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-a7dd8e331b0749c6b1077af495b70b1b | B2 As2 O8 | B2 As2 O8 | I-4 | 82 | 0.000006 | 2026-02-23 22:32:34 | 1,064 | 1.863251 | 1.863332 | 1.824803 | 0.000081 | 0.038529 | 0.038448 | 0.038529 | -82.326355 | 0.00212 | 0.00212 | 0.00211 | -82.388672 | 0.010444 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.521155447962742, -0.0037674724632393, 0.005226739131165], [0.0035568635177903, 4.521447460577408, 0.0058590850930522], [-0.0044677409919726, -0.0051493398206847, 6.867735488021791]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.570942631352279,0.0,0.008229766843337915],[0.007406652500893629,4.574362761154078,0.009323970516296904],[0.0,0.0,6.89863539]],"pbc":[true,true,true],"a":4.57095004,"b":4.57437826,"c":6.89863539,"alpha":89.88321374,"beta":89.8... | 0.002117 | 0.00212 | [
-0.034140966952252605,
-0.016750196822152816,
0.01969840073630616,
0.06826406133772338,
0.07512209489073025,
0.08143869155184351,
-0.07649761342185774,
0.12040512280832712,
0.04103729332657776,
0.004059985108387178,
0.010103685051059763,
0.00962408702279381,
0.030047589641919937,
-0.186707... | [
-0.028703532914761593,
-0.020949730382110898,
0.019773469108520052,
0.07926996582633354,
0.07504859969449416,
0.08261322405845815,
-0.07869751694659531,
0.12326524036690917,
0.04161382785895689,
0.0022967412653466506,
0.009772365215650504,
0.005272765939255768,
0.0318038454945839,
-0.19094... | 4 | 4 | 0.121462 | 0.004175 | 0.101018 | 0.00375 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-fd51a3babd184fc5bc49d57e436c8375 | Rb4 C2 O4 F4 | Rb4 C2 O4 F4 | P1 | 1 | 0.002195 | 2026-02-24 08:01:09 | 1,064 | 1.443641 | 1.4988 | 1.548225 | 0.055158 | 0.049425 | 0.104584 | 0.104584 | -78.101751 | 0.000554 | 0.000767 | 0.000969 | -78.371239 | 0.017124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.946303313337827, -0.0515475377969471, -0.0422249918423926], [-0.7745450883768896, 7.510580622700179, 0.1353129578289791], [0.0015382022961238, 0.0360782164378489, 9.524641414918301]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.053882703759639,0.0,-0.04286209774084715],[-0.6962558158650209,7.594283387210511,0.10653807620807472],[0.0,0.0,9.50233542]],"pbc":[true,true,true],"a":4.0541092899999995,"b":7.626877650000001,"c":9.50233542,"alpha":89.1996225... | 0.000763 | 0.000969 | [
0.02311227403686585,
-0.032375160340569746,
-0.007401660247186681,
-0.07237712946836326,
0.051052040226109895,
0.046704263869556235,
-0.04640563160776634,
0.0012975950622284849,
-0.028155359609959938,
0.004544500085820554,
0.005330626974717256,
-0.09078772344508579,
0.037379866906402305,
-... | [
0.022265738705242198,
-0.03243394566861547,
-0.006204586439806958,
-0.0688095102145863,
0.05056592247836912,
0.04948719217413431,
-0.04821600799960341,
0.00007347080066510969,
-0.028702771846108845,
0.0037150621176688593,
0.0055569129457020685,
-0.08973310218593902,
0.03794090565892939,
-0... | 8 | 8 | 0.104171 | -0.011186 | 0.106578 | -0.011274 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-2f06517538dd452c8741b285190025dd | Rb3 Na2 Nb1 O3 F4 | Rb3 Na2 Nb1 O3 F4 | Pm | 6 | 0.004468 | 2026-02-23 23:46:55 | 1,064 | 1.706167 | 1.633769 | 1.696645 | 0.072398 | 0.062876 | 0.009522 | 0.072398 | -71.484672 | 0.002432 | 0.001469 | 0.001945 | -70.915443 | 0.018322 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9013417362220766, 0.0004853398870017, 0.0032748984512255], [0.0033514510778502, 8.709446608371847, -4.946737334492594], [-0.0031745758764508, -0.0055113443329438, 6.954550699271826]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9260556237337245,0.0,0.0050952116287342015],[-0.000027618148538897147,8.948377138985919,-4.997537299234526],[0.0,0.0,7.03627254]],"pbc":[true,true,true],"a":3.9260589300000004,"b":10.249333270000001,"c":7.03627254,"alpha":119... | 0.001949 | 0.002432 | [
-0.04553859278360416,
-0.02364293599207173,
0.042151544958254204,
-0.07066091070036293,
0.07463841553965506,
-0.019961315629460012,
-0.027036533120582407,
0.008231182069434814,
-0.02840371308456228,
-0.024246722573537265,
-0.0191327033470119,
-0.08540722770776288,
0.0559293360228685,
-0.10... | [
-0.0500616819527778,
-0.01777616871440043,
0.04454460503882242,
-0.06978876479297667,
0.0823184045817505,
-0.015255436111510543,
-0.027406032822582846,
-0.00012330075857272098,
-0.028649557295239672,
-0.025175062675083335,
-0.01754849527902216,
-0.0826311655058388,
0.062402830171186516,
-0... | 8 | 0 | 0.084793 | 0.007804 | 0.045127 | -0.016707 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-a28daaca448e4cc0b3a1f2ea53294ad9 | Li3 I4 O12 | Li3 I4 O12 | P1 | 1 | 0.003281 | 2026-02-24 03:26:32 | 1,064 | 2.198039 | 2.022477 | 1.827238 | 0.175562 | 0.195239 | 0.3708 | 0.3708 | -84.971793 | 0.535887 | 0.491847 | 0.656811 | -85.560898 | 0.045116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.525581964171206, 0.0130213310092914, -0.1108442162968317], [0.0396548413783941, 6.03315303247728, 0.5992539309648978], [0.0175243427801891, 0.0664924660058285, 8.11837232629372]], "pbc": [true, true, true], "a": 5.526... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.604035276680683,0.0,-0.12349460146875535],[0.024336960745422808,6.379661635422815,0.5504344633195078],[0.0,0.0,8.15123708]],"pbc":[true,true,true],"a":5.60539582,"b":6.4034094800000005,"c":8.15123708,"alpha":85.06879261,"beta... | 0.561515 | 0.656811 | [
-0.013708971373266373,
-0.0889639633602729,
0.09117481989713727,
-0.043919529984476326,
-0.1075815695619864,
0.04309476467012202,
-0.08238639348352704,
0.07776597535882003,
-0.03885639043193038,
0.017509582116943617,
-0.07944115482915945,
-0.20118092258827702,
-0.032180677143019205,
-0.094... | [
0.0003062370088873362,
-0.11179422961766461,
0.09697138472741583,
-0.031169384656823423,
-0.11199854909285432,
0.04346355324222676,
-0.09123287388221506,
0.07683937320916599,
-0.036053156100129706,
0.010483381922021303,
-0.08443615511697677,
-0.21404968061808963,
-0.02845239542505065,
-0.0... | 7 | 7 | 0.218073 | 0.241532 | 0.230128 | 0.226867 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251119-41738cf9623f48c49735c6c153cf1e41 | Sr1 Li2 I4 O12 | Sr1 Li2 I4 O12 | P1 | 1 | 0.00269 | 2026-02-24 05:39:00 | 1,064 | 1.996076 | 2.035368 | 2.03748 | 0.039291 | 0.002112 | 0.041403 | 0.041403 | -89.239787 | 0.004509 | 0.004667 | 0.00481 | -89.50518 | 0.035375 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.746391707179197, 0.0370262990988312, -1.4188024353649549], [-2.611248815570698, 5.761800170689041, -0.8956659717729791], [-0.024656584237457, -0.0504261409874306, 8.23720389597265]], "pbc": [true, true, true], "a": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.906542093499824,0.0,-1.4204784471771392],[-2.7022660422355034,5.837878927355285,-0.8816688086229334],[0.0,0.0,8.36683132]],"pbc":[true,true,true],"a":7.05110507,"b":6.49310496,"c":8.36683132,"alpha":97.8040378,"beta":101.6220... | 0.004662 | 0.00481 | [
-0.039268495910873245,
-0.05974039278759037,
0.08319682621890671,
-0.10295376663639368,
-0.09861140372076203,
0.06914139133367092,
-0.08059289491823926,
0.05819628224506694,
-0.05796118993026714,
0.02304438830454274,
-0.05834876714129292,
-0.19935756712367936,
-0.02790763155900751,
-0.0900... | [
-0.03575937113231429,
-0.06537579436649221,
0.0831612862257998,
-0.09239674816873897,
-0.09628743953239088,
0.0696719310243337,
-0.08763990373878297,
0.054566768019978465,
-0.056239644589080755,
0.02243394562412746,
-0.05904934242717254,
-0.20491513912419143,
-0.026884804006341915,
-0.0884... | 7 | 7 | 0.209478 | -0.012992 | 0.221898 | -0.02042 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-b8f1bf48da6449e6a6c17257fde54aba | K5 Rb1 F8 | K5 Rb1 F8 | Pm | 6 | 0.003294 | 2026-02-24 01:09:11 | 1,064 | 1.245013 | 1.352358 | 1.228671 | 0.107344 | 0.123686 | 0.016342 | 0.123686 | -53.243701 | 0.199395 | 0.187007 | 0.523004 | -54.098595 | 0.009741 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.113164511453521, -0.0004334139426359, -0.0016840846595037], [0.0021967905526698, 6.89860097846644, -0.8729636994893866], [0.0023273599642636, 0.0475715818124939, 9.9014404877389]], "pbc": [true, true, true], "a": 4.11... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.151833398957155,0.0,-0.0026739135408163544],[0.0031386133767688706,6.976143836999319,-0.9131375414390563],[0.0,0.0,9.97582553]],"pbc":[true,true,true],"a":4.15183426,"b":7.03565298,"c":9.97582553,"alpha":97.45729428999998,"be... | 0.303135 | 0.523004 | [
-0.04905294885928567,
-0.0706351672880837,
0.04623756450548657,
-0.030361776245886145,
0.02274475173304278,
-0.06021532873951203,
-0.03573835272103002,
0.029948779697337582,
-0.00026456567864696433,
0.0269802906528957,
-0.03638193273171053,
-0.03286434233861245,
-0.005281507476594919,
-0.1... | [
-0.051490211169013686,
-0.0711698928100032,
0.048634639343350605,
-0.031291498572429646,
0.021839877129439227,
-0.057463597494500716,
-0.03455094089840902,
0.028548982371008336,
-0.0003293862153370676,
0.027820195314048574,
-0.03646732026249279,
-0.03243964753823186,
-0.004328118215439995,
... | 8 | 8 | 0.195215 | 0.122505 | 0.20098 | 0.116203 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-21acd8caafbd4efe8e0be225d5d62910 | K1 Sr2 I4 O12 | K1 Sr2 I4 O12 | P1 | 1 | 0.003345 | 2026-02-23 21:32:20 | 1,064 | 2.229497 | 2.303485 | 2.09764 | 0.073988 | 0.205845 | 0.131857 | 0.205845 | -89.582062 | 0.151514 | 0.16169 | 0.026339 | -90.858444 | 0.073178 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.773862525820353, -0.0164115587912578, -0.4084178488030784], [-2.571037356574146, 6.717226052902664, 1.274221280581222], [0.0384977014574989, 0.1065640473514937, 9.311495685699185]], "pbc": [true, true, true], "a": 5.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.86507803319749,0.0,-0.43831633394072755],[-2.604617400783254,7.087202772723057,1.2225458502539968],[0.0,0.0,9.43485892]],"pbc":[true,true,true],"a":5.88143363,"b":7.64899296,"c":9.43485892,"alpha":80.80291561000001,"beta":94.... | 0.113181 | 0.16169 | [
-0.024674333941895298,
-0.072425928522921,
0.08480298483233815,
-0.14611156300749206,
-0.08758876989296922,
0.10184318915824524,
-0.08226298637982422,
0.0480459585605433,
-0.07122902110110436,
0.030047934493621566,
-0.04695731127894998,
-0.2420538512656435,
-0.025188423580998546,
-0.082189... | [
-0.016190421924184673,
-0.08827307353260988,
0.08678889987794541,
-0.13096804880931892,
-0.09703397978306114,
0.09978856403654968,
-0.0877752881521692,
0.04430995487494973,
-0.06636981503549433,
0.03202776623139276,
-0.046903497762954265,
-0.24712517493036468,
-0.02753078403897958,
-0.0825... | 7 | 7 | 0.175971 | -0.064222 | 0.171341 | -0.062631 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-a31920133895417b8ff5bd43a8f20aef | K1 Rb6 F7 | K1 Rb6 F7 | P1 | 1 | 0.005304 | 2026-02-24 04:58:22 | 1,064 | 1.456159 | 1.458527 | 1.457395 | 0.002367 | 0.001132 | 0.001236 | 0.002367 | -55.628155 | 0.000652 | 0.000651 | 0.000652 | -56.419186 | 0.008775 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.635472009145197, -0.0035448355329498, -0.0272638216482174], [-0.0205825513193251, 7.266930482507891, -4.231222017573127], [0.0010636605291237, -0.0087252487170569, 8.310501962173207]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.740038543511467,0.0,-0.02797429516133409],[-0.015796015819474714,7.241587807206454,-4.223609326362354],[0.0,0.0,8.3105148]],"pbc":[true,true,true],"a":5.740106709999999,"b":8.38330002,"c":8.3105148,"alpha":120.25253921000001,... | 0.000652 | 0.000652 | [
0.00900485039314109,
-0.062179581928664795,
0.06347532988898956,
-0.08319948951878894,
0.07538239668778965,
-0.051782185220580305,
-0.04593125647962683,
-0.024731668797232837,
-0.05976778469256777,
-0.04031365819394067,
-0.024365662135243406,
-0.06728497281415337,
0.04504438755064227,
-0.1... | [
0.00835827916886032,
-0.06126900519866261,
0.06460910737624034,
-0.08295956963019016,
0.07585775767036636,
-0.05013590180543182,
-0.04609119527212452,
-0.025931083130081824,
-0.060161503911452766,
-0.040817161310278856,
-0.02399971535750061,
-0.06663343781366884,
0.046395381618670815,
-0.1... | 8 | 8 | 0.465973 | 0.055557 | 0.435713 | 0.047431 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251027-86d59ffa805d40c78ab27e9748784a19 | Cs2 K2 S2 O8 | Cs2 K2 S2 O8 | P6_3mc | 186 | 0.002621 | 2026-02-24 06:31:12 | 1,064 | 1.649697 | 1.65 | 1.645114 | 0.000303 | 0.004886 | 0.004583 | 0.004886 | -77.438872 | 0.00097 | 0.00097 | 0.000942 | -77.625061 | 0.018143 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.106891296270637, -0.00101570231778, -0.0032341091186839], [-3.0602360058282128, 5.272610267660516, 0.0055485009746064], [0.0015202709347934, -0.0013990918626865, 8.047557033421505]], "pbc": [true, true, true], "a": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.17074969047487,0.0,-0.004470723767865024],[-3.091349906224763,5.331305586123421,0.0072027851220194256],[0.0,0.0,8.24002338]],"pbc":[true,true,true],"a":6.17075131,"b":6.1627360300000005,"c":8.24002338,"alpha":89.93303473,"bet... | 0.000961 | 0.00097 | [
0.009500129253007064,
-0.017167061585998688,
-0.01909722763099823,
-0.09564004849083217,
0.039756639193688784,
0.0881101529327339,
-0.1298204057243244,
0.021916409195438913,
-0.07391696159942941,
0.009483628956203952,
0.023316341686042352,
-0.09099191673148824,
-0.04259819580081493,
-0.140... | [
0.004872523887059075,
-0.017325455389807128,
-0.01999162848106192,
-0.08810015554354231,
0.04127690390627497,
0.09299562485468342,
-0.1326510374582537,
0.0184750501556008,
-0.0754716521806839,
0.00725246302473707,
0.02344228043890784,
-0.08694521917373496,
-0.042358064929375265,
-0.1400300... | 8 | 8 | 0.009677 | 0.012551 | 0.01065 | 0.011612 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=49-step=0950.ckpt |
cd-251023-e24fce486c8144b3a582b62aa97e71ec | K2 Rb2 P2 O7 F1 | K2 Rb2 P2 O7 F1 | P3 | 143 | 0.003453 | 2026-02-24 03:22:37 | 1,064 | 1.68057 | 1.679659 | 1.778637 | 0.000911 | 0.098978 | 0.098067 | 0.098978 | -82.113221 | 0.037636 | 0.035424 | 0.05701 | -82.446503 | 0.007467 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.104933935005307, 0.0002901674961566, 0.0271879965609578], [-3.063401431353362, 5.290727803234343, -0.0127704270193789], [0.0225074384109598, 0.0046963257564818, 7.849492495697589]], "pbc": [true, true, true], "a": 6.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.1346902767312,0.0,0.009841015243838316],[-3.0785765939599274,5.318571231607158,-0.007259700969765229],[0.0,0.0,7.94594247]],"pbc":[true,true,true],"a":6.13469817,"b":6.145314190000001,"c":7.94594247,"alpha":90.06768577000001,... | 0.043357 | 0.05701 | [
-0.023957645641007656,
-0.02049416025503304,
0.007918293944229998,
-0.056482998323144795,
0.04643814411078941,
0.018873448418038907,
-0.08312058303894938,
0.012198042854770429,
-0.009414572459257227,
0.005033000918482302,
0.027093690436588286,
-0.043358373226736545,
0.028007632585713822,
-... | [
-0.02670774972823284,
-0.02004513347118071,
0.007794259919731982,
-0.05368710779197115,
0.04665795407923369,
0.02144985134839691,
-0.08391831270604808,
0.011335312836781753,
-0.010478158409700742,
0.003640096691495423,
0.027855836144063107,
-0.04144019484574659,
0.02881637394731915,
-0.136... | 8 | 8 | 0.118921 | 0.094387 | 0.119567 | 0.10077 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-89cde42b6dc44398a9b1569c577e080a | K5 P2 O7 | K10 P4 O14 | Cm | 8 | 0.007484 | 2026-02-24 03:16:40 | 1,064 | 1.617932 | 1.622129 | 1.603809 | 0.004197 | 0.01832 | 0.014122 | 0.01832 | -79.757437 | 0.001823 | 0.001757 | 0.00212 | -80.034691 | 0.015874 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.958415935749177, 0.0010092602649286, -0.0148672820271692], [-2.9845142901438257, 5.0363680820187335, -0.9515313484691437], [0.005207587417895, 0.0703353496524034, 8.85559167990668]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.956776103279083,0.0,-0.018787239395303922],[-2.9841488132501577,5.097530187012024,-1.0095211524846364],[0.0,0.0,9.03570516]],"pbc":[true,true,true],"a":5.95680573,"b":5.99241947,"c":9.03570516,"alpha":99.69866250000001,"beta"... | 0.0019 | 0.00212 | [
-0.050078760444302005,
-0.0200691002040709,
0.03607160587115615,
-0.06911098563574794,
0.05915366569732621,
0.012513445720333785,
-0.06292274540039595,
0.019344159631710402,
-0.010868830543707242,
0.01946271319338056,
0.02406530489625115,
-0.06543580518060439,
0.05289950382953536,
-0.11463... | [
-0.05285858322684397,
-0.01959375488730347,
0.03679772242187226,
-0.06791061643005682,
0.06071921469219526,
0.014650791022462814,
-0.06321564455259648,
0.018025739335456117,
-0.013102885494570974,
0.018059566921379284,
0.02496413694357614,
-0.06431278329560246,
0.05451842056138897,
-0.1142... | 8 | 8 | 0.005152 | 0.015328 | 0.005344 | 0.011702 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251027-2ed95c4118514fcaabb0fca78f32431e | Na3 N5 O11 | Na3 N5 O11 | P1 | 1 | 0.009447 | 2026-02-23 21:39:45 | 1,064 | 1.612528 | 1.364413 | 0.981549 | 0.248114 | 0.382864 | 0.630979 | 0.630979 | -111.638499 | 0.062014 | 0.204264 | 0.814885 | -111.646584 | 0.047869 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.44276827568436, 0.0598997055214826, -0.255511561636155], [-1.0199129183475206, 5.632193081198671, 0.6007300141367992], [0.2874029368327814, -0.0326456477587397, 10.430155030166548]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.647958720339993,0.0,-0.39300458984814135],[-1.1591302073596543,5.797873947345599,0.6726907113515148],[0.0,0.0,10.81159067]],"pbc":[true,true,true],"a":4.66454423,"b":5.950751040000001,"c":10.81159067,"alpha":83.50923925,"beta... | 0.360388 | 0.814885 | [
-0.01775019780035426,
-0.04633052569706129,
-0.14341994906123232,
-0.10872681096822671,
-0.1280979680918028,
0.040706462417783536,
0.029063062093654918,
0.14220407746990124,
0.03647322641200839,
0.05879475963555031,
0.0073134377449259715,
-0.08848455200882359,
-0.13743733829577226,
-0.0777... | [
-0.019246521999591412,
-0.04995229459541575,
-0.1424536942306418,
-0.0928539211890974,
-0.13866188743858074,
0.0318858159924136,
0.023401155838135065,
0.13511338531814676,
0.041662182982124187,
0.06810026776331579,
0.0028847160269765276,
-0.08738918556797637,
-0.13513155759409676,
-0.08429... | 7 | 7 | 0.456797 | 0.076522 | 0.446308 | 0.036898 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=224-step=4275.ckpt |
cd-251023-3381ff91cd784058a4da90c78ff1ab62 | Cs4 C2 O5 F2 | Cs4 C2 O5 F2 | Pm | 6 | 0.005469 | 2026-02-23 23:57:25 | 1,064 | 1.525517 | 1.670421 | 1.614746 | 0.144904 | 0.055674 | 0.089229 | 0.144904 | -74.254704 | 0.00118 | 0.002305 | 0.002322 | -74.399536 | 0.042375 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.365942283512938, -0.0013547227915627, 0.0065659665369601], [-0.0021146655377901, 7.5681951903361675, -2.529776399329615], [0.0009150708973084, 0.1599069114135343, 9.581477970649969]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.444658922455398,0.0,0.006315950478606059],[0.0006845998034143528,7.591056978280336,-2.7221749856951125],[0.0,0.0,9.82756888]],"pbc":[true,true,true],"a":4.4446634099999995,"b":8.064389820000002,"c":9.82756888,"alpha":109.7279... | 0.001936 | 0.002322 | [
0.016697185913848188,
-0.081965017465504,
-0.034067302566714155,
-0.11569831615577322,
0.026039324161823727,
0.034105840366570904,
-0.06395570607730766,
0.046884065425984604,
-0.0638182076520206,
-0.005029342373703582,
-0.01651968892017239,
-0.05873815101240461,
-0.035200868612844535,
-0.1... | [
0.0156075534768589,
-0.08213854834498376,
-0.03256656887248729,
-0.11357702060857289,
0.025914946550218643,
0.03777015170086502,
-0.0652176329769998,
0.043182177342363584,
-0.06466345904024338,
-0.005827156768769038,
-0.01630267313771221,
-0.0560619427628308,
-0.0366763049602793,
-0.112461... | 8 | 8 | 0.176855 | -0.017803 | 0.17781 | -0.022135 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251116-fa9081ebfa294ebc8fc5dcabe4fb58f2 | Rb5 N3 O11 | Rb5 N3 O11 | P1 | 1 | -0.000175 | 2026-02-24 06:11:11 | 1,064 | 1.598608 | 1.480636 | 1.581885 | 0.117972 | 0.101249 | 0.016723 | 0.117972 | -103.027575 | 0.021175 | 0.024145 | 0.036886 | -103.502182 | 0.082143 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4550773762358995, -0.1732465732384902, -0.0817842731749235], [-2.66445884705354, 7.128823838617703, -2.595498787840049], [-0.0161056098312006, -0.0063567717337101, 9.527270960959944]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.511554900975568,0.0,-0.0709779509005214],[-2.4456608902308736,7.864075084339356,-2.516061451324764],[0.0,0.0,9.20836979]],"pbc":[true,true,true],"a":5.512011909999999,"b":8.61135874,"c":9.20836979,"alpha":106.98847742000001,"... | 0.027402 | 0.036886 | [
0.070209390374155,
-0.09251160888239354,
-0.13565351892203012,
-0.17442950301544558,
-0.042120306120762854,
0.09300374842498386,
-0.053242374479097875,
0.06373358513308472,
0.022839031773624695,
0.061817586451142714,
0.006747452556881981,
-0.21534790889963268,
-0.06383544259780766,
-0.0757... | [
0.06363905998366542,
-0.0924813444171821,
-0.13136586057736943,
-0.16562313585189078,
-0.04865418938862373,
0.09933079410737264,
-0.055430453445095375,
0.06055128675147565,
0.02252719263415565,
0.06264792143953464,
0.005261174588415616,
-0.20711522396218998,
-0.07387832608835637,
-0.077297... | 7 | 7 | 0.198626 | 0.02124 | 0.186658 | 0.012825 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251027-0fc4260b65054a33ad1a39fac57d6c88 | Rb9 N5 F5 | Rb9 N5 F5 | P1 | 1 | 0.005254 | 2026-02-24 01:24:01 | 1,064 | 1.428583 | 1.899329 | 1.708558 | 0.470746 | 0.19077 | 0.279976 | 0.470746 | -84.531557 | 0.182069 | 0.595105 | 1.080033 | -85.38485 | 0.058905 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.898187449030421, -0.0162083493749163, 0.269642702039526], [-0.7507005128977581, 7.325642813641342, -0.5196516865543841], [-0.0398879059399209, 0.4249396924359852, 17.60313026437523]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.030835285785987,0.0,0.2815842850044477],[-0.7341070874931903,7.35673987207799,-0.7042802657127781],[0.0,0.0,17.79993085]],"pbc":[true,true,true],"a":4.04065871,"b":7.4267452800000004,"c":17.79993085,"alpha":95.44155094000001,... | 0.619069 | 1.080033 | [
0.019176750350786673,
-0.031364409679410475,
0.0034109357559115945,
-0.08817665443279504,
0.10630513744500054,
-0.047704272359440886,
0.02725300704448242,
-0.058718616144225584,
-0.056693170674325645,
-0.022066978689824924,
0.018749780957631298,
-0.0549113172220011,
-0.007875896718846392,
... | [
0.017997918865667883,
-0.02926627426903319,
0.006840389508315202,
-0.087618947128333,
0.107736137407235,
-0.04490408339407846,
0.026275897240440924,
-0.0625042378902491,
-0.05871264334045343,
-0.02336807820544253,
0.019086921368980263,
-0.05195419184322313,
-0.006261391029497944,
-0.076678... | 8 | 8 | 0.68682 | 0.69918 | 0.64906 | 0.671782 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=629-step=11970.ckpt |
cd-251023-84104e5ddf0e47f4891b03eb4efbb160 | Sr1 Ca1 C3 O9 | Sr1 Ca1 C3 O9 | P3 | 143 | 0.007899 | 2026-02-24 03:26:38 | 1,064 | 2.179953 | 2.18004 | 1.431394 | 0.000086 | 0.748645 | 0.748559 | 0.748645 | -100.792608 | 0.124085 | 0.123989 | 0.013763 | -101.11013 | 0.034955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.317112998682698, -0.003331003680065, -0.0030407117671918], [-2.658148890029983, 4.603769325403816, 0.0107133600382994], [0.000591888647629, -0.0166246013472056, 9.061743134055975]], "pbc": [true, true, true], "a": 5.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.302273914625585,0.0,-0.003634093297810229],[-2.6478548282333985,4.583290398906978,0.020058291985025983],[0.0,0.0,9.61153781]],"pbc":[true,true,true],"a":5.302275159999999,"b":5.29321154,"c":9.61153781,"alpha":89.78288073,"bet... | 0.087279 | 0.124085 | [
-0.028915097377327056,
-0.019243021202685767,
-0.055264833651087863,
-0.00505498990755462,
-0.04731587500568108,
0.016335136463550896,
-0.06998707443634815,
0.08910764636307211,
0.011552341236115376,
0.03277038746867966,
0.002589693557059587,
-0.047223011024547436,
0.04624899735292515,
-0.... | [
-0.028770958209046387,
-0.02345052246952176,
-0.055057556657525715,
0.001145450503479332,
-0.04835893727598912,
0.014925827902826408,
-0.06994179936650566,
0.09068013456763024,
0.011222528300606925,
0.03286208214319896,
0.002756590562926118,
-0.04480885565434555,
0.04319482445881989,
-0.04... | 8 | 8 | 0.330396 | 0.187521 | 0.333179 | 0.202262 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-361034f0a31d4ebb8d5c60c01762fd0d | K1 B3 F10 | K1 B3 F10 | P1 | 1 | 0.001413 | 2026-02-24 08:38:39 | 1,064 | 1.291588 | 1.291898 | 1.294102 | 0.00031 | 0.002204 | 0.002514 | 0.002514 | -79.249625 | 0.000232 | 0.000232 | 0.000232 | -80.009132 | 0.029797 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.509101590055694, -0.0186988535230439, -0.0377132202859096], [-2.872038853109614, 4.720911316197832, 0.2406792821261119], [-0.0118917387452054, -0.0088706965119112, 9.380573517020993]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.672888433498362,0.0,-0.030892946347125756],[-2.9407500643226885,4.822290958654972,0.24448563528797343],[0.0,0.0,9.49748345]],"pbc":[true,true,true],"a":5.67297255,"b":5.653518749999999,"c":9.49748345,"alpha":87.52147902,"beta... | 0.000232 | 0.000232 | [
-0.08654539798742651,
0.00405261753756426,
0.054745869281255646,
0.06279398569136875,
0.13310991150508145,
0.10919496241999457,
-0.04851969850184977,
0.03543308664868858,
0.08884708490874035,
0.0034032497066590396,
0.008006576526087621,
0.06344544258153541,
0.12910956107513236,
-0.15537186... | [
-0.08765615708544132,
0.0013004070847738734,
0.05240550147021546,
0.07475184748576338,
0.1337058702261513,
0.10858886179194653,
-0.05418345819145055,
0.03766834283590096,
0.09201575998594365,
0.003175007818519918,
0.007512779556147863,
0.06363103483426026,
0.12742929767930947,
-0.155827646... | 4 | 4 | -0.000622 | 0.001582 | 0.002811 | 0.001139 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-da41c8040a8d48d68cc29950f264281e | K4 Na1 P1 O3 F5 | K4 Na1 P1 O3 F5 | P1 | 1 | 0.009145 | 2026-02-24 05:45:09 | 1,064 | 1.312543 | 1.361875 | 1.265174 | 0.049332 | 0.096701 | 0.047369 | 0.096701 | -68.122217 | 0.127158 | 0.183313 | 0.207521 | -68.659851 | 0.033231 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.675150672150709, -0.002639109304484, -0.0632882671643786], [-2.7495468224042003, 5.712205834197547, -0.9760202473779523], [0.0341740032254675, 0.0912596247486889, 7.2372294806839435]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.906588924395215,0.0,-0.09131561525470035],[-2.8549444967093143,5.724670329928848,-1.0449046003217983],[0.0,0.0,7.31179357]],"pbc":[true,true,true],"a":5.90729475,"b":6.48185036,"c":7.31179357,"alpha":99.27682695,"beta":90.885... | 0.172664 | 0.207521 | [
-0.060718757889429695,
-0.02931342945359059,
0.036140413972615026,
-0.01097804711781504,
0.04954485143173678,
-0.005529147188515719,
-0.043187714810040065,
0.02600912921125666,
-0.0031113266677547913,
0.009863898085095328,
0.010820727752296715,
-0.016070881360817742,
0.03459768930311628,
-... | [
-0.06309538974343167,
-0.027107669287653038,
0.03322482839966494,
-0.003202575008244889,
0.05201166375318259,
-0.0032564604588878926,
-0.046614874026184985,
0.022444804400771845,
-0.0020019637489638825,
0.0105488743615232,
0.012556520499311193,
-0.015243964219114019,
0.038475021138481176,
... | 8 | 8 | 0.27251 | 0.057938 | 0.269011 | 0.059803 | crystal-diffusers | test_08-25_11-04/epoch=124-step=2000.ckpt |
cd-251023-abfe4d94ad344b94bc3d32d7b2983835 | K6 Na1 F7 | K6 Na1 F7 | Pm | 6 | 0.005223 | 2026-02-24 04:25:23 | 1,064 | 1.414496 | 1.419718 | 1.414496 | 0.005222 | 0.005222 | 0 | 0.005222 | -57.362264 | 0.000566 | 0.000563 | 0.000566 | -58.217445 | 0.008854 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7302111086794247, -0.0016015093146891, 0.0103289276893772], [0.0337387268230156, 5.94660140041861, -3.287038041547039], [-0.0046268843983085, -0.0048498703193561, 12.239090572545033]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.805100029166415,0.0,0.011872135100771734],[0.035701324588594215,5.954739253663341,-3.3175246732267865],[0.0,0.0,12.36177097]],"pbc":[true,true,true],"a":3.80511855,"b":6.81660943,"c":12.36177097,"alpha":119.12276564,"beta":89... | 0.000565 | 0.000566 | [
-0.06653163625591688,
-0.04637659145655669,
0.08043860720307737,
-0.023843293697922294,
0.07298972746595755,
-0.056472209693253714,
-0.007109876860470932,
0.006738675213101976,
-0.021998270833083627,
-0.00426243213824305,
-0.012962742694219178,
-0.03771910616950695,
0.04725058952827586,
-0... | [
-0.0690053415991198,
-0.04396085898507046,
0.08158717298400364,
-0.02295114037191965,
0.07464879218242236,
-0.05570841192473854,
-0.006914971134268947,
0.0036902066319822813,
-0.021495647524645972,
-0.004742983475445515,
-0.011673838557428234,
-0.034587785651200145,
0.049743721210859515,
-... | 8 | 8 | 0.049715 | 0.009981 | 0.013837 | 0.002883 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-50b62cda588f454992f670a9895a2711 | K1 Rb5 O1 F5 | K1 Rb5 O1 F5 | P1 | 1 | 0.007014 | 2026-02-23 22:40:09 | 1,064 | 1.457837 | 1.509539 | 1.490001 | 0.051702 | 0.019537 | 0.032164 | 0.051702 | -47.535505 | 0.019721 | 0.002683 | 0.002081 | -48.035694 | 0.013764 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8899207253219137, -0.0329796967536819, -0.8945292875065329], [0.3315482653635376, 7.823311482360282, 1.7961962534941012], [-0.027741079330043, 0.0058744744586791, 9.030361393820264]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9284732188701845,0.0,-0.88776235943145],[0.40658963497471684,7.90324666428812,1.802600083529412],[0.0,0.0,9.08301287]],"pbc":[true,true,true],"a":4.02753322,"b":8.11640253,"c":9.08301287,"alpha":77.16797703,"beta":102.7338995... | 0.008161 | 0.019721 | [
0.00480814602752709,
-0.07316100966832269,
0.054107250947200085,
-0.06964641802433681,
0.051662025331137784,
-0.059682530206876694,
-0.053033401244899005,
-0.02086307277532697,
-0.05393283491940953,
-0.02787072080307029,
-0.021206088348576086,
-0.07593704901526015,
0.030430420603367935,
-0... | [
0.0033187001314236215,
-0.07150377465188236,
0.05694259530319933,
-0.06962570435104919,
0.0513300295813158,
-0.05617821419474155,
-0.052859879578051404,
-0.023304914485335584,
-0.05530426572296359,
-0.028903937662083743,
-0.020478077297759245,
-0.07313061325212848,
0.03199465431786378,
-0.... | 8 | 8 | 0.133717 | -0.001019 | 0.088652 | -0.000259 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-9bc98d46ec854ebe87e2ece7e003b941 | Cs3 K3 F8 | Cs3 K3 F8 | P2/m | 10 | 0.003865 | 2026-02-24 03:22:38 | 1,064 | 1.46107 | 2.064452 | 2.17182 | 0.603382 | 0.107368 | 0.71075 | 0.71075 | -52.38512 | 0.004928 | 1.276465 | 1.503164 | -53.083092 | 0.033141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6806933893798615, 0.0025209272441605, 0.0029552586918866], [-0.0023536294799056, 6.546299784611534, -2.0579664045739268], [-0.003095161064407, 0.2068320442081222, 8.817039249557777]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.696810217553238,0.0,0.0050320691360406285],[-0.005895355972977151,6.625852348424785,-2.2442610965216128],[0.0,0.0,8.94412049]],"pbc":[true,true,true],"a":5.69681244,"b":6.99561734,"c":8.94412049,"alpha":108.71189222,"beta":89... | 0.928185 | 1.503164 | [
-0.010517085297528274,
-0.09568819429718887,
0.01903420257358463,
-0.07083710108250249,
0.020719645984569778,
-0.059207061268054424,
-0.09277364432367749,
0.033884119584147734,
-0.034524004114330244,
0.0030193989063534905,
-0.05290089567765273,
-0.014952445551426854,
-0.04766550221194644,
... | [
-0.011319022841621253,
-0.09692048949766045,
0.019952613291688827,
-0.07337085614490864,
0.01992821664181337,
-0.05702622798309196,
-0.09311548933039357,
0.03200488055699011,
-0.03341074380556313,
0.0052335521910497245,
-0.05419762444637921,
-0.016561165114683536,
-0.046910443955173124,
-0... | 8 | 8 | 0.181314 | 0.118874 | 0.183856 | 0.115524 | crystal-diffusers | test_08-25_11-04/epoch=94-step=1520.ckpt |
cd-251023-3deff7f7e99f47569bf5bca567f66433 | K4 C2 O6 F2 | K4 C2 O6 F2 | P2_1/m | 11 | 0.003892 | 2026-02-24 04:54:13 | 1,064 | 1.737938 | 1.872713 | 1.529793 | 0.134776 | 0.34292 | 0.208144 | 0.34292 | -81.027663 | 0.097098 | 0.304558 | 0.117336 | -81.200363 | 0.021138 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.964542888905138, 0.0017693728274318, -0.687341002362572], [-0.0051123390667758, 5.353128240955692, 0.0011842816477828], [-0.1561451066030087, -0.000358063768808, 9.442968012678033]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.915217084200999,0.0,-0.6375066234883311],[-0.00691925114455267,5.344915716333587,0.00124507009172044],[0.0,0.0,9.88326973]],"pbc":[true,true,true],"a":4.95638716,"b":5.344920340000001,"c":9.88326973,"alpha":89.98665326,"beta"... | 0.172997 | 0.304558 | [
-0.030571536376131997,
-0.035625404978738,
-0.022169886066367415,
0.009325328381999537,
-0.008317540224837315,
0.000443213767882557,
-0.055463881379517486,
0.05302221809478713,
0.028248294183299293,
0.048030326331134195,
0.0013991266348060574,
-0.07652609785625678,
0.02499790619807903,
-0.... | [
-0.03282776370067679,
-0.036013283336144786,
-0.02194762600244074,
0.01284627765340329,
-0.008892444436535885,
0.0020277005752961366,
-0.057456593939947335,
0.05198730309665117,
0.02782832819763716,
0.04704608285189055,
0.0015517060995767456,
-0.07458897420869472,
0.0241289863190557,
-0.06... | 8 | 8 | 0.368966 | 0.130753 | 0.38062 | 0.138352 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-4ee0571390a649eda8f2a0f712ada4eb | K5 Na1 O6 | K10 Na2 O12 | Amm2 | 38 | 0.002758 | 2026-02-23 22:31:57 | 1,064 | 1.780451 | 1.612236 | 1.613228 | 0.168215 | 0.000992 | 0.167223 | 0.168215 | -48.728694 | 0.002443 | 0.002047 | 0.001984 | -48.983253 | 0.007926 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.018631196737847, 0.0020690782742342, -0.0070103552484212], [-0.0072054080442397, 6.046938632189155, -3.393683676678596], [0.0049302624508906, -0.0012000801845997, 6.788997431479848]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.1346297490506325,0.0,-0.010681823148763512],[-0.007381920529818335,6.1131284746032994,-3.388429346337522],[0.0,0.0,6.7806574]],"pbc":[true,true,true],"a":5.13464086,"b":6.98940968,"c":6.7806574,"alpha":118.99902800000001,"bet... | 0.002158 | 0.002443 | [
-0.0941748562961691,
-0.11942496186328368,
0.043050671068499684,
-0.10018732552781562,
-0.006139754274247386,
0.10192988674773644,
0.033890461461300335,
0.040657348845065604,
-0.005057378137262075,
0.07250570240072195,
-0.017314690787899562,
-0.23581099753416712,
-0.06351598363004947,
-0.0... | [
-0.09825250890300692,
-0.11770158374587349,
0.045363666038249324,
-0.10085033593764853,
-0.005180165531677365,
0.10472694037444158,
0.033277953922201904,
0.036340092496950104,
-0.008954170451440544,
0.07295184396314876,
-0.0167189470329414,
-0.22880283930642117,
-0.06369723611977403,
-0.08... | 7 | 7 | 0.118425 | -0.01239 | 0.135194 | -0.01013 | crystal-diffusers | test_08-25_11-04/epoch=74-step=1200.ckpt |
cd-251023-187db840e9b74e538fe39b72767c401f | Li3 B2 O2 F5 | Li3 B2 O2 F5 | P1 | 1 | 0.009763 | 2026-02-23 21:47:24 | 1,064 | 1.43269 | 1.434573 | 1.453995 | 0.001883 | 0.019421 | 0.021305 | 0.021305 | -70.477261 | 0.000489 | 0.000488 | 0.000516 | -70.787598 | 0.043844 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2787316405771865, -0.0484515066376808, -0.3937043049020314], [-1.2313194322827106, 4.600930986946075, -0.5113156387930005], [-0.0534006894945923, -0.0540204379112329, 6.65521956564043]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.472938976846584,0.0,-0.35994164673528894],[-1.2371953592292546,4.534824521173695,-0.487072439548561],[0.0,0.0,6.68502449]],"pbc":[true,true,true],"a":4.48739803,"b":4.7257301400000005,"c":6.68502449,"alpha":95.91587795000001,... | 0.000497 | 0.000516 | [
-0.08256083796966941,
0.005204051887041953,
0.024681153536734446,
0.07398737599001366,
0.12445120825965578,
0.03446430510622419,
-0.05633177212274315,
0.027111727154832316,
0.04531513417268416,
0.005208709188076227,
-0.003498854628849586,
0.03202019314983108,
0.13837273090317118,
-0.105266... | [
-0.08295344312504761,
0.0035318230611825845,
0.02296138398255436,
0.08166693613859212,
0.12655991812942705,
0.03497527417240918,
-0.059921339088534,
0.029888122624834926,
0.04772442367744615,
0.006272139294688467,
-0.0024424611242138835,
0.031490230296770984,
0.13825096471242862,
-0.104890... | 4 | 4 | 0.010504 | -0.001203 | 0.013175 | -0.001121 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251027-7754101f8f0e4be68bfaa15eda19cbf3 | Rb6 F8 | Rb6 F8 | P-1 | 2 | 0.001778 | 2026-02-24 01:03:18 | 1,064 | 1.302016 | 1.312073 | 1.366884 | 0.010056 | 0.054811 | 0.064868 | 0.064868 | -52.312068 | 0.186941 | 0.083875 | 0.046602 | -53.101334 | 0.023594 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.29767010648731, 0.003167330556774, -0.2824507532043578], [0.6116656240831206, 6.887486730713436, -1.8544596115278547], [0.0156619338359901, -0.0771732792984868, 10.658294885499357]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.377597989837069,0.0,-0.29087916078058096],[0.6242168712655676,6.889092262776558,-1.820078824387034],[0.0,0.0,10.74240814]],"pbc":[true,true,true],"a":4.3872514,"b":7.152756519999999,"c":10.74240814,"alpha":104.74149390000001,... | 0.105806 | 0.186941 | [
0.00954495597737651,
-0.07635842331450224,
0.03261129924918356,
-0.07838457246718267,
0.03069587963789127,
-0.05932927552976304,
-0.0694441036965339,
0.003961683557216106,
-0.02559097096933512,
-0.008819397960399543,
-0.04914303989859402,
-0.04902337673672149,
-0.003128705809191164,
-0.159... | [
0.00801290435187974,
-0.07838577511823185,
0.03519663881874208,
-0.08059514521897149,
0.02977102600455821,
-0.05552324212661713,
-0.06887097088845465,
0.002059896479317268,
-0.025606216071093337,
-0.007036160585263353,
-0.05014714311895542,
-0.05028238617084597,
-0.0021110892477268195,
-0.... | 8 | 8 | 0.055817 | 0.089289 | 0.046955 | 0.095315 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=579-step=11020.ckpt |
cd-251112-9b79ac864191472487ad1466210f24c1 | Hf6 N7 O1 | Hf12 N14 O2 | Cm | 8 | 0.003561 | 2026-02-24 04:33:14 | 1,064 | 3.032161 | 3.913261 | 2.802125 | 0.8811 | 1.111136 | 0.230036 | 1.111136 | -149.202378 | 0.118315 | 1.069351 | 0.19901 | -148.815292 | 0.02183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0476387646646503, -0.0053989226925521, 0.4524614700941378], [-1.520429738490373, 5.161134783425364, -0.1993551998435178], [0.0232239295872972, -0.02977879684447, 10.364004949021234]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.0760512569862803,0.0,0.4475125566007895],[-1.5276450477697567,5.203659067349373,-0.18180917727087917],[0.0,0.0,10.40805761]],"pbc":[true,true,true],"a":3.1084335,"b":5.42630829,"c":10.40805761,"alpha":91.92006203,"beta":81.72... | 0.462225 | 1.069351 | [
0.06690719925892265,
0.06284878380057769,
-0.04068333466693019,
-0.06335140431937404,
0.3093345314007858,
-0.10049157203068362,
-0.17571002393096616,
-0.08986975038581078,
-0.017500723352018032,
-0.018243977099653325,
-0.05111275522079006,
0.019442278890968816,
0.2708418304542395,
0.075978... | [
0.06237212300515086,
0.07702725299131931,
-0.038518659344698,
-0.06515786620330015,
0.32393349239035363,
-0.09518752468193693,
-0.17682252533700288,
-0.09880203970693861,
-0.023385259130596026,
-0.018961231089973885,
-0.05242056688024027,
0.028264616387750942,
0.27709922059957287,
0.079921... | 2 | 2 | 0.338768 | 1.763526 | 0.347341 | 1.957233 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-14e6d2e7f0834368b0e1332c41d663a2 | K1 Rb2 C2 O4 F3 | K1 Rb2 C2 O4 F3 | P1 | 1 | 0.00459 | 2026-02-23 21:36:11 | 1,064 | 1.502531 | 1.472888 | 1.496563 | 0.029643 | 0.023674 | 0.005968 | 0.029643 | -69.983635 | 0.000832 | 0.000713 | 0.000835 | -70.231003 | 0.023392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0556250476520255, 0.0207047956503342, 0.1634954726412308], [0.040462985561476, 5.505617854852065, -1.4914740113400786], [0.0694607608460671, -0.0203217891835522, 8.245645710535573]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.0561835514645095,0.0,0.12346627068452364],[0.029402306641082922,5.630964959306721,-1.502566431168563],[0.0,0.0,8.38119837]],"pbc":[true,true,true],"a":5.05769078,"b":5.828064580000001,"c":8.38119837,"alpha":104.94049169000002... | 0.000793 | 0.000835 | [
0.014493302224514566,
-0.029274648682066196,
-0.017858315902305254,
-0.048075559741753045,
0.03285105634935878,
0.05994522798026613,
-0.042679399021958865,
0.01601988760372541,
-0.011945817757837034,
0.027662950923262274,
0.01173869190964536,
-0.08728955711614998,
0.03786706869001887,
-0.0... | [
0.013459438578703338,
-0.029201953145631687,
-0.01722730974763011,
-0.043922039071469805,
0.031578342924712365,
0.06350104665099703,
-0.043888219951046026,
0.015410513357396101,
-0.012759658682794987,
0.027056370818782344,
0.012028234685396384,
-0.0868730927508179,
0.03823153223191341,
-0.... | 8 | 8 | 0.118028 | -0.005217 | 0.11571 | -0.006238 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-ce07f9482d3042adbfe4b1c868ba11d4 | Rb4 C2 O6 F2 | Rb4 C2 O6 F2 | P2_1/m | 11 | 0.002885 | 2026-02-24 05:06:26 | 1,064 | 1.975139 | 2.023232 | 1.474569 | 0.048092 | 0.548663 | 0.500571 | 0.548663 | -80.29726 | 0.063844 | 0.085828 | 0.00729 | -80.483444 | 0.03016 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.144022233621092, -0.0036793273274147, -1.2081025913257886], [0.0030556444875125, 5.722597788451744, -0.0018713804667953], [-0.2619859928165916, -0.0008360976320108, 8.985582408961404]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.180238353308147,0.0,-1.1567581803303475],[0.007109176274175981,5.643764771372539,-0.0016496308167688388],[0.0,0.0,9.73156996]],"pbc":[true,true,true],"a":5.307820539999999,"b":5.6437694899999995,"c":9.73156996,"alpha":90.0167... | 0.052321 | 0.085828 | [
0.015152325054017394,
-0.04201531044934363,
-0.02935786762607017,
-0.03434282748885944,
0.005133329090774159,
0.001547487741265571,
-0.0774814432604447,
0.031079223823328346,
0.01007325337767547,
0.019136692473977045,
-0.004932469998532317,
-0.09268279870732773,
0.024381586525678258,
-0.08... | [
0.01366781137465835,
-0.04113293512629839,
-0.030848627399547354,
-0.024234969555716027,
0.0039024287222187157,
0.007641351333847988,
-0.08380883664737479,
0.025142528221745175,
0.009355313686572971,
0.01830943723140829,
-0.004776640824003128,
-0.08978466590698377,
0.02206915305830554,
-0.... | 8 | 8 | 0.330347 | 0.143564 | 0.33748 | 0.171787 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-7eefe2c7854b4f33986d3248bc971a7f | Cs1 K2 C2 O5 F2 | Cs1 K2 C2 O5 F2 | P1 | 1 | 0.005897 | 2026-02-23 22:35:51 | 1,064 | 1.522848 | 1.718378 | 1.660185 | 0.19553 | 0.058193 | 0.137337 | 0.19553 | -71.130914 | 0.016285 | 0.034975 | 0.037616 | -71.3228 | 0.023639 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.137511588113366, -0.0432170044909486, -0.1827021828321782], [-0.0503940599585246, 5.514770277869765, 1.1755453408676355], [-0.0342060304389604, 0.0992466293250641, 10.86502393814682]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.174647652613323,0.0,-0.1758088022062501],[0.008225873033942638,5.507905262490522,1.1649157292031638],[0.0,0.0,11.23157211]],"pbc":[true,true,true],"a":4.17834797,"b":5.629752809999999,"c":11.23157211,"alpha":78.05800713,"beta... | 0.029625 | 0.037616 | [
-0.0022455678085493863,
-0.043868588353290376,
-0.03181593572051566,
-0.03523485696111529,
0.0015330778865270099,
0.0316044179991579,
-0.058391363276510344,
0.05177229037772557,
-0.0013949284875115452,
0.03805704733531817,
0.004437340427503704,
-0.07263133279775404,
0.011075414807283248,
-... | [
-0.004135321860609712,
-0.044830267007626656,
-0.0320364554449009,
-0.030190896400633643,
0.00022067955867090955,
0.034493486785207195,
-0.059798235131457635,
0.051589942902551145,
-0.0019343254834683415,
0.0370966085991282,
0.004543618234215371,
-0.07029343809293387,
0.009087157573499845,
... | 8 | 8 | 0.267753 | 0.031391 | 0.275217 | 0.037468 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-812ada0920f041fc9d4946b3b1c5a4f6 | Cs1 K3 C2 O5 F3 | Cs1 K3 C2 O5 F3 | P1 | 1 | 0.003534 | 2026-02-24 07:55:09 | 1,064 | 1.722616 | 1.820317 | 1.474328 | 0.097702 | 0.345989 | 0.248287 | 0.345989 | -79.599951 | 0.040055 | 0.065236 | 0.006647 | -79.911957 | 0.025498 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.117482581937833, 0.0170887349311092, -0.6901367591163369], [0.0094565876159222, 5.473053237854043, -0.0006675035114145], [-0.095741077157995, -0.0388814465530764, 9.474856993380689]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.172302487023858,0.0,-0.6724065416341574],[-0.005566810888407689,5.412094645472189,0.021393119665963755],[0.0,0.0,9.9614003]],"pbc":[true,true,true],"a":5.21582626,"b":5.41213979,"c":9.9614003,"alpha":89.77352051000001,"beta":... | 0.037313 | 0.065236 | [
-0.009668523643936179,
-0.04278826055718467,
-0.020474021051376422,
-0.03178227691061051,
0.020749736344223474,
0.026448738875549282,
-0.061645145888251755,
0.03694210410379016,
-0.002279755059135057,
0.03460680002115083,
0.0025433322215861038,
-0.07583364010543525,
0.017632084424556736,
-... | [
-0.01241979105528122,
-0.041960348763657236,
-0.020695618138010262,
-0.026951181850104082,
0.02150585667140658,
0.030215533958613493,
-0.06464155956167951,
0.03390586313113748,
-0.0023930553377829525,
0.03370741478391385,
0.0029063719346122396,
-0.0744896324409552,
0.01714722267777694,
-0.... | 8 | 8 | 0.250889 | 0.03332 | 0.256118 | 0.0369 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251029-1d005d39fabd44c892456ae5b8199df5 | Rb5 P2 O6 F1 | Rb5 P2 O6 F1 | P1 | 1 | 0.00962 | 2026-02-24 06:56:45 | 1,064 | 1.698297 | 1.689441 | 1.77019 | 0.008856 | 0.080749 | 0.071893 | 0.080749 | -75.799725 | 0.003474 | 0.003315 | 0.008445 | -76.03688 | 0.023756 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.009928221552278, -0.0107891479707972, -0.4053623198938873], [-1.6457898503775474, 5.940935417416693, -0.1962576355164643], [-0.0005621942981282, 0.1096262452569386, 8.367926403788326]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.030416987063653,0.0,-0.41215082893650107],[-1.6457159855401804,6.076147477176599,-0.28001806002307017],[0.0,0.0,8.51997541]],"pbc":[true,true,true],"a":6.044484869999999,"b":6.301298229999999,"c":8.51997541,"alpha":92.5469574... | 0.005078 | 0.008445 | [
0.012789148601371042,
-0.02849798146438044,
0.028434677418834212,
-0.12239863067713155,
0.08291471371018554,
0.036582411943615376,
-0.0918348672608388,
-0.01474449875658694,
-0.030640564429142408,
-0.015441247951327012,
0.01717864883913119,
-0.08876384392729449,
0.06781821920644988,
-0.137... | [
0.010311402445266146,
-0.026437371479020037,
0.02964048154168531,
-0.1211271318157267,
0.08770703647170248,
0.04146464149354436,
-0.09250387926794955,
-0.017456283350836033,
-0.03371617734629245,
-0.01838297136701336,
0.018166002123673586,
-0.08790540890905743,
0.07116354385252166,
-0.1357... | 8 | 8 | 0.019844 | 0.037678 | 0.016952 | 0.024789 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-e03531b7120f408d8e1c446eb7fa8d15 | K3 Rb5 F6 | K3 Rb5 F6 | Pmm2 | 25 | 0.007056 | 2026-02-24 09:29:53 | 1,064 | 1.442784 | 2.458205 | 2.087455 | 1.015421 | 0.37075 | 0.644671 | 1.015421 | -49.732364 | 0.005129 | 0.159913 | 0.123164 | -50.300392 | 0.020711 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.020980274192415, -0.0005800626088953, -8.13891907767e-05], [0.0019014997511772, 8.45668902556807, 0.0117464761680871], [0.0016535987784772, -0.0119391824811559, 11.306857676479215]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1356121343546635,0.0,-0.0006784210021384158],[0.003183239145379272,8.408733590952084,0.020800374540377736],[0.0,0.0,11.47817404]],"pbc":[true,true,true],"a":4.135612189999999,"b":8.40875992,"c":11.47817404,"alpha":89.85826984... | 0.096069 | 0.159913 | [
0.005541299803985091,
-0.06405473102152022,
0.06785659992615517,
-0.08368026104123824,
0.09740739544733165,
-0.06421189656401126,
-0.028005211081247507,
-0.037728236388418,
-0.05689260171154063,
-0.024247698571133864,
-0.015643754811681294,
-0.1034553643425227,
0.05391515478398721,
-0.1419... | [
0.004004851395862342,
-0.06144718026190615,
0.07074922476660712,
-0.08396773329855227,
0.09945987518840438,
-0.061535504542817254,
-0.027312311434070556,
-0.04074451105129034,
-0.05802742104542948,
-0.025610375280981704,
-0.0146796803343482,
-0.1013121099367181,
0.05720009073484119,
-0.140... | 8 | 8 | 0.919404 | 0.449217 | 0.882489 | 0.414444 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251201-d07ab664eadf4db1a835bb56594d7c4f | Na4 C3 N2 O5 | Na4 C3 N2 O5 | P1 | 1 | 0.004099 | 2026-02-24 05:27:32 | 1,064 | 1.336964 | 1.98153 | 1.551759 | 0.644567 | 0.429771 | 0.214795 | 0.644567 | -65.833363 | 0.860681 | 1.216661 | 0.766066 | -91.633301 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.84941738037714, -0.2555164812283443, 1.2840394402141935], [-2.8553801189637933, 5.80852035652256, -0.2486532876678217], [1.7152587105506742, 0.951760735230975, 9.751570156066382]], "pbc": [true, true, true], "a": 4.06... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0900586866044195,0.0,0.7166455037390141],[-2.8442818217911685,5.363150618780804,-0.26068811582356777],[0.0,0.0,9.92627062]],"pbc":[true,true,true],"a":4.1523681,"b":6.0762885,"c":9.92627062,"alpha":92.45888829,"beta":80.06172... | 0.947803 | 1.216661 | [
-0.08136605297890012,
0.005475660066253485,
0.0019191607335494545,
-0.021334683612691897,
0.03872377748283246,
0.017583660717465418,
0.0636267304665294,
0.03471814576745637,
-0.020582742051637654,
0.026173778704275463,
0.0037421910434778855,
-0.006897122095351648,
0.05433033429768452,
-0.0... | [
-0.09756020942123048,
-0.1668008175159316,
0.027445768205626966,
-0.06698852756102512,
-0.06893414930116595,
0.11018461874278995,
0.14610905891956474,
0.0500874546790633,
0.023187754329324597,
0.005181048926567485,
-0.07428699752997395,
-0.10687131669166548,
-0.01810796475422724,
-0.055255... | 8 | 6 | 0.312051 | -0.002035 | 0.291768 | 0.717774 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-1382042c200c4eaa907418697919b95d | K4 Rb2 P1 O4 F3 | K4 Rb2 P1 O4 F3 | P1 | 1 | 0.005303 | 2026-02-24 07:05:44 | 1,064 | 1.490671 | 1.508145 | 1.503895 | 0.017474 | 0.00425 | 0.013224 | 0.017474 | -69.306014 | 0.000839 | 0.000995 | 0.000931 | -69.881958 | 0.025564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.471376383996214, 0.003503413298431, 0.1331009771377645], [-0.1696128330891856, 6.969077692458777, -1.9634812592821433], [0.0025660781595498, 0.0017264409415566, 7.985311247198003]], "pbc": [true, true, true], "a": 5.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.465665901433738,0.0,0.13293854923119372],[-0.1731303092330396,7.171607796070037,-1.9901249579304348],[0.0,0.0,8.08505766]],"pbc":[true,true,true],"a":5.46728236,"b":7.44463094,"c":8.08505766,"alpha":105.50506265,"beta":88.606... | 0.000921 | 0.000995 | [
-0.030817819327690794,
-0.03677580916505008,
0.043723729838556546,
-0.06232290696928771,
0.05033698175903741,
-0.02356461856986486,
-0.05143818198928339,
0.0023229833020023505,
-0.02439068791567208,
0.0066370874139892195,
0.0024655860724625118,
-0.07613765658094104,
0.03950201828676703,
-0... | [
-0.03318926656595251,
-0.035288303769351805,
0.04441712284705318,
-0.06179471109230968,
0.052590492368286536,
-0.02177957638961569,
-0.05256043441266902,
-0.000016209843230791904,
-0.025418846021905275,
0.005539595502590012,
0.0026481670815856517,
-0.07518013891867063,
0.04158280251866185,
... | 8 | 8 | 0.175917 | 0.036653 | 0.146586 | 0.023581 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251027-61199b62a5094bea9ac2cae95844cbd3 | Hf4 Se4 | Hf2 Se2 | P4/nmm | 129 | 0.005748 | 2026-02-24 11:24:50 | 1,064 | 4.233252 | 4.15498 | 2.24961 | 0.078272 | 1.905371 | 1.983642 | 1.983642 | -62.153652 | 2.071599 | 2.129216 | 4.036167 | -62.31134 | 0.127762 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5376864407764246, 0.0002814306837086, 0.010618153994977], [0.0007281597996745, 7.075104715228913, -0.0080982141356362], [-0.0186820982050126, 0.0088817106020187, 6.126205862996263]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.579496013994872,0.0,0.017024706372546567],[0.000016348574224757706,7.1590805254173775,-0.004152967872848704],[0.0,0.0,7.33767539]],"pbc":[true,true,true],"a":3.5795364999999997,"b":7.15908173,"c":7.33767539,"alpha":90.0332371... | 2.745661 | 4.036167 | [
-0.023010719646907596,
-0.06497781666789183,
0.1853398940736048,
0.008624034603229587,
0.15988401470909677,
-0.0685285315828919,
-0.02117804206384122,
-0.046594184672777324,
0.054994045742873,
-0.06226059423642484,
0.055156243168981565,
-0.1376618661968467,
0.2604264205676257,
0.0584735745... | [
0.013019724802516137,
-0.03520995639366442,
0.15952862130459772,
0.012182280972988901,
0.15493609982892553,
-0.014218542487908239,
-0.06482578399264143,
-0.14921885360401493,
0.07217460224812913,
-0.06399815194675462,
0.01320572336194303,
-0.22401759994723344,
0.24794466414194788,
0.095840... | 6 | 6 | 1.257888 | 3.039464 | 1.733711 | 3.019689 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=199-step=3800.ckpt |
cd-251116-ac7991b0f2114df5b1df8985927b82bc | Hf1 Te1 Se6 | Hf1 Te1 Se6 | Pm | 6 | 0.006553 | 2026-02-24 11:37:04 | 1,064 | 3.439197 | 4.320025 | 3.744814 | 0.880828 | 0.575211 | 0.305617 | 0.880828 | -37.575614 | 2.746048 | 2.627265 | 1.89458 | -37.521679 | 0.045335 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.674948769813947, -0.0072322702209199, -0.0087530215088271], [0.0014946244350178, 7.266687555164372, -1.6496539592172494], [-0.0061418304434432, 0.1492894320666867, 8.005390449408566]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8078177493859156,0.0,-0.006335542873251909],[0.015002703731800909,7.340624667147593,-1.8613974396789543],[0.0,0.0,8.35217011]],"pbc":[true,true,true],"a":3.80782302,"b":7.57296481,"c":8.35217011,"alpha":104.22882494,"beta":90... | 2.422631 | 2.746048 | [
-0.035223041098048885,
0.0345220977610822,
-0.026732121098161973,
0.05280745562376482,
0.039991509840536836,
0.016274476578537023,
-0.09990945562036634,
-0.03614096363515955,
0.1147824330944189,
-0.049554985891468485,
-0.003065520892594413,
-0.12982126062021665,
0.09681851421472823,
0.0492... | [
-0.03796959029888648,
0.028859591319006717,
-0.0195644628903079,
0.043109813376993364,
0.04322898285849259,
0.02621311950466869,
-0.10448149218160496,
-0.05010801468461582,
0.11193117986007466,
-0.042056755630267936,
-0.010355824165121135,
-0.14041271936674282,
0.10707461616099338,
0.05214... | 6 | 6 | 1.132593 | 1.558741 | 1.241825 | 1.577749 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-1b6592ededbb4366bae28a3da2201804 | Hf2 Te1 Se1 | Hf2 Te1 Se1 | P4mm | 99 | 0.008129 | 2026-02-24 11:09:18 | 1,064 | 5.166365 | 5.168904 | 6.009047 | 0.00254 | 0.840143 | 0.842682 | 0.842682 | -30.031965 | 2.190622 | 2.18732 | 2.12225 | -30.074543 | 0.093194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6055784644288242, 0.0001475535665685, -0.0169627161880973], [0.0002119921966672, 3.605301229776763, 0.0056813310529597], [0.0300552293413021, -0.009416995322772, 6.532058178783068]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6473547460676956,0.0,-0.03599749277267854],[0.000066526246800094,3.647722377905553,0.011649312111789926],[0.0,0.0,7.48227289]],"pbc":[true,true,true],"a":3.64753238,"b":3.64774098,"c":7.48227289,"alpha":89.81702167,"beta":90.... | 2.166731 | 2.190622 | [
-0.01560876791275747,
-0.10697323627539353,
0.12718593814191645,
0.0032303393523557336,
0.11147835748693635,
-0.02190921842742036,
0.02651008447634717,
-0.10183352369510026,
0.09657749172348673,
-0.06069110920819806,
0.08235618674594797,
-0.10949656658451892,
0.1957123172228129,
0.05175054... | [
0.0017837421952452137,
-0.09359136375426483,
0.12549988527546296,
-0.019671551082046657,
0.13134413955044139,
0.017824539573159572,
0.00006337094611075234,
-0.15083982386463454,
0.09207021161847243,
-0.06420593711079839,
0.08408275939979012,
-0.15498476740462064,
0.2088374313764272,
0.0899... | 6 | 6 | 0.599857 | 2.373806 | 0.581144 | 2.729981 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-afc06d428b6243a88f911a1e7fe631ca | Hf2 Te1 N2 | Hf2 Te1 N2 | P-3m1 | 164 | 0.003722 | 2026-02-24 11:06:03 | 1,064 | 3.521119 | 3.521162 | 3.920451 | 0.000043 | 0.399289 | 0.399332 | 0.399332 | -46.97629 | 0.059825 | 0.059852 | 0.064342 | -46.993294 | 0.002591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.64179387571017, -0.0004968675485958, -0.0028251846482218], [-1.8198138041412986, 3.154553437440578, 0.0032771850155176], [0.0045503345244803, -0.0045284556031583, 7.00782603915409]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6804313577445416,0.0,-0.005213271446057289],[-1.8386856698063063,3.188672939224148,0.00652786600863],[0.0,0.0,7.03534387]],"pbc":[true,true,true],"a":3.6804350499999994,"b":3.6808209299999994,"c":7.03534387,"alpha":89.8983869... | 0.06134 | 0.064342 | [
0.050201055228627146,
0.02169168518282618,
0.013198309854995571,
-0.0731836410101113,
0.17209490223590984,
-0.025529565835919373,
-0.09294337269491035,
-0.07156357822233858,
0.05092126729288614,
-0.01499939946237947,
0.004022980760256251,
-0.04035721683639881,
0.20175181351526406,
0.056026... | [
0.04631230976691944,
0.03231333667707288,
0.015667049002603177,
-0.08225509361308231,
0.1823258701189237,
-0.019472027435408983,
-0.09515834304740547,
-0.07675942678953059,
0.04666852215782319,
-0.015907905695540386,
0.0006478225178172092,
-0.03942814253635431,
0.20839171506417373,
0.06013... | 0 | 0 | 0.085848 | 0.100822 | 0.093268 | 0.202144 | crystal-diffusers | test_08-25_11-04/epoch=19-step=0320.ckpt |
cd-251103-2548419f4f3c467fa177cedf8e187627 | Hf2 Se6 | Hf2 Se6 | P2_1/m | 11 | 0.000298 | 2026-02-24 11:18:48 | 1,064 | 4.493082 | 5.096836 | 3.360923 | 0.603755 | 1.735914 | 1.132159 | 1.735914 | -48.981827 | 0.815954 | 1.273162 | 0.171173 | -48.968628 | 0.025552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.719207328494195, -0.0002901823507677, 0.0163807441145231], [0.0030748261786593, 5.278262198283599, -0.7538446082279732], [-0.0220653965693229, 0.0586126339679453, 9.518295453187758]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7575959803501733,0.0,0.025486131123198006],[0.0019088602760299585,5.399198791629431,-0.805808921419815],[0.0,0.0,9.75787918]],"pbc":[true,true,true],"a":3.75768241,"b":5.45899984,"c":9.75787918,"alpha":98.48851106,"beta":89.6... | 0.75343 | 1.273162 | [
-0.016358316919179643,
0.01405913562403811,
0.007086415259540081,
0.0790078110337874,
0.07973343333722634,
-0.008458875799337066,
-0.12168810964876162,
-0.041980338317103114,
0.10506981547923636,
-0.06774896873090437,
0.00043245484887955614,
-0.16431022734811074,
0.15126632902373288,
0.068... | [
-0.019922199103120847,
0.021056616492770873,
0.010136105354014989,
0.07656762702650918,
0.08818750759544591,
0.002732902824656074,
-0.12350756398587398,
-0.053507939194803504,
0.10514171841827771,
-0.06839062070866361,
-0.004873288597402485,
-0.17425281041932528,
0.1601476034168786,
0.0667... | 6 | 6 | 1.520913 | 0.652799 | 1.700133 | 0.715333 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-df05253b7ec94ab2bde0f2b0247b1b8f | Te2 Se4 | Te3 Se6 | R-3m | 166 | -0.000029 | 2026-02-24 12:53:04 | 1,064 | 5.889123 | 6.090556 | 5.025242 | 0.201433 | 1.065314 | 0.863881 | 1.065314 | -20.32159 | 1.464675 | 0.790995 | 0.922801 | -20.089638 | 0.023059 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9613056143420686, 0.0001617915954016, -0.0068517418572873], [0.0057098098632367, 5.508995165345752, -3.810243712338974], [0.0017388369643356, 0.1994065426552292, 7.660895392089961]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9778124094003804,0.0,-0.007872683683567066],[0.006119144010479394,5.7503548382345215,-4.037570050430573],[0.0,0.0,7.81545274]],"pbc":[true,true,true],"a":3.9778202,"b":7.02627854,"c":7.81545274,"alpha":125.07431896000001,"bet... | 1.05949 | 1.464675 | [
-0.025004667905399125,
0.056081867219436456,
-0.020086912703571384,
0.007509014121625676,
0.012138957015012239,
0.06615720950252932,
-0.08699850091193519,
-0.12549212177627692,
0.08261248105063936,
-0.035987412971149324,
0.01542762856594306,
-0.09499998295319313,
0.07338150996674331,
0.054... | [
-0.026720771172420107,
0.05129673629136986,
-0.016791306069197837,
0.006500635365985437,
0.010652637166948942,
0.07249097247986991,
-0.089572989941419,
-0.13079931243214316,
0.0808423398938062,
-0.030037993936418043,
0.010019064077731767,
-0.09516824611601149,
0.07580622015966357,
0.051462... | 6 | 6 | 0.842855 | 1.307556 | 0.930454 | 1.317041 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251027-f55cbdc10ef54e9693b60f95ade9b778 | Hf6 Se2 | Hf12 Se4 | Amm2 | 38 | 0.007857 | 2026-02-24 13:13:57 | 1,064 | 4.180037 | 4.588146 | 4.479306 | 0.408109 | 0.10884 | 0.299269 | 0.408109 | -70.616512 | 2.334118 | 3.379361 | 3.490742 | -70.687019 | 0.06507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.372237734716695, -0.0020608058264571, 0.0094076726745274], [0.0084000875850674, 6.927766532809738, 1.3557949032416161], [-0.0130069114869431, 0.2443236274341721, 7.055394885784182]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4625684057154995,0.0,0.012599775077000908],[0.021269852901116704,6.932514396653557,1.1093389255472392],[0.0,0.0,7.02326841]],"pbc":[true,true,true],"a":3.4625913299999995,"b":7.02074363,"c":7.02326841,"alpha":80.9086641900000... | 3.068074 | 3.490742 | [
0.003172633078963108,
-0.21343662956707263,
0.26541398831011775,
0.018346708669465202,
0.09397069258873494,
-0.057158879087533324,
0.010887506497098055,
-0.13931475596407358,
0.09509734017565852,
-0.05477910197811384,
0.07517831023150566,
-0.059791550694059614,
0.1342279674585709,
0.062074... | [
-0.0040928931108501,
-0.2200791018405179,
0.27786299770036105,
0.013340439290278061,
0.12967257269724278,
-0.052357140083949136,
0.009384565280439162,
-0.1473483225828946,
0.08969478734161554,
-0.0637062211339854,
0.07535437972343415,
-0.060158699631134176,
0.14319524764102343,
0.066891529... | 6 | 6 | 0.343404 | 3.348562 | 0.354976 | 3.447673 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=239-step=4560.ckpt |
cd-251119-06da2fe7660e48c1847be1583528fffd | Hf2 Te1 Se5 | Hf2 Te1 Se5 | Pm | 6 | 0.00693 | 2026-02-24 12:20:17 | 1,064 | 3.964136 | 5.527053 | 3.467018 | 1.562917 | 2.060035 | 0.497118 | 2.060035 | -48.172786 | 1.376908 | 0.769361 | 0.219583 | -48.153027 | 0.028036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7617829453181097, -0.0004570942781434, 0.0076380732558909], [0.0012741966453721, 5.293527423496615, -0.7372992632547972], [-0.00336380813896, 0.0022417880336376, 9.831633205716033]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.771006741021001,0.0,0.00914100277443862],[0.0016714413756808634,5.480652165493007,-0.7582574842235351],[0.0,0.0,10.09272139]],"pbc":[true,true,true],"a":3.77101782,"b":5.53285689,"c":10.09272139,"alpha":97.87696335,"beta":89.... | 0.788617 | 1.376908 | [
-0.01887884671363735,
0.002652954818484661,
-0.005032908384806949,
0.07108583143107948,
0.0837572104035508,
0.013833675726856873,
-0.08811534122190554,
-0.06560408093065694,
0.11593533168843702,
-0.07662671141973933,
0.025673645831964968,
-0.14806763391436473,
0.14540301854769627,
0.067562... | [
-0.02193788535898367,
0.007622871770507425,
-0.004345579223461037,
0.06691451748683373,
0.09590133215179955,
0.027173909297003855,
-0.08944982298185793,
-0.07851265774091165,
0.11754563033643474,
-0.07905085436821549,
0.01933767661395904,
-0.16124142818945655,
0.15641106054005757,
0.067214... | 6 | 6 | 1.848048 | 1.413113 | 1.896859 | 1.513025 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251120-dbe8044e788249928db95390a4ca48b6 | Mo2 S6 | Mo2 S6 | P1 | 1 | 0.008367 | 2026-02-24 13:22:43 | 1,064 | 3.236138 | 3.236106 | 2.411741 | 0.000031 | 0.824365 | 0.824397 | 0.824397 | -51.430789 | 0.06772 | 0.067705 | 0.009682 | -51.067371 | 0.045864 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.168093046784625, 0.0002802409904935, 0.0158558298300526], [-1.5841723132434193, 2.7435755469331804, -0.0196891127215297], [0.0018615080416693, -0.014102636316173, 27.896355404448776]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.17093274640838,0.0,0.014337492417904302],[-1.585838117957176,2.7463300258710457,-0.016674142321702855],[0.0,0.0,24.98195099]],"pbc":[true,true,true],"a":3.17096516,"b":3.17135447,"c":24.98195099,"alpha":90.30124743,"beta":89.... | 0.048369 | 0.06772 | [
-0.16458134974660676,
0.15454403861355495,
-0.05253279665540481,
0.1468482537342586,
0.038666027081619085,
-0.08419936743106436,
-0.13328570166932097,
-0.015052645158188717,
0.03174958185226884,
-0.0459777686818933,
0.022317035712742603,
0.03552069126387375,
-0.03876236387744289,
0.1408701... | [
-0.16538842317700786,
0.15324633956440253,
-0.052504823001730455,
0.14725793728273362,
0.039441521775442925,
-0.08502222875800407,
-0.1329049452623052,
-0.013829558957776515,
0.03206378519554894,
-0.04491188661647565,
0.021112586339529095,
0.03519323967591392,
-0.03835985889399437,
0.14261... | 6 | 6 | 0.745168 | 0.051738 | 0.75387 | 0.051577 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251116-392943e41a454bbea83e2351702c3150 | Te12 Mo4 W2 | Te12 Mo4 W2 | P-1 | 2 | 0.001396 | 2026-02-24 12:32:09 | 1,064 | 4.949319 | 3.774779 | 3.533459 | 1.17454 | 0.24132 | 1.41586 | 1.41586 | -110.861485 | 0.850976 | 0.361876 | 1.451665 | -110.327652 | 0.04469 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.310897141187124, -0.1621027759797367, -0.0012441646725183], [-2.309229570143268, 7.221157599472835, 0.0353420162615267], [-0.0029123067429728, -0.0426184880808851, 10.319314326361518]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.405065228925301,0.0,0.0006309286315611484],[-2.148978894529751,7.669193138658501,0.0663589141060482],[0.0,0.0,10.42123502]],"pbc":[true,true,true],"a":6.40506526,"b":7.96486266,"c":10.42123502,"alpha":89.52263713000002,"beta"... | 0.888172 | 1.451665 | [
-0.01875148139052837,
0.021378432890421996,
-0.08690820378169625,
0.05549021954761167,
0.15771840501123804,
0.08815245273098438,
0.0670181227588285,
-0.13807748784029367,
0.149122640568691,
-0.11014483235964875,
0.156471034785932,
0.02602421094861923,
-0.004090181439920341,
0.1881617903434... | [
-0.015606473403353777,
0.02705393326420052,
-0.07520520382819322,
0.04150281162365655,
0.15701998072289677,
0.10321913002841628,
0.06417638297906153,
-0.14382599204874993,
0.14179770632879132,
-0.11117564651648792,
0.1566374018840235,
0.01684620526247828,
-0.007247435033365108,
0.187172621... | 6 | 6 | 1.54907 | 0.597567 | 1.555873 | 0.671475 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251101-e87a01fbea8b476bbfcdb688c0bf73ee | Rb2 Te7 Mo3 | Rb2 Te7 Mo3 | Pmm2 | 25 | 0.008425 | 2026-02-24 12:20:54 | 1,064 | 3.986352 | 3.67123 | 3.227201 | 0.315122 | 0.44403 | 0.759151 | 0.759151 | -60.530189 | 0.958646 | 1.036356 | 0.467681 | -60.912834 | 0.058202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.453178873750559, -0.0007377766696995, -0.0041049993708792], [-0.0012375094417137, 6.295917321095409, -0.0166637148634075], [0.0171116865428076, 0.0575250152915517, 15.917415443602447]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5588343590153193,0.0,-0.008210445851931994],[0.00007349817090210514,6.2672066321293025,-0.04078821150423776],[0.0,0.0,16.91919256]],"pbc":[true,true,true],"a":3.55884383,"b":6.26733936,"c":16.91919256,"alpha":90.37288692,"bet... | 0.820894 | 1.036356 | [
-0.0263781187728587,
-0.025162727984606264,
-0.08476223571540638,
0.0312748715690984,
0.14450532004655245,
0.05487371861769125,
0.05263304609249337,
-0.1367375032707557,
0.09514197278244929,
-0.10129412558418886,
0.16154232038363822,
-0.01973568229172255,
-0.0007428449439285575,
0.13955599... | [
-0.02425949134131089,
-0.020995997488979335,
-0.07775554873840024,
0.019795205105472394,
0.15163054559404462,
0.06360347681166709,
0.045932911180756215,
-0.14201080937862173,
0.0912681455328494,
-0.10608924661216496,
0.16228339554359036,
-0.02714324334575982,
0.0034848694782389452,
0.14552... | 6 | 6 | 1.713604 | 0.324711 | 1.890244 | 0.404533 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251116-35fbf7ed23b3455cbb0232337308ba7e | Hf5 C1 Se5 | Hf5 C1 Se5 | P2/m | 10 | 0.008143 | 2026-02-24 12:55:16 | 1,064 | 3.185048 | 4.42894 | 3.310561 | 1.243892 | 1.118378 | 0.125513 | 1.243892 | -88.731899 | 2.336072 | 1.559425 | 2.366457 | -88.728149 | 0.012793 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5448532667485124, -1.00079916331e-05, 0.0001760194685899], [-0.000641974215766, 6.574366140713562, 0.5846959012032346], [0.0009412735214743, -0.0445546761064366, 9.082063726749285]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5708699148437364,0.0,-0.00019189760265116737],[-0.0006889362845339887,6.62524035624979,0.6274249088899035],[0.0,0.0,9.24130373]],"pbc":[true,true,true],"a":3.5708699199999994,"b":6.65488334,"c":9.24130373,"alpha":84.59009746,... | 2.087318 | 2.366457 | [
0.04665428764314449,
-0.05202788582725317,
0.08566811993287642,
0.025665815764118347,
0.15115066410070757,
0.00156059154769889,
-0.08492036230888159,
-0.09770428481532122,
0.1141452480408718,
-0.08107793600491348,
0.028728827912826962,
-0.17565257357605588,
0.18806807534724293,
0.119801671... | [
0.04237392697346432,
-0.047069720398240984,
0.0891596337996119,
0.02193622714522361,
0.16232546079854956,
0.008011331103799185,
-0.08425609546874008,
-0.10716968992639729,
0.11175044030157338,
-0.08139259549672262,
0.02846715371989925,
-0.17987142462163222,
0.19251506911250196,
0.125981156... | 6 | 6 | 0.732023 | 2.727778 | 0.935646 | 2.782025 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-9d8230723fe8430f851a473ddab06df9 | Hf6 Se4 | Hf6 Se4 | P2_1/m | 11 | 0.00729 | 2026-02-24 12:16:36 | 1,064 | 3.844025 | 4.24771 | 4.468111 | 0.403685 | 0.220401 | 0.624086 | 0.624086 | -81.653989 | 2.249829 | 2.187885 | 2.316941 | -82.066574 | 0.026037 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.462720521264698, 0.0002090993067836, 0.0011070953947217], [-0.001506845529034, 5.980468060367261, -2.8528034022398376], [0.0003199185368031, 0.0940660460503497, 10.324565800686637]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5356544493502096,0.0,0.000997285383060971],[-0.001799665445247081,6.151131781124237,-2.8807067558303237],[0.0,0.0,10.2218438]],"pbc":[true,true,true],"a":3.53565459,"b":6.792267430000001,"c":10.2218438,"alpha":115.09469828,"b... | 2.251552 | 2.316941 | [
-0.01082355667668371,
-0.11331198466774635,
0.20153781024436798,
0.012595084467700557,
0.0931309771350774,
-0.03871963802066514,
-0.00774600522052811,
-0.09324078297351106,
0.08420257583406256,
-0.03803270849405739,
0.073959266998066,
-0.1030552159422358,
0.15970615794782056,
0.07023833480... | [
-0.012619331230551523,
-0.11360486789744706,
0.21033257188184068,
0.0014734400070964548,
0.10958747992012301,
-0.03888544073050217,
-0.006508592861369136,
-0.10452685079513246,
0.08199401222540456,
-0.04018327610086294,
0.07834625949457368,
-0.101788403515881,
0.16152467473389914,
0.081197... | 6 | 6 | 0.438504 | 2.877673 | 0.470131 | 2.892024 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251119-4f6e20104cf3447f880182d56b0711fd | Hf4 Te4 | Hf2 Te2 | P4/nmm | 129 | 0.000013 | 2026-02-24 11:53:23 | 1,064 | 4.478732 | 4.467465 | 4.322775 | 0.011267 | 0.14469 | 0.155957 | 0.155957 | -57.754689 | 1.274144 | 1.278533 | 1.814575 | -58.138332 | 0.054575 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.68484120246913, -5.83398363333e-05, 0.0107131314206061], [-0.0003253024019614, 7.36905814705408, 0.0363386363581821], [-0.0173536703635418, -0.0248969510487591, 7.01470858154172]], "pbc": [true, true, true], "a": 3.68... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.728714282324709,0.0,0.020900771763466018],[-0.00017550423808685402,7.457321465626927,0.06659349526458026],[0.0,0.0,7.76170274]],"pbc":[true,true,true],"a":3.72877286,"b":7.457618799999999,"c":7.76170274,"alpha":89.48836524999... | 1.455751 | 1.814575 | [
-0.02056554315586498,
-0.14837840718897063,
0.07605793948067571,
0.0030247654600647836,
0.07899669996068757,
0.024421154931235436,
0.08261821184421013,
-0.14906956921149322,
0.13269081867942614,
-0.06712070546858236,
0.10917217799606938,
-0.07025162159743457,
0.15277766052273045,
0.0402392... | [
-0.011409549053185232,
-0.1414764859106717,
0.08477147178271636,
-0.021708377459475736,
0.07365223712184778,
0.04565528905158321,
0.07479503029399502,
-0.16567365678050788,
0.12062866985598342,
-0.05624063418383024,
0.12393136259214549,
-0.09398174047244195,
0.16162180322101455,
0.05981281... | 6 | 6 | 0.411136 | 2.185845 | 0.345388 | 2.30108 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251120-4dbe81b7601e479187621be4b52032b3 | Hf4 Se6 | Hf4 Se6 | P2_1/m | 11 | 0.000755 | 2026-02-24 11:45:17 | 1,064 | 2.112577 | 2.846708 | 2.643686 | 0.73413 | 0.203021 | 0.531109 | 0.73413 | -73.333261 | 3.944589 | 1.411929 | 4.286231 | -73.416901 | 0.020188 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.70167230277013, 0.0003039710906635, -0.000804718978519], [-0.0014383419199425, 5.9752011147171595, -2.8510911535850685], [0.002718938801796, -0.0891836828106499, 10.190901232051075]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6624579382978526,0.0,-0.0018189778533844504],[-0.001155260508731839,6.069234673587471,-2.8661341390293886],[0.0,0.0,10.43580614]],"pbc":[true,true,true],"a":3.66245839,"b":6.71195469,"c":10.43580614,"alpha":115.2785451,"beta"... | 3.21425 | 4.286231 | [
-0.001059119751805776,
-0.03968602936584505,
0.0941796946772934,
0.059984988728854494,
0.1360807531716937,
-0.02218770452266674,
-0.07067475760605837,
-0.058850210837764,
0.08746773982733254,
-0.07918781433673769,
0.021931756062365002,
-0.1755377468060085,
0.19700908664380204,
0.0721834265... | [
-0.0032739390845994117,
-0.037534805542611585,
0.09456423626823623,
0.058527793497437086,
0.14869928904612337,
-0.012860249026094246,
-0.07111233748831963,
-0.068006366808223,
0.0851317663689355,
-0.08302169922669864,
0.017089920073165597,
-0.18385319264270703,
0.20210062298846973,
0.07507... | 6 | 6 | 0.65118 | 2.423203 | 0.619369 | 2.553148 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251109-2e243835740b4bafa9246c7df1965c82 | Hf2 Te1 Se7 | Hf2 Te1 Se7 | Pm | 6 | 0.008757 | 2026-02-24 11:45:27 | 1,064 | 4.462033 | 4.228626 | 4.986919 | 0.233408 | 0.758293 | 0.524886 | 0.758293 | -54.929906 | 2.222171 | 0.466984 | 1.13153 | -54.711212 | 0.034493 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7163655354829013, 0.0005097680665636, -0.0090828432572574], [0.0046499613478873, 7.78491156713802, -0.2894567049120657], [-0.0006279160843115, -0.1525340019479617, 8.793268463424573]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7526606182569027,0.0,-0.009242497915692694],[0.003941793300821662,7.986575853503327,-0.16570115253280027],[0.0,0.0,9.18011928]],"pbc":[true,true,true],"a":3.752672,"b":7.988295579999999,"c":9.18011928,"alpha":91.18857115,"bet... | 1.273562 | 2.222171 | [
-0.02148462721878653,
0.010577869089214507,
-0.006779832271178262,
0.06002141009055858,
0.06832632331269353,
0.00026132245877361624,
-0.08870195537839409,
-0.05280448760178793,
0.11094176314457878,
-0.05599211698185007,
0.0022783517087217064,
-0.1595537480785008,
0.13458087439039532,
0.068... | [
-0.02086121909869875,
0.007720985939234237,
-0.002723926280196051,
0.052537105058358555,
0.07464918278561997,
0.011380327503548745,
-0.09483956282407466,
-0.069372430047784,
0.10983766719139483,
-0.05381452916332493,
-0.004589027597570868,
-0.17198540379395558,
0.14523373985663207,
0.07302... | 6 | 6 | 1.307969 | 1.217861 | 1.172343 | 1.249328 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-d3e8e562a7c740608ad86ba08dc675ae | Te6 Mo4 Se2 | Te6 Mo4 Se2 | P1 | 1 | 0.00127 | 2026-02-24 13:54:29 | 1,064 | 5.186163 | 5.17874 | 3.603348 | 0.007423 | 1.575392 | 1.582815 | 1.582815 | -73.739069 | 0.582222 | 0.592239 | 0.056697 | -73.532242 | 0.092307 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4499341464944444, 0.0011163161724363, 0.0219552476091082], [-0.0003663488787988, 5.969400995726153, -0.2918843596778128], [0.1132656502078577, -0.1887151373915091, 14.86673082152976]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4964498282130334,0.0,-0.003713288608333262],[-0.0003095824948459396,6.043962007783185,-0.2702946737192804],[0.0,0.0,17.90517083]],"pbc":[true,true,true],"a":3.4964518,"b":6.05000298,"c":17.90517083,"alpha":92.56064347,"beta":... | 0.410386 | 0.592239 | [
-0.05868404806625297,
0.023180274072242425,
-0.10337098646081155,
0.09380183806233496,
0.16765338373351624,
0.05480030156066811,
0.02450695382113738,
-0.12700932858097155,
0.12879259272361654,
-0.11375083415416275,
0.15116483449785792,
0.011973415807344795,
-0.0014245869096360271,
0.195711... | [
-0.05757268036747243,
0.02794175134379483,
-0.09391214869960855,
0.07936449408455251,
0.16810847888864844,
0.07248183054301917,
0.0171175230319439,
-0.13323979938446465,
0.11965813885997408,
-0.11667850899732446,
0.15236953638971187,
0.005633529481085235,
-0.003849730078235194,
0.195286942... | 6 | 6 | 1.408792 | 0.189833 | 1.525766 | 0.225466 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251126-fc77dc10e15f490b90c9264578c90a4e | Rb1 Te11 Mo6 | Rb1 Te11 Mo6 | Pm | 6 | 0.008254 | 2026-02-24 13:29:20 | 1,064 | 4.120175 | 4.786599 | 3.811536 | 0.666424 | 0.975063 | 0.308639 | 0.975063 | -104.939251 | 1.533442 | 1.828751 | 0.671199 | -104.209633 | 0.070838 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5143718353735265, -1.50346951721e-05, 0.0023056862422782], [0.0011645451101712, 6.315098834421621, -0.9630432623268044], [-0.0240272096428868, -0.9387936437427478, 22.163440111196962]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5090133103414787,0.0,0.00633013175982676],[0.0001152501739247033,6.4630096862688955,-0.7674677449802824],[0.0,0.0,24.10803917]],"pbc":[true,true,true],"a":3.5090190199999998,"b":6.5084177,"c":24.10803917,"alpha":96.7720318500... | 1.344464 | 1.828751 | [
-0.04686196712445622,
-0.00715455266914971,
-0.07948892355068858,
0.05773502294579442,
0.160035226892936,
0.06240808506826261,
0.04824665662066341,
-0.1282163588563112,
0.13989870522491918,
-0.11546838686571655,
0.16278804173907954,
0.02979661206515178,
-0.04487640034408334,
0.165274124346... | [
-0.04389829367547263,
-0.006363854713120652,
-0.07239588472185012,
0.044483556432593385,
0.16086471562951174,
0.0784560953677941,
0.044972457879755894,
-0.13215930303795165,
0.13371836476882967,
-0.11620547180635159,
0.16506546575962758,
0.02067429257822468,
-0.046460364996495626,
0.167764... | 6 | 6 | 1.698264 | 0.418632 | 1.733348 | 0.485974 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251116-61ee8279bed44e6fb568c07e14235519 | Hf6 Se2 N2 | Hf3 Se1 N1 | P3m1 | 156 | 0.006628 | 2026-02-24 13:39:14 | 1,064 | 4.713227 | 4.608729 | 5.170707 | 0.104498 | 0.561978 | 0.45748 | 0.561978 | -94.715929 | 3.862927 | 3.34601 | 3.319188 | -94.533325 | 0.006793 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2880634008732503, 0.0002285548364311, 0.0003059303162406], [-0.0001841945203764, 5.7009526634909236, 0.0106814559396203], [-0.0002806193409224, 0.0098198644562522, 8.822094404278818]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3420362655975344,0.0,0.00040386613023780715],[-0.0005883161188688921,5.793500594473653,0.004231963171330775],[0.0,0.0,8.80822707]],"pbc":[true,true,true],"a":3.34203629,"b":5.79350217,"c":8.80822707,"alpha":89.95814731000002,... | 3.509375 | 3.862927 | [
0.03150638831634757,
-0.06985548953667567,
0.14949347945694894,
-0.0331081117600267,
0.3247716723523596,
-0.04063039250970253,
-0.06192569233079979,
-0.14445770166311628,
0.027399065525542544,
-0.05161039869063659,
-0.008127263795161243,
-0.06148772985967057,
0.25432718349829064,
0.1071757... | [
0.027519129302278417,
-0.06540168478370018,
0.1546272537956162,
-0.03803830016732001,
0.33881592353970863,
-0.03751756086000986,
-0.061465728076402236,
-0.15852172205692935,
0.024988115185322252,
-0.050729828980691574,
-0.00580064011214787,
-0.05254893143613311,
0.25135738258469653,
0.1199... | 6 | 6 | 0.686647 | 3.325057 | 0.719581 | 3.298311 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-c72e99aa24f145c0adca6e0ffa1e695e | Hf4 Te4 Se2 | Hf4 Te4 Se2 | Pm | 6 | 0.000444 | 2026-02-24 13:45:30 | 1,064 | 3.019637 | 2.728835 | 3.3332 | 0.290802 | 0.604365 | 0.313563 | 0.604365 | -68.610882 | 2.156782 | 2.07616 | 1.971934 | -68.818375 | 0.019352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.816045037253256, 0.0004230048363178, 0.0015852273755042], [-0.0012968133825257, 6.799929113911807, -1.7032835135193403], [-0.0003773231864965, 0.0049332158628214, 9.81983242901587]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.840897501707403,0.0,0.0017709941262580274],[-0.0021202358518096053,6.83838065003599,-1.7610924892078166],[0.0,0.0,10.12884007]],"pbc":[true,true,true],"a":3.84089791,"b":7.061508420000001,"c":10.12884007,"alpha":104.44161038,... | 2.068292 | 2.156782 | [
-0.006958240911892138,
-0.10075725886807634,
0.039106319824820934,
0.013080817840722781,
0.11033706598866928,
0.038055108835801314,
0.018059906385250384,
-0.10123687919583582,
0.12586488287296774,
-0.0827700999512673,
0.08638988426382706,
-0.12514305419704916,
0.1613845321286432,
0.0722540... | [
-0.006870001875652561,
-0.09794083415035558,
0.039571223609498885,
0.0073992018439908765,
0.11603711482647219,
0.04452494492906532,
0.01612868754278956,
-0.11149257958621539,
0.12502604973231368,
-0.08213073910532878,
0.08497580106220845,
-0.13478245408247186,
0.16610526366288658,
0.076987... | 6 | 6 | 1.318101 | 2.418762 | 1.190421 | 2.525033 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-a687e2aef2e248f7a54977246a03634a | Te3 Mo2 Se1 | Te3 Mo2 Se1 | P1 | 1 | 0.002602 | 2026-02-24 13:40:41 | 1,064 | 3.260438 | 3.280266 | 2.151794 | 0.019828 | 1.128472 | 1.108644 | 1.128472 | -36.957978 | 0.232714 | 0.280435 | 0.014685 | -36.76392 | 0.003979 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.460327504917406, -6.05630308546e-05, 0.0805284272051663], [0.0125318936963417, 5.964350000206512, -0.5274663612351135], [-0.0094464519521633, 0.0227403914344936, 18.772472459442106]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.497516114774287,0.0,0.08211186101774594],[0.012675316555304753,6.030021731515937,-0.5336686938300315],[0.0,0.0,18.73331974]],"pbc":[true,true,true],"a":3.49847986,"b":6.053604300000001,"c":18.73331974,"alpha":95.05759994,"bet... | 0.175945 | 0.280435 | [
-0.05866101575316837,
0.024662937845900387,
-0.10324884143977349,
0.09369804322295862,
0.16864788886110701,
0.055017175157303165,
0.02607854668123148,
-0.12617597535552663,
0.12987770703794638,
-0.11386263128175261,
0.15072502358192535,
0.010989981231577245,
-0.002152885133580982,
0.197137... | [
-0.06001497875138623,
0.030567918878831316,
-0.09815003730135786,
0.08612738490155598,
0.17643185683927864,
0.06246596324213283,
0.023913929248022006,
-0.1344821783547329,
0.12789259537669043,
-0.11910438475659609,
0.15175730061243764,
0.007439624977711372,
0.0042683651529618755,
0.1996290... | 6 | 6 | 1.400785 | 0.186515 | 1.450868 | 0.217196 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-315f18d1c5c34a92ab29f8409c498254 | Hf5 Se1 N3 | Hf5 Se1 N3 | P3m1 | 156 | 0.006776 | 2026-02-24 14:02:29 | 1,064 | 5.460613 | 5.468138 | 3.778877 | 0.007525 | 1.689261 | 1.681736 | 1.689261 | -90.754046 | 3.083876 | 3.077309 | 7.062125 | -90.680534 | 0.008776 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.237852526025914, -0.0001836253552997, 0.0010587130674985], [-1.6181005120088903, 2.8033408871220056, -0.0002473236767937], [0.0006838371970826, -0.0004933324870265, 14.071834120919846]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2696098738434416,0.0,0.0009082761013265372],[-1.633810626457705,2.830874272991006,-0.00007091259106678223],[0.0,0.0,14.18897494]],"pbc":[true,true,true],"a":3.26961,"b":3.2685143899999995,"c":14.18897494,"alpha":90.00124307,"... | 4.40777 | 7.062125 | [
0.05669929151295906,
-0.0031035989718434737,
0.1058781625785542,
-0.06174734511228235,
0.4526154748453,
-0.06716225192877527,
-0.09159352556519856,
-0.14955885640190064,
-0.01910687615993543,
-0.039692702957748606,
-0.04235288165313917,
-0.025900604177539237,
0.32990053153979126,
0.1301283... | [
0.05054223134354096,
0.005432188084260788,
0.11253710759252024,
-0.06365860927648263,
0.46984098232497157,
-0.06065070524556783,
-0.08955033093578879,
-0.16122567246200048,
-0.024992841777497735,
-0.03806228920110199,
-0.04151847281471954,
-0.015538703703629284,
0.3314993916918363,
0.13768... | 6 | 6 | 1.615504 | 4.206002 | 1.732768 | 4.23272 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251116-6552f701f12c468ea4892f3571257346 | Hf1 Sb2 Se7 | Hf1 Sb2 Se7 | Pm | 6 | 0.007688 | 2026-02-24 14:41:24 | 1,064 | 5.625091 | 4.835177 | 4.21745 | 0.789913 | 0.617727 | 1.40764 | 1.40764 | -47.572567 | 1.227536 | 1.990537 | 1.900022 | -47.206268 | 0.081138 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7620764090835617, 0.0019842338250073, 0.0022683946220698], [-0.006673438144719, 7.750511938048749, -2.067344534581382], [-0.0018248731275996, 0.4573549129095204, 9.629110414142316]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.790694871923496,0.0,0.0030637137662947664],[-0.011015195348694514,8.288758699415082,-2.4743903015316984],[0.0,0.0,9.7086181]],"pbc":[true,true,true],"a":3.79069611,"b":8.65021673,"c":9.7086181,"alpha":106.62159336,"beta":89.9... | 1.706032 | 1.990537 | [
0.000001408092211029402,
0.05654562873897404,
-0.013951485092140645,
0.06484887879474355,
0.09825387981341296,
-0.04352778385192733,
-0.1246605836314971,
-0.030271366353651397,
0.1003506286380386,
-0.08755878119191532,
-0.02041506876633633,
-0.16787701619938727,
0.1118093192252739,
0.05250... | [
-0.004338034044993358,
0.05127225100077416,
-0.015390978790750626,
0.05872524422674537,
0.1012907423269378,
-0.025562478315326077,
-0.1314901735210437,
-0.03292912114044072,
0.0966014271344543,
-0.08590632015620352,
-0.022569182900350697,
-0.1736630879527632,
0.1170268945265281,
0.05118224... | 6 | 6 | 1.303929 | 1.276322 | 1.265904 | 1.419433 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-5a83a1df06bc42e083811f62e50dc9ad | Mo3 Se1 S6 | Mo3 Se1 S6 | P1 | 1 | 0.008447 | 2026-02-24 14:31:20 | 1,064 | 3.185259 | 3.175373 | 2.362681 | 0.009886 | 0.812692 | 0.822578 | 0.822578 | -67.813284 | 0.097339 | 0.101941 | 0.051573 | -67.729034 | 0.034881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1329435688855725, 0.0003728539836824, -0.0218215498422956], [-1.5668308630467283, 2.7124271991265387, -0.0836855668510567], [0.0057092783927011, -0.0740313287987493, 34.68848615303506]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1591615807999474,0.0,-0.02308713503361852],[-1.5802070774717387,2.7344907984209716,-0.07991683245576618],[0.0,0.0,35.77584325]],"pbc":[true,true,true],"a":3.15924594,"b":3.1592532400000004,"c":35.77584325,"alpha":91.44951523,... | 0.083618 | 0.101941 | [
-0.15577528155187712,
0.1461962963929852,
-0.049908548599544,
0.14912894272230565,
0.10538954080942853,
-0.0956150562769226,
-0.11830666527110494,
-0.03822748551237408,
0.05082245684575727,
-0.05958983061065929,
0.028000189740072075,
0.03378464994059046,
-0.026804504880021195,
0.1788284470... | [
-0.1583555357940904,
0.14768239401890995,
-0.04114087299223947,
0.14081477714465834,
0.10877899482043332,
-0.08591889544160744,
-0.12158074140634675,
-0.04313196066251743,
0.04658661041821359,
-0.05857098791698824,
0.0269981538265527,
0.03191967828431443,
-0.02254196710943858,
0.1792917759... | 6 | 6 | 0.846852 | 0.035845 | 0.83127 | 0.045541 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-f062f58f20a246f7ba93a8df18437d02 | Hf1 Te1 Se1 | Hf1 Te1 Se1 | P3m1 | 156 | 0.00213 | 2026-02-24 14:19:30 | 1,064 | 6.974049 | 6.960882 | 3.957772 | 0.013167 | 3.00311 | 3.016277 | 3.016277 | -19.813816 | 3.953829 | 3.965209 | 0.24323 | -19.841402 | 0.033541 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8117192564456537, -0.000296324064425, -0.0062387306077673], [-1.9057465391236792, 3.300762823730584, 0.0169465403438674], [-0.0015706530964866, -0.0125507001373283, 6.51533421588531]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8804210246068513,0.0,-0.005991407767230522],[-1.939810085319525,3.3612774971372668,0.024130670078544244],[0.0,0.0,6.92997904]],"pbc":[true,true,true],"a":3.8804256499999994,"b":3.88093183,"c":6.92997904,"alpha":89.64374678,"b... | 2.720756 | 3.965209 | [
-0.023073056448758955,
-0.0608301279651103,
0.0256832420719884,
0.05386375345523725,
0.08970364516766934,
0.01066921450095252,
0.0026733249237228577,
-0.06571251156658396,
0.12461278403575032,
-0.08163006588666365,
0.07056976135537242,
-0.10575106910150985,
0.13434154028358372,
0.059087460... | [
-0.02349218387814771,
-0.05465885832835024,
0.024837700116011326,
0.04668482227374136,
0.09028714277994698,
0.027562017269818717,
0.00039586677093472744,
-0.07782694176329817,
0.11835798925039258,
-0.07620228611229184,
0.07069204857606762,
-0.11977644124889536,
0.13630744830264563,
0.06355... | 6 | 6 | 2.828442 | 2.181621 | 2.906037 | 2.335119 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251116-87460896002a44ab864c5240eb666cfa | Hf4 Te1 Se5 | Hf4 Te1 Se5 | Pm | 6 | 0.006682 | 2026-02-24 14:41:02 | 1,064 | 3.001196 | 3.059477 | 3.075425 | 0.058281 | 0.015948 | 0.074229 | 0.074229 | -71.704003 | 2.542003 | 3.187538 | 3.620199 | -71.66674 | 0.017704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7070865323558198, 0.0005108303317174, -0.0005314815786814], [-0.0019429309815488, 6.70119985558941, 0.3310113174663853], [0.0005781746342292, -0.1346375316239146, 9.322894232158928]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6793015184539475,0.0,-0.0007746386492882512],[-0.002856154987405177,6.805624854539003,0.4369565689672166],[0.0,0.0,9.55270984]],"pbc":[true,true,true],"a":3.6793016,"b":6.81963847,"c":9.55270984,"alpha":86.32635523,"beta":90.... | 3.11658 | 3.620199 | [
0.006967007279091332,
-0.05641741297349736,
0.08555005689141973,
0.030671965095920663,
0.12104682001863354,
-0.0039686920562594695,
-0.06354262520913842,
-0.06865315862239695,
0.0945792046935813,
-0.08805650648603129,
0.049297620067532515,
-0.15660514600791872,
0.18357272582670642,
0.07528... | [
0.004511369511411334,
-0.054731043722948944,
0.08604152486922834,
0.026260357737103845,
0.12969938795924457,
0.0037324018519481,
-0.06524457766818023,
-0.07759985315994025,
0.09262249481321014,
-0.08873936159541435,
0.04727563751878149,
-0.1630557029178135,
0.18780818311979003,
0.078867893... | 6 | 6 | 0.241722 | 2.722484 | 0.187842 | 2.8237 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251105-69c62f9f7daf4ee3afc64ef5527a9641 | Hf6 Te1 Se3 | Hf6 Te1 Se3 | Pm | 6 | 0.009116 | 2026-02-24 14:07:11 | 1,064 | 4.093841 | 4.394083 | 4.729887 | 0.300242 | 0.335804 | 0.636046 | 0.636046 | -80.642341 | 2.937437 | 2.697195 | 2.267538 | -80.774353 | 0.03716 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.504068127790727, 4.5461648372e-06, 4.13220917752e-05], [-1.71468335374e-05, 8.24953999978313, 0.5249265426125066], [3.59939072372e-05, -0.0311785949333239, 7.585937836954295]], "pbc": [true, true, true], "a": 3.504068... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.590965389906244,0.0,0.000025948986349003338],[-0.00002634117167226302,8.302912613656314,0.5627182976357512],[0.0,0.0,7.64506864]],"pbc":[true,true,true],"a":3.59096539,"b":8.32195949,"c":7.64506864,"alpha":86.12278772,"beta":... | 2.634057 | 2.937437 | [
-0.00791555311576714,
-0.13401746593043434,
0.1923699988869922,
0.011959564026484704,
0.0990957851094723,
-0.03637027177800838,
0.021572421040928953,
-0.10317547893095777,
0.09914534573109315,
-0.045504336057631406,
0.08416037155894994,
-0.08995961477518735,
0.1536123255526999,
0.063609301... | [
-0.009039481797301338,
-0.13764284669867322,
0.19886667128341373,
0.0033786461003435797,
0.11369319872158193,
-0.03626621967355144,
0.02003862953485141,
-0.11697073264466977,
0.09747750646348985,
-0.04891398159497223,
0.0875151537828205,
-0.09009405092043325,
0.15601005411449628,
0.0743332... | 6 | 6 | 0.389622 | 2.764371 | 0.405558 | 2.757867 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251118-6b1095aaed0c4b27ac4ad7b4af88fabe | Hf7 Se1 N2 | Hf7 Se1 N2 | P3m1 | 156 | 0.008342 | 2026-02-24 15:05:39 | 1,064 | 4.555833 | 4.526045 | 3.986562 | 0.029789 | 0.539483 | 0.569271 | 0.569271 | -98.751163 | 3.107236 | 3.122848 | 3.104944 | -98.668961 | 0.011525 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2454950445068538, 0.0002106197568852, 0.0044788079248125], [-1.6195226553354598, 2.81308192882407, -0.00559086227803], [0.0080758661357133, -0.0078403397425489, 18.928930212113805]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.265092874685343,0.0,0.003156040298247787],[-1.6294857507439515,2.8307990472591116,-0.0038134367551757183],[0.0,0.0,19.26701901]],"pbc":[true,true,true],"a":3.2650944,"b":3.26629172,"c":19.26701901,"alpha":90.06689355999998,"b... | 3.111676 | 3.122848 | [
0.01372418254754552,
-0.12517981033439454,
0.1872969668926288,
-0.02577470987720536,
0.2823684431427901,
-0.04415185284443559,
-0.022946417445164742,
-0.1446815313301798,
0.02483081347048044,
-0.019315984879522862,
0.017404121457821074,
0.0007253349619810196,
0.22318578124953897,
0.0875095... | [
0.009278889337214652,
-0.12324100393874078,
0.19612508472220097,
-0.029471197508006457,
0.30070295740744396,
-0.038920224853504506,
-0.019903550441918022,
-0.15542207764689617,
0.016118433913300766,
-0.01866560029558658,
0.019660659080183485,
0.00993498614284371,
0.22560279692786964,
0.095... | 6 | 6 | 0.410186 | 3.427543 | 0.418099 | 3.463791 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251119-2c2549318e3046c89fe48533e6a9f032 | Hf6 Se2 N4 | Hf3 Se1 N2 | P-6m2 | 187 | 0.007412 | 2026-02-24 15:04:22 | 1,064 | 5.806455 | 5.668339 | 3.16027 | 0.138116 | 2.508069 | 2.646186 | 2.646186 | -117.151097 | 0.590188 | 1.138932 | 6.004915 | -117.418129 | 0.010484 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2292612828307545, -0.000159774536105, 0.0004307617058602], [-0.0001916726957221, 5.5977223603855535, -0.0001496086278181], [0.0012109515257657, 0.0003685961860248, 9.093079804210207]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2815428999999994,0.0,3.722792342732918e-8],[0.00008640136588750598,5.683359376677213,-0.00037943533259881103],[0.0,0.0,9.12904113]],"pbc":[true,true,true],"a":3.2815429,"b":5.68335939,"c":9.12904113,"alpha":90.00382520999999,... | 2.578011 | 6.004915 | [
0.0704268897314594,
0.015708610532957957,
0.07298160556553245,
-0.061829905001937226,
0.4326105870892034,
-0.0683915169702121,
-0.11232416784319205,
-0.14625460623424277,
-0.014621531046704625,
-0.048317939153296,
-0.051713451802369324,
-0.06450863719268675,
0.33443373948161126,
0.13196778... | [
0.06371123169732927,
0.02945099310342152,
0.08164015944933654,
-0.06439189325185955,
0.4604237817787258,
-0.061125640095926616,
-0.1087850550987049,
-0.16104602378537355,
-0.018475457684027294,
-0.05020808062804915,
-0.05258749654241978,
-0.054753993211705855,
0.33827312801336434,
0.143670... | 6 | 6 | 2.140713 | 4.02931 | 2.435372 | 4.109779 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mp-10572 | Na2 P2 N4 | Na4 P4 N8 | I-42d | 122 | null | 2026-02-24 17:17:01 | 1,064 | 2.062524 | 2.05699 | 2.051781 | 0.005535 | 0.005208 | 0.010743 | 0.010743 | -52.024001 | 0.00257 | 0.002552 | 0.002534 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.291698228223686, -0.0252082731094442, -2.472128897405827], [-2.8519314334603187, 4.049346272066411, -0.0084997944406766], [-0.0177514182632954, 0.0252030189508558, 4.9527558482202165]], "pbc": [true, true, true], "a":... | null | 0.002552 | 0.00257 | null | [
-0.08560297956363656,
0.0604837558547103,
0.005581921170340615,
-0.037565650503514764,
0.09637155929196956,
-0.0039654706171415866,
-0.01634053425735503,
-0.03819814918975402,
0.015985145593474158,
-0.013700661257152472,
0.04639308086709107,
0.056701814982152404,
0.16402669723113825,
-0.05... | null | 2 | null | null | 0.053923 | 0.00316 | other | null |
mp-7599 | Be4 O4 | Be4 O4 | P4_2/mnm | 136 | null | 2026-02-24 17:13:58 | 1,064 | 1.744792 | 1.760085 | 1.760085 | 0.015293 | 0 | 0.015293 | 0.015293 | -56.817849 | 0.000745 | 0.000795 | 0.000795 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6900763503376797, 0.0, 0.0], [0.0, 4.616784427930877, 0.0], [0.0, 0.0, 4.616784427930877]], "pbc": [true, true, true], "a": 2.6900763503376797, "b": 4.616784427930877, "c": 4.616784427930877, "alpha": 90.0, "beta": 90... | null | 0.000779 | 0.000795 | null | [
0.03026988376303121,
0.1248788579484724,
-0.038998105167924256,
0.10263110171484927,
0.14898536570124207,
0.034118927414694904,
-0.12718575196065005,
-0.055852852599211474,
0.13106668051098647,
-0.016681419913028753,
0.0862792362740849,
0.027968042935192637,
0.15470665407267778,
-0.0415195... | null | 5 | null | null | 0.054311 | 0.00099 | other | null |
cd-251027-dab24e0376bb45e498b6706387bd3296 | Rb6 Na1 F11 | Rb6 Na1 F11 | P1 | 1 | 0.004641 | 2026-02-24 15:46:32 | 1,064 | 1.40786 | 1.523236 | 1.370681 | 0.115377 | 0.152555 | 0.037178 | 0.152555 | -64.030341 | 0.05068 | 0.758451 | 0.237838 | -64.999428 | 0.030602 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5007973649052078, -0.015428325154479, 0.0009414131539662], [0.086700790337851, 6.716166112290045, -1.696735014460639], [-0.0035109259399758, -0.0325481697858337, 14.675882364880076]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.517071190353157,0.0,0.0017585615381506413],[0.11681000592283007,6.860875788832747,-1.6873385879976628],[0.0,0.0,14.72409594]],"pbc":[true,true,true],"a":3.51707163,"b":7.066284219999999,"c":14.72409594,"alpha":103.81497403,"b... | 0.34899 | 0.758451 | [
-0.008624645980390842,
-0.07443858892634315,
0.012824310585880556,
-0.0300499286808455,
0.005590628874120918,
-0.05983301932253685,
-0.07878777278556236,
0.02843649991513567,
0.0003891275015162135,
0.01849440462830037,
-0.052851157077034756,
-0.027907890528845222,
-0.024295802092243246,
-0... | [
-0.010686313696894554,
-0.0749514663769961,
0.015965840905114992,
-0.030978757196443645,
0.004199796425541324,
-0.05591089868746298,
-0.0775800239701589,
0.027252558041672925,
-0.0002186507107770545,
0.01822815597592719,
-0.053086806393373834,
-0.026620489851620306,
-0.022845843265144723,
... | 6 | 6 | 0.416767 | 0.221688 | 0.406629 | 0.216197 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=429-step=8170.ckpt |
mp-3933 | Mg4 P2 N6 | Mg8 P4 N12 | Cmc2_1 | 36 | null | 2026-02-24 18:14:01 | 1,064 | 2.119105 | 2.113506 | 2.124267 | 0.005599 | 0.010761 | 0.005161 | 0.010761 | -78.179516 | 0.002808 | 0.002792 | 0.002919 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.711702183278032, 0.0, 0.0], [0.0, 4.886411709768976, -2.783278384768782], [0.0, 0.0090301417958854, 5.623484389333361]], "pbc": [true, true, true], "a": 4.711702183278032, "b": 5.623491616823883, "c": 5.62349163958984... | null | 0.002839 | 0.002919 | null | [
-0.03494791174823362,
0.1017062845238309,
-0.010292361725594374,
-0.09613595649863883,
0.1645112917031847,
-0.06844713752783356,
-0.09175366839598847,
-0.09761660327391732,
0.006399429881913597,
-0.06336176826916651,
-0.03373532333895916,
0.03218881203145051,
0.2139742676870623,
-0.0088999... | null | 2 | null | null | 0.080737 | 0.053195 | other | null |
mp-1103554 | Ba1 Ca2 Mg1 Si2 O8 | Ba1 Ca2 Mg1 Si2 O8 | P-3 | 147 | null | 2026-02-24 17:42:10 | 1,064 | 1.841522 | 1.841468 | 1.87702 | 0.000054 | 0.035552 | 0.035498 | 0.035552 | -99.595911 | 0.001629 | 0.001629 | 0.001705 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7270086303347103, -4.723323611526824, 1.2962447149e-06], [2.727014001253748, 4.723326716239643, -7.61366241e-08], [1.5226588704e-06, -1.0027485541e-06, 6.838630325399384]], "pbc": [true, true, true], "a": 5.4540225530... | null | 0.001654 | 0.001705 | null | [
-0.05919331103895657,
-0.009979635695991211,
-0.025029657525639216,
-0.02831963564298639,
0.12007740092777483,
0.02142497242826002,
-0.08885325664536452,
0.023199651331480952,
-0.0742053585582334,
-0.023207403158842923,
0.028942334343574207,
-0.01789038509712954,
0.11499952168430845,
-0.08... | null | 0 | null | null | 0.043858 | -0.023857 | other | null |
mp-988 | Si6 N8 | Si6 N8 | P6_3/m | 176 | null | 2026-02-24 18:54:24 | 1,064 | 2.097214 | 2.097333 | 2.117618 | 0.000119 | 0.020285 | 0.020404 | 0.020404 | -114.531662 | 0.002241 | 0.002241 | 0.002196 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.6364510485878805, 2.9146395138e-06, 0.0], [-3.8182248367952405, 6.613368547602109, 0.0], [0.0, 0.0, 2.91817828340978]], "pbc": [true, true, true], "a": 7.636451048588437, "b": 7.636457585211409, "c": 2.91817828340978,... | null | 0.002226 | 0.002241 | null | [
-0.0724808941258221,
0.11851667782789418,
-0.005945051003459085,
-0.050154933679700635,
0.11489403529286793,
0.029889112547845025,
-0.14994462883288603,
-0.10061287121441333,
-0.03791750622454598,
-0.01342403686430754,
0.05771262337978866,
-0.0052549147660840905,
0.15591096001743945,
-0.14... | null | 2 | null | null | 0.105483 | 0.013504 | other | null |
mp-755894 | Li8 O4 | Li8 O4 | Pnma | 62 | null | 2026-02-24 18:09:18 | 1,064 | 1.758722 | 1.754737 | 1.768446 | 0.003985 | 0.013709 | 0.009725 | 0.013709 | -56.129561 | 0.001507 | 0.001482 | 0.001527 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.030901447023044, 0.0, 0.0], [0.0, 3.067171559229238, 0.0], [0.0, 0.0, 5.788133606574755]], "pbc": [true, true, true], "a": 5.030901447023044, "b": 3.067171559229238, "c": 5.788133606574755, "alpha": 90.0, "beta": 90.0... | null | 0.001505 | 0.001527 | null | [
-0.11056465258665919,
-0.04542345344838548,
0.026455447186155796,
0.008096824381136333,
0.06831508192251456,
-0.07153462851097747,
-0.027533052258402427,
0.03227235233766025,
-0.022513578178718612,
0.023135094005793538,
-0.06169664767346442,
0.024600636438718976,
0.1627980752414198,
-0.049... | null | 5 | null | null | -0.002969 | 0.008941 | other | null |
mp-558102 | K2 Li2 Si4 O10 | K2 Li2 Si4 O10 | P2_1 | 4 | null | 2026-02-24 18:05:55 | 1,064 | 1.617653 | 1.63435 | 1.613816 | 0.016697 | 0.020535 | 0.003837 | 0.020535 | -123.871396 | 0.000927 | 0.000979 | 0.000929 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.85334995439994, 0.0, 0.0], [0.0, 6.014461237174298, 0.0122674008207622], [0.0, 0.508951277098402, 8.215107370216161]], "pbc": [true, true, true], "a": 4.85334995439994, "b": 6.014473747768385, "c": 8.23085782325512, "... | null | 0.000945 | 0.000979 | null | [
-0.05580283135883468,
0.01356776714754468,
-0.025495313887938558,
-0.026783353310899087,
0.1278490979684001,
0.0630454810989463,
-0.06639203077191352,
0.033533605513400434,
-0.04138458355932921,
0.0001730922746516491,
0.06383113034363679,
0.02639417256623168,
0.09143918783030197,
-0.136466... | null | 3 | null | null | 0.000155 | -0.003152 | other | null |
mp-7801 | Ca2 Ge2 N4 | Ca4 Ge4 N8 | I-42d | 122 | null | 2026-02-24 17:11:13 | 1,064 | 2.482005 | 2.464498 | 2.455535 | 0.017507 | 0.008963 | 0.02647 | 0.02647 | -50.975801 | 0.00693 | 0.007162 | 0.007269 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.677048665134654, -0.0033205035465326, -2.459204267373897], [-2.96988973830245, 4.355232384166997, -0.3658177437821126], [-0.0022727996514565, 0.0033330847481702, 5.284226279000236]], "pbc": [true, true, true], "a": 5.... | null | 0.00712 | 0.007269 | null | [
0.02638296539917593,
-0.018414299926097374,
-0.020964816491710225,
-0.0844723819208527,
0.08256032934352664,
-0.06703987911250972,
-0.11308231455816252,
-0.06931341492255667,
0.01976101880512992,
-0.00439434021982605,
-0.043481710369391476,
-0.08993532068536386,
0.10268140356560061,
0.0213... | null | 2 | null | null | 0.113257 | 0.068555 | other | null |
mp-4497 | Si4 N4 O2 | Si8 N8 O4 | Cmc2_1 | 36 | null | 2026-02-24 17:52:07 | 1,064 | 1.920027 | 1.871097 | 1.837825 | 0.04893 | 0.033271 | 0.082201 | 0.082201 | -81.300689 | 0.001745 | 0.00155 | 0.001415 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.875683529799987, 0.0, 0.0], [0.0, 4.697134085681913, -2.3380684675790646], [0.0, -0.0098404128842374, 5.246801634514489]], "pbc": [true, true, true], "a": 4.875683529799987, "b": 5.246868854656306, "c": 5.246810862387... | null | 0.00157 | 0.001745 | null | [
-0.08733305006085788,
0.05812527851981088,
-0.018735304648507905,
-0.08916230676153969,
0.14454519010209865,
0.06156450821872589,
-0.13506807731907378,
-0.05052046741120022,
-0.037524303372441406,
-0.036934113980000315,
0.055748756159576876,
0.035506082593467714,
0.1210797247378074,
-0.153... | null | 2 | null | null | 0.129141 | 0.013453 | other | null |
mp-555891 | Si4 O8 | Si4 O8 | P2_1 | 4 | null | 2026-02-24 17:22:47 | 1,064 | 1.495059 | 1.490403 | 1.491174 | 0.004656 | 0.000771 | 0.003884 | 0.004656 | -94.889644 | 0.000635 | 0.000637 | 0.000637 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.368550806766487, 0.0, 0.0], [0.0, 5.132654905198693, -0.0161670925804733], [0.0, 2.5102263145268515, 4.54058417391998]], "pbc": [true, true, true], "a": 8.368550806766487, "b": 5.1326803670930765, "c": 5.1882695371959... | null | 0.000637 | 0.000637 | null | [
-0.06821573715064493,
0.03293780076372868,
-0.016913928498295545,
-0.06433896276792699,
0.13041555326849122,
0.11873588199022433,
-0.04153794132125734,
0.0714822111087023,
-0.05530641668970262,
-0.03404604189737614,
0.09736774876022823,
0.0937415221904644,
0.072682145158537,
-0.20788068006... | null | 3 | null | null | 0.001711 | -0.010772 | other | null |
mp-6327 | Li3 Al3 Si3 O12 | Li3 Al3 Si3 O12 | P6_422 | 181 | null | 2026-02-24 18:48:48 | 1,064 | 1.580443 | 1.580443 | 1.569905 | 0 | 0.010539 | 0.010539 | 0.010539 | -151.673377 | 0.000854 | 0.000854 | 0.00086 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.634093815645824, -4.5623853064205315, 0.0], [2.6340697281497953, 4.562371399532076, 0.0], [0.0, 0.0, 11.411998475264573]], "pbc": [true, true, true], "a": 5.2681884850359655, "b": 5.268164397588918, "c": 11.4119984752... | null | 0.000856 | 0.00086 | null | [
-0.09322291764247123,
0.05668795202124694,
-0.01630272087204726,
-0.04791611183335099,
0.1563017291334278,
0.03992070359244101,
-0.07800728466655206,
0.04115339102408609,
-0.02496349968271076,
-0.030674998515715625,
0.0551754080615388,
0.05669053705033187,
0.10569222339991369,
-0.094849907... | null | 0 | null | null | 0.13717 | -0.008137 | other | null |
mp-558713 | Li3 Al3 Si3 O12 | Li3 Al3 Si3 O12 | P6_222 | 180 | null | 2026-02-24 18:27:30 | 1,064 | 1.581202 | 1.581202 | 1.568694 | 0 | 0.012508 | 0.012508 | 0.012508 | -151.401409 | 0.000885 | 0.000885 | 0.000892 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.665103096148542, -4.6161028355342975, 0.0], [2.665112608955279, 4.616108327571108, 0.0], [0.0, 0.0, 11.038419338558487]], "pbc": [true, true, true], "a": 5.330213870130196, "b": 5.330223382775223, "c": 11.038419338558... | null | 0.000888 | 0.000892 | null | [
-0.09628750032750605,
0.05587716340806962,
-0.013680296086564292,
-0.043647388855514745,
0.15472169941230152,
0.04334207727980243,
-0.07643734957872603,
0.0425948988166759,
-0.0247774133212816,
-0.03018840317459352,
0.05518096048835009,
0.053544831066038925,
0.1009661227619113,
-0.09494876... | null | 3 | null | null | 0.006292 | 0.001733 | other | null |
mp-1960 | Li2 O1 | Li8 O4 | Fm-3m | 225 | null | 2026-02-24 16:55:45 | 1,064 | 1.721163 | 1.721163 | 1.721163 | 0 | 0 | 0 | 0 | -14.293607 | 0.001511 | 0.001511 | 0.001511 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7878073646392356, 8.733418701e-07, 1.6095429969511055], [0.9292696080479079, 2.628369847708031, 1.6095430156586548], [9.020748775e-07, 6.608283786e-07, 3.2190834529406485]], "pbc": [true, true, true], "a": 3.219083497... | null | 0.001511 | 0.001511 | null | [
-0.11747330448999664,
-0.03086994000144919,
0.012737374561208187,
0.0005535951048810059,
0.07745163193891047,
-0.07189817492248277,
-0.025003351096740938,
0.03270392882853838,
-0.024696431825252604,
0.023482341369221848,
-0.056969830276761835,
0.04593239837498417,
0.15022074585626013,
-0.0... | null | 5 | null | null | -0.009194 | 0.006874 | other | null |
mp-7991 | B2 N2 | B2 N2 | P6_3/mmc | 194 | null | 2026-02-24 17:00:38 | 1,064 | 2.170281 | 2.170511 | 1.630092 | 0.00023 | 0.540419 | 0.540189 | 0.540419 | -35.16212 | 0.004469 | 0.004469 | 0.000798 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5086860071117933, -6.36976678703e-05, 0.0], [-1.2543971638833449, 2.1725628451631214, 0.0], [0.0, 0.0, 7.225828899154906]], "pbc": [true, true, true], "a": 2.508686007920462, "b": 2.5086931978505973, "c": 7.2258288991... | null | 0.003245 | 0.004469 | null | [
-0.07425979479534875,
0.13334698729792707,
-0.1003827862182884,
0.0873299841114332,
0.13732765111628933,
-0.031981882531124,
-0.14700734824882605,
-0.14143099292583627,
0.041476690948728676,
-0.048203971691407624,
0.09148683969292393,
0.030709226709319137,
0.2345960968741563,
-0.0083883208... | null | 2 | null | null | 0.410507 | 0.010661 | other | null |
cd-251101-445ba881d9754959a93d9e5510067278 | Hf8 Se1 N1 | Hf8 Se1 N1 | P3m1 | 156 | 0.006502 | 2026-02-24 15:34:39 | 1,064 | 4.568388 | 4.540672 | 4.427116 | 0.027716 | 0.113556 | 0.141272 | 0.141272 | -96.781315 | 2.968597 | 2.993125 | 5.19634 | -96.61441 | 0.008552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2327642799338787, -0.0008836129897754, -0.0084079211402548], [-1.6137764657717732, 2.801812886460146, 0.0080191738251324], [0.017002568472608, -0.0105424547632758, 21.253207098773732]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2586048573513664,0.0,-0.01121023803582114],[-1.6259030152229008,2.8256739343083854,0.0109089983532653],[0.0,0.0,21.68347906]],"pbc":[true,true,true],"a":3.25862414,"b":3.26007865,"c":21.68347906,"alpha":89.80827434,"beta":90.... | 3.719354 | 5.19634 | [
-0.027629781021223026,
-0.20901666218917886,
0.2195977606797043,
0.032341694160792925,
0.13569974158690692,
-0.025947885026851823,
0.03574943259172397,
-0.14837866587905418,
0.06882872510534935,
-0.0019378100973724249,
0.06366791886178044,
0.021282082088714648,
0.12939215021546108,
0.04794... | [
-0.03205982658811932,
-0.21379986980059748,
0.22847417210666085,
0.028857770190681475,
0.1499454009254045,
-0.02261772084013497,
0.03915909973434116,
-0.16270823236752333,
0.058317837092098944,
-0.0005595654648782533,
0.06935317572793717,
0.032975729316533295,
0.12823496698274067,
0.056276... | 6 | 6 | 0.314094 | 3.568235 | 0.31484 | 3.487121 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mp-556163 | Zn4 Si2 O8 | Zn8 Si4 O16 | I-42d | 122 | null | 2026-02-24 17:17:49 | 1,064 | 1.885075 | 1.885075 | 1.864888 | 0 | 0.020187 | 0.020187 | 0.020187 | -83.153132 | 0.002732 | 0.002732 | 0.002735 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.544604418436644, 3.544604418436644, 3.247678558864299], [3.544604418436644, -3.544604418436644, 3.247678558864299], [3.544604418436644, 3.544604418436644, -3.247678558864299]], "pbc": [true, true, true], "a": 5.97292... | null | 0.002733 | 0.002735 | null | [
-0.03664235805011191,
0.060109288554026266,
-0.04225164772263231,
-0.06025223481894396,
0.08633457329805265,
0.0890456854771079,
-0.09646439326476049,
0.005831856337940791,
-0.03396513889577502,
0.015109024898831635,
0.039879470172926916,
-0.02458904745400795,
0.03247810158530211,
-0.07818... | null | 3 | null | null | 0.022545 | -0.005312 | other | null |
cd-251023-bdaf601563af41aaa079cbd54f6fddf7 | Hf4 Te2 | Hf4 Te2 | P4/nmm | 129 | 0.001105 | 2026-02-24 16:24:28 | 1,064 | 4.430051 | 4.43027 | 5.167991 | 0.000219 | 0.737721 | 0.737939 | 0.737939 | -48.902033 | 2.322919 | 2.322906 | 3.540922 | -49.035316 | 0.068863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.772788489864595, -0.0001234631198787, -0.0010307881108532], [-8.87801646665e-05, 3.7729358510968742, 0.0003805024235728], [0.0010717611983343, -0.0011663154692312, 9.732299309875573]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7230792163177258,0.0,-0.0012613929261156241],[0.00003276852276593471,3.7248428221982155,0.0010126728105668808],[0.0,0.0,11.10739592]],"pbc":[true,true,true],"a":3.72307943,"b":3.72484296,"c":11.10739592,"alpha":89.984423,"bet... | 2.728916 | 3.540922 | [
-0.045018071722375576,
-0.21229762320394238,
0.1500092932234789,
0.04494096689674731,
0.026628052651357776,
0.016701262230125368,
0.09527630292912376,
-0.14962044253966217,
0.12601783115677492,
-0.03025366524854382,
0.11747133704009445,
-0.004501117006243616,
0.08263605263304317,
0.0127146... | [
-0.03235692014409015,
-0.2128991025515524,
0.16371173606056452,
0.019593065233020485,
0.019491635346238493,
0.033714148037902035,
0.08095052813029918,
-0.17075151264833768,
0.10964191194348018,
-0.023056681282412117,
0.1380163570168705,
-0.01930268703658089,
0.08688555618246264,
0.03039959... | 6 | 6 | 0.286445 | 2.69146 | 0.287976 | 2.727561 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mp-550433 | Be2 Zn2 O4 | Be4 Zn4 O8 | I-42d | 122 | null | 2026-02-24 17:30:41 | 1,064 | 2.015096 | 2.015096 | 1.984065 | 0 | 0.031031 | 0.031031 | 0.031031 | -45.919055 | 0.003623 | 0.003623 | 0.003705 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.1418477778229654, 2.1418477778229654, 3.976090958544953], [2.1418477778229654, -2.1418477778229654, 3.976090958544953], [2.1418477778229654, 2.1418477778229654, -3.976090958544953]], "pbc": [true, true, true], "a": 4... | null | 0.00365 | 0.003705 | null | [
-0.010729399512533924,
0.12768037366181845,
-0.055740767169898224,
-0.0010230313994182075,
0.10274161496173369,
0.03244330900224367,
-0.11331025368843066,
-0.06274199152609301,
0.06232040488483627,
0.027411220400477283,
0.04699585577504758,
-0.03456963777709233,
0.06479386861930579,
-0.024... | null | 5 | null | null | 0.037316 | 0.003879 | other | null |
mp-6977 | Be6 N4 | Be6 N4 | P6_3/mmc | 194 | null | 2026-02-24 17:50:40 | 1,064 | 2.163147 | 2.163147 | 2.390777 | 0 | 0.22763 | 0.22763 | 0.22763 | -66.345444 | 0.001988 | 0.001988 | 0.00389 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8306073083533483, -2.914299998e-07, 0.0], [-1.4153034035676146, 2.4513780023678073, 0.0], [0.0, 0.0, 9.683401085778128]], "pbc": [true, true, true], "a": 2.8306073083533634, "b": 2.8306073261126943, "c": 9.68340108577... | null | 0.002622 | 0.00389 | null | [
-0.014643382263652052,
0.157424211639455,
-0.07689720533539375,
0.09611543403107498,
0.12002345455144603,
-0.04080459870483137,
-0.19311863354201345,
-0.1772806259540601,
0.18168650466957298,
-0.02187725804098082,
0.12371084899252556,
0.025930494804908638,
0.11526756722452289,
-0.047630636... | null | 2 | null | null | 0.176879 | 0.01725 | other | null |
mp-1078469 | Cu2 P2 N4 | Cu4 P4 N8 | I-42d | 122 | null | 2026-02-24 17:30:47 | 1,064 | 2.668539 | 2.668539 | 2.629767 | 0 | 0.038771 | 0.038771 | 0.038771 | -52.691544 | 0.009912 | 0.009912 | 0.008689 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.2329572569378158, 2.2329572569378158, 3.8548509875308166], [2.2329572569378158, -2.2329572569378158, 3.8548509875308166], [2.2329572569378158, 2.2329572569378158, -3.8548509875308166]], "pbc": [true, true, true], "a"... | null | 0.009504 | 0.009912 | null | [
-0.04739703496065284,
0.08436137207281315,
-0.01914584716020222,
-0.046838169307139854,
0.09954696721144476,
0.03409124108551627,
-0.10462305665967975,
-0.09636316175579107,
0.046621884959962195,
-0.0553089194328176,
0.013702629852558934,
0.06360561710982315,
0.1592518466822997,
-0.0715823... | null | 2 | null | null | 0.091019 | 0.356129 | other | null |
mp-1102523 | Zn4 P2 N6 | Zn8 P4 N12 | Cmc2_1 | 36 | null | 2026-02-24 18:36:47 | 1,064 | 2.369899 | 2.360449 | 2.371523 | 0.00945 | 0.011074 | 0.001624 | 0.011074 | -69.659344 | 0.00462 | 0.004427 | 0.004512 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, 4.965011425916048], [4.680544396741136, 2.7368355691783894, 0.0], [-4.680544396741136, 2.7368355691783894, 0.0]], "pbc": [true, true, true], "a": 4.965011425916048, "b": 5.421970562681509, "c": 5.4219705626815... | null | 0.00452 | 0.00462 | null | [
-0.013354264074603406,
0.11584384430683582,
-0.032134995346382506,
-0.08096956533633014,
0.08668703091043299,
-0.009568753016255609,
-0.10886997844738773,
-0.13817937615394674,
0.04507345773795215,
0.0048156568168048475,
0.012168650242732398,
0.0075557093036425806,
0.11722833336737636,
-0.... | null | 2 | null | null | 0.14217 | 0.044345 | other | null |
mp-2045219 | Li5 Bi1 O5 | Li10 Bi2 O10 | C2/m | 12 | null | 2026-02-24 18:07:57 | 1,064 | 2.133557 | 2.149012 | 2.222002 | 0.015455 | 0.072989 | 0.088445 | 0.088445 | -56.210522 | 0.012819 | 0.012378 | 0.017057 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.232054559943431, 5.67693633744e-05, -6.37864430197e-05], [-2.1159395283166225, 4.632964976466856, -1.6587749792796396], [-8.90568492733e-05, 0.0114068415069483, 5.9605609350127144]], "pbc": [true, true, true], "a": 4.... | null | 0.014084 | 0.017057 | null | [
-0.11824084682482866,
0.018553651810510073,
0.027166545080564375,
0.011664051552305514,
0.04542616024983199,
-0.09408493959295496,
-0.08040425430682682,
0.006901121788360296,
-0.031133324075578037,
0.012924685315737287,
-0.04062629444347526,
-0.05949350737680124,
0.09537342926417494,
-0.04... | null | 5 | null | null | 0.080902 | 0.039885 | other | null |
mp-7339 | Ba4 Si4 O12 | Ba4 Si4 O12 | P2_12_12_1 | 19 | null | 2026-02-24 18:35:03 | 1,064 | 1.765956 | 1.773585 | 1.781012 | 0.007628 | 0.007427 | 0.015055 | 0.015055 | -148.028422 | 0.001444 | 0.001466 | 0.001516 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.608994131324886, 0.0, 0.0], [0.0, 5.667164048102654, 0.0], [0.0, 0.0, 12.597498055936839]], "pbc": [true, true, true], "a": 4.608994131324886, "b": 5.667164048102654, "c": 12.597498055936839, "alpha": 90.0, "beta": 90... | null | 0.001475 | 0.001516 | null | [
-0.05306106040879001,
-0.028587773366914815,
0.016468206202287682,
-0.07446381274680475,
0.11675503686193396,
0.042089248717895586,
-0.06238047098961125,
0.026334682294049512,
-0.06207634253921015,
-0.0010138754505064247,
0.050170149442834745,
-0.010173924343488194,
0.08036101650052632,
-0... | null | 3 | null | null | 0.014597 | -0.000072 | other | null |
mp-1020019 | Li4 P2 N2 O4 | Li8 P4 N4 O8 | Cmc2_1 | 36 | null | 2026-02-24 18:26:49 | 1,064 | 1.793266 | 1.757157 | 1.83739 | 0.036108 | 0.080233 | 0.044124 | 0.080233 | -77.583291 | 0.001227 | 0.001081 | 0.001497 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.690059214333193, -4.498527680884165, 0.0], [2.690059214333193, 4.498527680884165, 0.0], [0.0, 0.0, 4.710088592753603]], "pbc": [true, true, true], "a": 5.241485464283954, "b": 5.241485464283954, "c": 4.710088592753603... | null | 0.001268 | 0.001497 | null | [
-0.07938166084422861,
0.04026150121119872,
-0.030885790325135377,
-0.033913584093085765,
0.1143318396646879,
0.012997995307513369,
-0.08586619719818085,
-0.007207613622419506,
-0.022640380828374926,
-0.02861648803277288,
-0.006599316289604195,
0.028391792148451906,
0.15365493622815965,
-0.... | null | 5 | null | null | 0.049756 | 0.00419 | other | null |
mp-1227338 | Be3 Zn1 O4 | Be6 Zn2 O8 | I-42m | 121 | null | 2026-02-24 17:28:44 | 1,064 | 1.888227 | 1.888227 | 1.881277 | 0 | 0.006951 | 0.006951 | 0.006951 | -50.921835 | 0.001589 | 0.001589 | 0.001515 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.0175377706313267, 2.0175358378959376, 3.9361800069969983], [2.0175358378959376, -2.0175377706313267, 3.9361800069969983], [2.017537591262484, 2.017537591262484, -3.9361809967175168]], "pbc": [true, true, true], "a": ... | null | 0.001564 | 0.001589 | null | [
0.007482346011814418,
0.13335748494678043,
-0.04563190540172943,
0.04247025342055301,
0.11683321872462996,
0.035436606036737636,
-0.11791588863482222,
-0.06319164367942234,
0.10292622516585605,
0.013293749612054626,
0.06859540961724568,
-0.0025187647601680723,
0.1083664940690356,
-0.025903... | null | 5 | null | null | 0.028792 | 0.003152 | other | null |
mp-754060 | Li7 Bi1 O6 | Li21 Bi3 O18 | R3 | 146 | null | 2026-02-24 18:50:46 | 1,064 | 2.141058 | 2.036412 | 2.047554 | 0.104646 | 0.011142 | 0.093504 | 0.104646 | -70.490698 | 0.011326 | 0.00852 | 0.008815 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.300188350827553, -2.807854819656475, 0.006518843268289], [5.300189194975904, 2.8078556254369214, 0.0065182671528829], [3.806986616643901, 9.00743942e-07, 4.63497262059276]], "pbc": [true, true, true], "a": 5.998006980... | null | 0.009554 | 0.011326 | null | [
-0.10931572704590233,
0.004155560050661247,
0.01678673793707487,
-0.003383591978769452,
0.05882990686242423,
-0.08399948507020209,
-0.07987108410828199,
0.012197062908120218,
-0.024712965105850426,
0.011666481049400186,
-0.038505140891275415,
-0.035932654051137373,
0.1011512116997343,
-0.0... | null | 5 | null | null | 0.059716 | 0.010993 | other | null |
mp-661 | Al2 N2 | Al2 N2 | P6_3mc | 186 | null | 2026-02-24 16:52:04 | 1,064 | 2.161575 | 2.161575 | 2.207014 | 0 | 0.045439 | 0.045439 | 0.045439 | -29.77594 | 0.002891 | 0.002891 | 0.003262 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.114204008694585, 4.765832084e-07, 0.0], [-1.5571015914573114, 2.6969800654152927, 0.0], [0.0, 0.0, 4.994279074236989]], "pbc": [true, true, true], "a": 3.1142040086946214, "b": 3.114204045878556, "c": 4.99427907423698... | null | 0.003015 | 0.003262 | null | [
-0.07710331787385273,
0.17127379730987602,
-0.013107758887685894,
-0.04639815970624263,
0.2595671134488272,
-0.02996950162083771,
-0.2152012478514354,
-0.13495736371104697,
0.10786960233082332,
-0.0378582888006167,
-0.030056963892340693,
-0.06042978895489456,
0.16797878103703573,
0.0226313... | null | 2 | null | null | 0.040551 | 0.011175 | other | null |
mp-30156 | Li4 Mg4 N4 | Li4 Mg4 N4 | Pnma | 62 | null | 2026-02-24 18:43:08 | 1,064 | 2.299929 | 2.306744 | 2.359276 | 0.006816 | 0.052532 | 0.059348 | 0.059348 | -54.722188 | 0.008457 | 0.00828 | 0.009177 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4686260309014334, 0.0, 0.0], [0.0, 4.956202964227513, 0.0], [0.0, 0.0, 7.088366423646509]], "pbc": [true, true, true], "a": 3.4686260309014334, "b": 4.956202964227513, "c": 7.088366423646509, "alpha": 90.0, "beta": 90... | null | 0.008638 | 0.009177 | null | [
-0.022396706745468314,
-0.04455819840612333,
0.032835524920449624,
-0.09131911552540789,
0.10352787590372765,
-0.08623182436337869,
-0.09007181119443426,
-0.04499253684664065,
0.016542777854411134,
-0.020220311586586867,
-0.09184486778935562,
-0.02867132627425865,
0.13228842919326866,
0.00... | null | 2 | null | null | 0.061053 | 0.457334 | other | null |
mp-29365 | Li5 Bi1 O5 | Li10 Bi2 O10 | C2/m | 12 | null | 2026-02-24 17:47:56 | 1,064 | 2.125406 | 2.140639 | 2.170911 | 0.015233 | 0.030272 | 0.045505 | 0.045505 | -56.21499 | 0.01228 | 0.011632 | 0.012368 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.1172855228157146, 4.924750938053276, 0.0016763686791851], [-2.1172855228157146, 4.924750938053276, 0.0016763686791851], [0.0, 2.015015619193868, 5.614906024730506]], "pbc": [true, true, true], "a": 5.36060375304812, "... | null | 0.012093 | 0.012368 | null | [
-0.11807282315077115,
0.018357421550787432,
0.02716870756701625,
0.011571115934760883,
0.04528615700890933,
-0.09407636236748736,
-0.08046763586794449,
0.0070368733664678725,
-0.03115243645240203,
0.012752770384416518,
-0.0405921681801492,
-0.05962527043294368,
0.0953066356004857,
-0.04459... | null | 5 | null | null | 0.081305 | 0.040625 | other | null |
mp-5853 | Li2 Si4 N6 | Li4 Si8 N12 | Cmc2_1 | 36 | null | 2026-02-24 18:25:44 | 1,064 | 2.131785 | 2.105162 | 2.121463 | 0.026623 | 0.016302 | 0.010321 | 0.026623 | -89.272262 | 0.002439 | 0.002328 | 0.002475 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.78997187455312, 0.0, 0.0], [0.0, 4.586971729277658, -2.6344260147008525], [0.0, 0.0007840655566236, 5.3115640652329486]], "pbc": [true, true, true], "a": 4.78997187455312, "b": 5.2896606764635745, "c": 5.3115641231027... | null | 0.002414 | 0.002475 | null | [
-0.09297937206053512,
0.09822482186499472,
-0.0030502878539936974,
-0.024209700692286663,
0.14155441680303682,
0.0036159248279632183,
-0.13015993876649198,
-0.10518154517535745,
-0.04849210784110689,
-0.021029257757120185,
0.027495575787065425,
-0.010361604555636074,
0.19153197461290652,
-... | null | 2 | null | null | 0.047641 | 0.010673 | other | null |
mp-1185301 | Li2 F2 | Li2 F2 | P6_3mc | 186 | null | 2026-02-24 16:58:31 | 1,064 | 1.374445 | 1.374445 | 1.377244 | 0 | 0.002798 | 0.002798 | 0.002798 | -19.250794 | 0.000364 | 0.000364 | 0.000399 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.5387350625121456, -2.665168617750169, 0.0], [1.5387350625121456, 2.665168617750169, 0.0], [0.0, 0.0, 4.820109915443729]], "pbc": [true, true, true], "a": 3.0774712595968468, "b": 3.0774712595968468, "c": 4.82010991544... | null | 0.000376 | 0.000399 | null | [
-0.08620176447612324,
0.05845061733007542,
0.017213003467303603,
0.030493589670065237,
0.1375964134831738,
-0.040684833075647686,
-0.025942226752168243,
0.004290429401795887,
0.0024998405436729414,
-0.011774412876431528,
-0.01946996793024441,
0.04914688809797155,
0.16313954400936248,
-0.07... | null | 5 | null | null | 0.033355 | 0.004869 | other | null |
cd-251023-0ee472774f4d47dd89dcdbfff35e3f4e | Hf5 Se6 | Hf5 Se6 | Pm | 6 | 0.009589 | 2026-02-24 15:49:20 | 1,064 | 2.825461 | 3.134499 | 2.653289 | 0.309038 | 0.481209 | 0.172171 | 0.481209 | -82.618725 | 3.768306 | 2.607466 | 2.117202 | -82.595345 | 0.033009 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.60616842835342, 0.0001591515909452, 0.0014223827885709], [-0.0016967998439559, 7.800301711691203, -2.887460513204072], [-0.0010449675660376, 0.0036392097525545, 9.743196047047073]], "pbc": [true, true, true], "a": 3.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6752600468757395,0.0,0.0018047697844067378],[-0.002400659146371021,7.88141041073198,-2.8922204940341487],[0.0,0.0,9.74778703]],"pbc":[true,true,true],"a":3.6752604899999994,"b":8.39533056,"c":9.74778703,"alpha":110.15148857,"... | 2.830991 | 3.768306 | [
-0.00018886273266733512,
-0.03789335972481349,
0.15869046622223684,
0.018204051667294018,
0.14580132858549885,
-0.05319661369929585,
-0.04843068191086435,
-0.04304515349447553,
0.0828443435717278,
-0.08138670224544088,
0.04588525391002147,
-0.1554572920486596,
0.21253085718926376,
0.060882... | [
-0.004928599440408219,
-0.031617002328017625,
0.15976970220623213,
0.013595933254532018,
0.1555826458945984,
-0.04586419331196157,
-0.047787704328865296,
-0.05171048872014571,
0.08165410975130583,
-0.08071766454926933,
0.0455811336889717,
-0.16010384330464347,
0.219021199274115,
0.06475285... | 6 | 6 | 1.063141 | 3.127623 | 1.318856 | 3.260008 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mp-8973 | Na2 Si4 N6 | Na4 Si8 N12 | Cmc2_1 | 36 | null | 2026-02-24 18:11:41 | 1,064 | 2.069542 | 2.068624 | 2.102453 | 0.000918 | 0.033829 | 0.03291 | 0.033829 | -86.834747 | 0.00244 | 0.00249 | 0.002782 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.878286848537006, 0.0, 0.0], [0.0, 4.7548715591064035, -2.717453137233668], [0.0, -0.0068248167636828, 5.476618543202089]], "pbc": [true, true, true], "a": 4.878286848537006, "b": 5.476618947549671, "c": 5.476622795653... | null | 0.002571 | 0.002782 | null | [
-0.09706525962493502,
0.07403287074550007,
0.013340787158908659,
-0.027121131364084367,
0.14353122759953077,
0.009300062707747562,
-0.09888237713278263,
-0.07987286254762295,
-0.054763417551142425,
-0.013635353132169644,
0.05041880637582108,
-0.00826057368976575,
0.15880028288990147,
-0.09... | null | 2 | null | null | 0.048779 | 0.007087 | other | null |
mp-1019558 | Ba1 Sr2 Mg1 Si2 O8 | Ba1 Sr2 Mg1 Si2 O8 | P-3m1 | 164 | null | 2026-02-24 18:03:47 | 1,064 | 1.848243 | 1.848216 | 1.888889 | 0.000027 | 0.040673 | 0.040646 | 0.040673 | -98.933104 | 0.001623 | 0.001596 | 0.001694 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7605255417702477, -4.781373778837068, 4.297821223e-07], [2.7605255417702477, 4.781373778837068, -4.297821223e-07], [0.0, -6.362274111e-07, 7.051341537667951]], "pbc": [true, true, true], "a": 5.521053928347084, "b": 5... | null | 0.001638 | 0.001694 | null | [
-0.06529316849169459,
-0.009580920214612163,
-0.014932313208574913,
-0.047300054444960535,
0.11801384945873357,
0.005674351547644422,
-0.09785592056705421,
0.02530314860185481,
-0.06337787148807474,
-0.026833870263310303,
0.028513875905672132,
-0.021850726351381255,
0.1206634225175857,
-0.... | null | 3 | null | null | 0.031188 | -0.006204 | other | null |
mp-9480 | K2 Al2 Si2 O8 | K2 Al2 Si2 O8 | P31c | 159 | null | 2026-02-24 17:35:55 | 1,064 | 1.599719 | 1.599719 | 1.594209 | 0 | 0.00551 | 0.00551 | 0.00551 | -99.149646 | 0.000906 | 0.000906 | 0.00091 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5995583141710727, -4.502532291539727, 6.9044211848e-06], [2.5995583141710727, 4.502532291539727, 6.9044211848e-06], [2.34360468184e-05, 0.0, 8.844035578492596]], "pbc": [true, true, true], "a": 5.19908650295238, "b": ... | null | 0.000907 | 0.00091 | null | [
-0.07646885638504253,
0.030118543479583315,
-0.010821041901614656,
-0.047049324399829624,
0.1583098396147919,
0.050662201863664935,
-0.07535720357360423,
0.03677265451850536,
-0.01869809890175413,
-0.017313601480580365,
0.05880097885194267,
0.02773679336935494,
0.0860658957843876,
-0.11227... | null | 3 | null | null | 0.002614 | -0.005941 | other | null |
mp-690542 | Li4 W1 O5 | Li8 W2 O10 | I4 | 79 | null | 2026-02-24 17:47:14 | 1,064 | 2.367816 | 2.367838 | 2.175414 | 0.000021 | 0.192424 | 0.192403 | 0.192424 | -67.139175 | 0.007412 | 0.007412 | 0.004942 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.2667385108042417, 3.2666372405377264, 2.05469765512115], [3.266735403402603, -3.2666470767517537, 2.05471261777315], [3.2667526618954996, 3.2666861785444974, -2.0547143589137735]], "pbc": [true, true, true], "a": 5.0... | null | 0.006588 | 0.007412 | null | [
-0.08015826526315574,
0.09448117602898438,
0.010832100279653993,
0.02059183574733584,
0.029157216625503718,
-0.04023726783807439,
-0.05515644957313678,
0.013316920220567643,
-0.022461461348644,
0.0298619500433826,
-0.05495176455567582,
-0.07948565121418455,
0.14155843729152345,
-0.00843430... | null | 5 | null | null | 0.022434 | 0.000723 | other | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.