-25 20:56:03 | 1,064 | 1.693665 | 1.737614 | 1.769492 | 0.043949 | 0.031878 | 0.075827 | 0.075827 | -67.244875 | 0.00121 | 0.00141 | 0.001498 | -67.316399 | 0.006154 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7280179107605593, 0.0, -0.1539427205221994], [0.2101499868587288, 5.988751664577732, -2.181531492045005], [0.0, 0.0, 5.27249309]], "pbc": [true, true, true], "a": 3.73119497, "b": 6.37717721, "c": 5.27249309, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7280179107605593,0.0,-0.15394272052219937],[0.21014998685872885,5.988751664577732,-2.181531492045005],[0.0,0.0,5.27249309]],"pbc":[true,true,true],"a":3.73119497,"b":6.37717721,"c":5.27249309,"alpha":110.00390508,"beta":92.36... | 0.001373 | 0.001498 | [
-0.09957499311814527,
-0.028599396232879375,
-0.012282317701118794,
-0.00011729816284125154,
0.07260092891686071,
0.04099171509356097,
-0.08694184366559443,
0.031626225320800776,
-0.006125533686366972,
0.027906747384552295,
0.02622646428321981,
-0.03791028022780177,
0.10932696130588387,
-0... | [
-0.0992767876176141,
-0.028644371162192886,
-0.012278184062246815,
-0.00009898726740664412,
0.07247219474283817,
0.04105490619452542,
-0.08710961224540782,
0.03166886719523257,
-0.006204904826623386,
0.027857629815206047,
0.026349957134648702,
-0.03798381840578495,
0.10947234789978894,
-0.... | 4 | 4 | 0.065502 | 0.001455 | 0.065443 | 0.001481 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-d2626fe4f06f46a0a5e47a6a9b5c0863 | Na2 B2 O4 | Na4 B4 O8 | Cmc2_1 | 36 | 0.003057 | 2025-11-25 20:12:47 | 1,064 | 1.450138 | 1.537921 | 1.562562 | 0.087783 | 0.024641 | 0.112424 | 0.112424 | -53.980238 | 0.000759 | 0.001138 | 0.001184 | -53.753162 | 0.002128 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.877511443674785, 0.0, 1.337103320450898], [-0.0018059489894361, 4.508430337922273, -5.79033731159e-05], [0.0, 0.0, 6.16591139]], "pbc": [true, true, true], "a": 4.10157778, "b": 4.5084307, "c": 6.16591139, "alpha": 90... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.877511443674785,0.0,1.337103320450898],[-0.00180594898943609,4.508430337922273,-0.000057903373115883985],[0.0,0.0,6.16591139]],"pbc":[true,true,true],"a":4.10157778,"b":4.5084307,"c":6.16591139,"alpha":90.00073587,"beta":70.9... | 0.001027 | 0.001184 | [
-0.10711234449151003,
-0.02612613018193597,
0.0219563814836768,
0.028302352513133233,
0.08879290573027597,
0.036567665930261284,
-0.04361982140433841,
0.04482075218211586,
0.021289092810960197,
0.04730534156556056,
0.013825109732761364,
-0.006710980783546497,
0.10522878531198526,
-0.100406... | [
-0.10684122179032289,
-0.02629998390654737,
0.021809029468085266,
0.02801360885262475,
0.08843532982601723,
0.036461703403769655,
-0.04385463877040525,
0.04490053401144457,
0.021292783043167417,
0.04751288431668866,
0.013722044322296722,
-0.006396720679268726,
0.10503420240929387,
-0.10043... | 4 | 4 | 0.07611 | 0.005074 | 0.076078 | 0.005054 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-c763f06dcb5f4e4c9a53bc6ae38c95e9 | K2 Hg1 O2 | K4 Hg2 O4 | Immm | 71 | -0.000823 | 2025-11-25 19:59:14 | 1,064 | 1.584679 | 1.993654 | 1.585815 | 0.408975 | 0.40784 | 0.001136 | 0.408975 | -17.509985 | 0.002713 | 0.007549 | 0.002775 | -17.81468 | 0.001277 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.14097057966756, 0.0, 0.0004572274597263], [-2.5559089412858187, 5.891078477860372, 2.4838340744854595], [0.0, 0.0, 5.00374062]], "pbc": [true, true, true], "a": 5.1409706, "b": 6.885267450000001, "c": 5.00374062, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.14097057966756,0.0,0.0004572274597262918],[-2.5559089412858187,5.891078477860372,2.4838340744854595],[0.0,0.0,5.00374062]],"pbc":[true,true,true],"a":5.1409706,"b":6.885267450000001,"c":5.00374062,"alpha":68.85397016,"beta":8... | 0.004346 | 0.007549 | [
0.003970549225691067,
-0.08417142357772522,
0.05789880870175793,
-0.06991142646500068,
-0.03733938511468808,
-0.06461898365674808,
-0.010651639564382458,
0.000531405223222936,
-0.028618582004136417,
0.02197984544296632,
-0.06763935014276189,
-0.1823288602891236,
-0.013098833619924694,
-0.0... | [
0.003894833852177276,
-0.08419989460752844,
0.05796517037308757,
-0.07008512306123178,
-0.03716674917776251,
-0.06448322921549579,
-0.010755111709161136,
0.00037966452220502547,
-0.028760400659806014,
0.021968802089095074,
-0.06760688552341769,
-0.18243932885704733,
-0.013048307703246576,
... | 6 | 6 | 0.370906 | 0.069473 | 0.370568 | 0.068979 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-318766d8d42c4462a50e08da86f6898e | Y2 W2 N6 | Y2 W2 N6 | P2_1/m | 11 | -0.001315 | 2025-11-25 20:28:47 | 1,064 | 2.846423 | 2.983075 | 2.844239 | 0.136652 | 0.138835 | 0.002183 | 0.138835 | -98.942656 | 0.024926 | 0.020834 | 0.022308 | -98.735336 | 0.006501 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.691329449675167, 0.0, -4.89707348782e-05], [0.0001518210952592, 5.291781005309641, -1.9219857760762595], [0.0, 0.0, 8.11861364]], "pbc": [true, true, true], "a": 3.69132945, "b": 5.63000671, "c": 8.11861364, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.691329449675167,0.0,-0.00004897073487817092],[0.00015182109525922017,5.291781005309641,-1.9219857760762595],[0.0,0.0,8.11861364]],"pbc":[true,true,true],"a":3.69132945,"b":5.63000671,"c":8.11861364,"alpha":109.96112595,"beta"... | 0.022689 | 0.024926 | [
0.1142873635532859,
0.050903355816621185,
0.0370257771758602,
-0.04413096988195288,
0.09016477830423272,
-0.1267290124456604,
-0.09089167331508859,
0.011955249028810793,
0.07076491233457775,
0.020735087719583063,
-0.064674480615811,
-0.06888224285507585,
0.049432476530369376,
0.06288718489... | [
0.1144234441917175,
0.05066252564355452,
0.03659981451856612,
-0.044024221170341535,
0.0897750221512654,
-0.12712931855193366,
-0.09031736127549186,
0.011810808460208929,
0.07034343930956685,
0.020785110255748765,
-0.06464305434995038,
-0.0679478995715021,
0.04961079154547825,
0.0628968681... | 2 | 2 | 0.262384 | 0.116364 | 0.261216 | 0.111787 | crystal-diffusers | test_08-25_11-04/epoch=09-step=0160.ckpt |
cd-251023-807c755b063c4c9a94bc71712c9da33c | B4 O4 F4 | B4 O4 F4 | P2_1 | 4 | -0.001472 | 2025-11-25 19:33:09 | 1,064 | 1.496697 | 1.413011 | 1.375718 | 0.083686 | 0.037293 | 0.120979 | 0.120979 | -84.734141 | 0.000902 | 0.000495 | 0.0004 | -84.963699 | 0.006159 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3957563072089885, 0.0, 0.0167316261258151], [0.0070312622028506, 5.123348526151693, 0.0316596321121912], [0.0, 0.0, 7.54394462]], "pbc": [true, true, true], "a": 4.39578815, "b": 5.12345117, "c": 7.54394462, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3957563072089885,0.0,0.01673162612581508],[0.00703126220285056,5.123348526151693,0.03165963211219124],[0.0,0.0,7.54394462]],"pbc":[true,true,true],"a":4.39578815,"b":5.12345117,"c":7.54394462,"alpha":89.64594668999999,"beta":... | 0.000599 | 0.000902 | [
-0.05690416660920525,
-0.05304842417591285,
0.03999567372945824,
0.0748060119973864,
0.10332929725343369,
0.09120083937800433,
-0.07236764372885274,
0.07582531949461409,
0.08117797966204558,
0.04280856628485577,
0.015799771837383694,
0.05365692896652505,
0.10853531716330689,
-0.15540815037... | [
-0.056281334267646844,
-0.05329481309394615,
0.0396629900228243,
0.07485630293645396,
0.1028627477022574,
0.09111829842305928,
-0.07287532014847399,
0.07610313681531507,
0.08118529463194034,
0.04320535443326573,
0.015689152047636937,
0.05343770043335516,
0.10841213446079916,
-0.15547195547... | 4 | 4 | 0.083042 | 0.001383 | 0.08234 | 0.001417 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-164946b01baa440a9b1fe4d1c378d2b2 | B2 N2 | B4 N4 | Cc | 9 | -0.000071 | 2025-11-25 19:26:52 | 1,064 | 1.798335 | 1.755081 | 1.536132 | 0.043255 | 0.218948 | 0.262203 | 0.262203 | -35.196922 | 0.003086 | 0.00282 | 0.001367 | -35.135834 | 0.000107 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.3974158278522153, 0.0, 0.7530195404882124], [-0.9144333093923741, 1.9588462297810245, -1.2809165855003282], [0.0, 0.0, 13.15867215]], "pbc": [true, true, true], "a": 2.51289496, "b": 2.51277021, "c": 13.15867215, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.3974158278522153,0.0,0.7530195404882124],[-0.9144333093923741,1.9588462297810245,-1.2809165855003282],[0.0,0.0,13.15867215]],"pbc":[true,true,true],"a":2.51289496,"b":2.51277021,"c":13.15867215,"alpha":120.64802616,"beta":72.... | 0.002425 | 0.003086 | [
-0.07927090493090179,
0.12963427540197356,
-0.11587349723108718,
0.07892385663689745,
0.16963250503730962,
-0.0325851851723096,
-0.14485916302055418,
-0.14097332262515588,
0.03657241148394286,
-0.050331269156922195,
0.10361725005891843,
0.020501929535481356,
0.24937763435548335,
0.03149240... | [
-0.0792707385050655,
0.1296343762317022,
-0.11587358654523111,
0.0789238569856219,
0.16963254627770924,
-0.032585350028397665,
-0.1448592398219461,
-0.14097335656547497,
0.036572456186277996,
-0.05033115286665474,
0.10361733496888698,
0.02050195154691488,
0.24937790214037034,
0.03149243233... | 2 | 2 | 0.363938 | 0.010283 | 0.363938 | 0.010283 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-fe2a9f0ecf8b47a6baaefac3f420261d | B2 F6 | B2 F6 | P2_1 | 4 | 0.000368 | 2025-11-25 20:52:39 | 1,064 | 1.30916 | 1.286157 | 1.299577 | 0.023003 | 0.01342 | 0.009583 | 0.023003 | -46.479513 | 0.000306 | 0.000272 | 0.000269 | -46.86969 | 0.030818 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.824049388454568, 0.0, 0.0163335729793128], [-2.448106641030709, 5.513293534580112, -0.018248652917448], [0.0, 0.0, 4.91514583]], "pbc": [true, true, true], "a": 4.82407704, "b": 6.032409530000001, "c": 4.91514583, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.824049388454568,0.0,0.01633357297931277],[-2.448106641030709,5.513293534580112,-0.018248652917448017],[0.0,0.0,4.91514583]],"pbc":[true,true,true],"a":4.82407704,"b":6.032409530000001,"c":4.91514583,"alpha":90.17332583,"beta"... | 0.000282 | 0.000306 | [
-0.08516675163651732,
-0.04554360843902622,
0.05996658512344011,
0.08586689533351236,
0.09953327694657549,
0.1303807503721189,
-0.05340911310385093,
0.07562385176900344,
0.09243681737930018,
0.038143826373291535,
0.01020104988044831,
0.08623018831064423,
0.08672542676296573,
-0.18236814692... | [
-0.08485392358875041,
-0.04553510970568198,
0.05995516006274214,
0.0856298367003402,
0.09941993849332484,
0.1308634339611756,
-0.053799203675589886,
0.07559160045640087,
0.09239400742315859,
0.03821852735916567,
0.010190733021422399,
0.08568813238835321,
0.0872985738809084,
-0.182357063803... | 4 | 4 | 0.030519 | 0.001755 | 0.028482 | 0.001711 | crystal-diffusers | test_08-25_11-04/epoch=04-step=0080.ckpt |
cd-251023-abe058a684bb48e08ba25770cde8e283 | Li2 B4 O6 F2 | Li1 B2 O3 F1 | P1 | 1 | 0.000005 | 2025-11-25 20:35:00 | 1,064 | 1.528987 | 1.483172 | 1.487784 | 0.045814 | 0.004611 | 0.041203 | 0.045814 | -99.919788 | 0.000719 | 0.000573 | 0.000571 | -99.955109 | 0.012122 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4623946724282355, 0.0, -0.0148736166009733], [0.0338090642235022, 5.256850938461814, -1.144441977443329], [0.0, 0.0, 6.83291118]], "pbc": [true, true, true], "a": 4.4624194600000004, "b": 5.38009036, "c": 6.83291118, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4623946724282355,0.0,-0.014873616600973336],[0.033809064223502196,5.256850938461814,-1.144441977443329],[0.0,0.0,6.83291118]],"pbc":[true,true,true],"a":4.4624194600000004,"b":5.38009036,"c":6.83291118,"alpha":102.28168081000... | 0.000621 | 0.000719 | [
-0.06485995288589491,
-0.001361471539258655,
0.011052445128452867,
0.09295205606157567,
0.12091347797877179,
0.04820253456467078,
-0.08257254805553937,
0.04537493908234796,
0.06132683381755568,
0.016353412732921728,
0.0041294754114068076,
0.03238548289702187,
0.1516785741352913,
-0.1110774... | [
-0.06394427626431252,
-0.0016661652045764602,
0.010739713289960076,
0.09276829888194804,
0.11994481245318857,
0.0480858838763279,
-0.08384454673351527,
0.045108419736193346,
0.061642290731517814,
0.01689875802892515,
0.00450752248621171,
0.03267423817237666,
0.15151475304463366,
-0.1107325... | 4 | 4 | 0.0853 | 0.001958 | 0.084792 | 0.002174 | crystal-diffusers | test_08-25_11-04/epoch=24-step=0400.ckpt |
cd-251023-a9220670178d4f0fb65ab3ad9614eeee | Na2 B2 O2 F4 | Na4 B4 O4 F8 | Cc | 9 | 0.001645 | 2025-11-25 19:30:18 | 1,064 | 1.428776 | 1.422638 | 1.424465 | 0.006137 | 0.001826 | 0.004311 | 0.006137 | -60.525368 | 0.000455 | 0.000457 | 0.000456 | -60.653877 | 0.014618 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.437612249036457, 0.0, -0.1066177741306808], [0.2385222469342116, 4.384442324535389, -1.9220072840993856], [0.0, 0.0, 5.93890967]], "pbc": [true, true, true], "a": 4.43889286, "b": 4.79315547, "c": 5.93890967, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.437612249036457,0.0,-0.10661777413068077],[0.2385222469342116,4.384442324535389,-1.9220072840993856],[0.0,0.0,5.93890967]],"pbc":[true,true,true],"a":4.43889286,"b":4.79315547,"c":5.93890967,"alpha":113.64008109,"beta":91.376... | 0.000456 | 0.000457 | [
-0.08550291854067753,
-0.003621970971381164,
0.02982759483052666,
0.12366800980700092,
0.12480487212363567,
0.0604067786292275,
-0.07382781916656364,
0.04117070717058957,
0.061735547533420844,
0.011751802611008938,
0.009416309603538568,
0.009773951796377281,
0.14034822372415015,
-0.1259030... | [
-0.08488045658914305,
-0.004109929065323299,
0.02970041404755468,
0.12279251881014057,
0.12453546623828057,
0.06063044408719925,
-0.07460206907190685,
0.04130814833137974,
0.06183704785428394,
0.012125870239369532,
0.009795698731801465,
0.009477149991870224,
0.1402550421870083,
-0.12521990... | 4 | 4 | 0.002445 | -0.001089 | 0.00158 | -0.001192 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.