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cd-251023-ba983b0689704577ac3cdf75a5c6cb42 | K4 Bi6 | K4 Bi6 | Immm | 71 | -0.000007 | 2026-01-16 10:33:24 | 1,064 | 2.61023 | 4.530786 | 2.55608 | 1.920556 | 1.974706 | 0.05415 | 1.974706 | -30.248885 | 4.765155 | 0.833619 | 0.110208 | -30.564552 | 0.028795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.992753842835897, 0.0006619235138174, -0.0017799879612739], [-0.000790181905493, 7.151997836486462, 0.0047939825561318], [0.0030520763454323, -0.0062475293206322, 11.068415615588965]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.402284086482505,0.0,-0.0031758863790600006],[-0.001738564095985686,6.758184065215155,0.008536329735650433],[0.0,0.0,11.00061519]],"pbc":[true,true,true],"a":5.40228502,"b":6.758189680000001,"c":11.00061519,"alpha":89.92762917... | 1.902994 | 4.765155 | [
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cd-251201-23d1f6ca726c495e9490074069760b4e | Rb3 Ga2 As2 | Rb6 Ga4 As4 | Immm | 71 | 0.000009 | 2026-01-16 09:57:57 | 1,064 | 3.738766 | 2.375366 | 3.218299 | 1.3634 | 0.842933 | 0.520467 | 1.3634 | -20.691453 | 0.141317 | 0.118171 | 0.682457 | -20.991701 | 0.010935 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0268190045244765, -0.0012799795004298, -0.8202984108909525], [0.3093444420496076, 5.48249652375845, 1.5061772696435707], [0.0398829222433385, 0.0568780858597313, 10.537165693408415]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.089619965944244,0.0,-0.8385078872902535],[0.30394292315833676,5.396362692313243,1.48106245849036],[0.0,0.0,10.57320087]],"pbc":[true,true,true],"a":4.17469603,"b":5.60416431,"c":10.57320087,"alpha":74.67588983000002,"beta":10... | 0.313982 | 0.682457 | [
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cd-251023-2441e25c80ec4ec1919b3297ddec993c | Y3 Se4 | Y6 Se8 | Cmmm | 65 | 0.000288 | 2026-01-16 10:16:48 | 1,064 | 2.775881 | 2.536075 | 2.728099 | 0.239806 | 0.192024 | 0.047782 | 0.239806 | -46.612209 | 0.030261 | 0.082312 | 0.057641 | -46.541622 | 0.009212 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.052452327148873, 0.0005453971361635, -0.001272838183292], [-0.0020757072187281, 6.581372902741241, -2.174139036334441], [0.0017169430355298, -0.0206616317398114, 6.930914269029592]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.102437863020825,0.0,-0.002303993087183786],[-0.0024508037584201714,6.672316763134257,-2.183101167199569],[0.0,0.0,7.02290368]],"pbc":[true,true,true],"a":4.10243851,"b":7.020380880000001,"c":7.02290368,"alpha":108.11746784999... | 0.056738 | 0.082312 | [
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0.070... | 1 | 1 | 0.115327 | 0.134095 | 0.112107 | 0.151543 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251027-c8c04352c20c421c8541fb076ff08b57 | Mo3 W3 | Mo6 W6 | Cmmm | 65 | 0.000045 | 2026-01-16 10:33:41 | 1,064 | 6.689274 | 5.676987 | 4.928238 | 1.012287 | 0.748749 | 1.761036 | 1.761036 | -71.887513 | 1.057207 | 2.445197 | 1.924613 | -71.461838 | 0.001032 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.043251769682333, 5.588337199e-06, -0.7130702659915028], [-7.3316422481e-06, 4.437096145103594, -5.15148479936e-05], [0.0120747750284127, 1.15331784721e-05, 6.829061125540526]], "pbc": [true, true, true], "a": 3.125676... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.095770292589198,0.0,-0.7294609304959659],[-0.000017817175703465367,4.4972690595717575,-0.000059450741181592976],[0.0,0.0,6.93368457]],"pbc":[true,true,true],"a":3.18055136,"b":4.49726906,"c":6.93368457,"alpha":90.00075741,"be... | 1.809006 | 2.445197 | [
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0.50717696507852... | 6 | 6 | 1.03752 | 2.302533 | 1.098061 | 2.439521 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=534-step=10165.ckpt |
cd-251126-b80466f3cddf45ce9500b230e6243d8d | Hf5 C2 N3 | Hf10 C4 N6 | Immm | 71 | -0.000292 | 2026-01-16 09:54:04 | 1,064 | 2.333436 | 2.488719 | 1.755048 | 0.155283 | 0.733671 | 0.578388 | 0.733671 | -108.38829 | 3.66661 | 1.397184 | 3.752119 | -108.22747 | 0.005299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.163469263677533, 0.0034952700688229, 0.6082685590710184], [-0.2274996774723027, 4.374868458933218, 1.2161273412381604], [0.0065763382899815, 0.0116817563064228, 8.518628071143814]], "pbc": [true, true, true], "a": 3.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1853353323724534,0.0,0.6105616245124097],[-0.23376262358553404,4.406590533148005,1.2197631011221501],[0.0,0.0,8.58516283]],"pbc":[true,true,true],"a":3.2433234,"b":4.57826464,"c":8.58516283,"alpha":74.54836997,"beta":79.14921... | 2.938638 | 3.752119 | [
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0.256698457319... | 6 | 6 | 0.784267 | 2.917547 | 0.883937 | 3.101404 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-f13bd724d2f94d22b07000f3c2f4396a | Mo6 W2 | Mo12 W4 | Cmcm | 63 | 0.000067 | 2026-01-16 11:12:01 | 1,064 | 6.010452 | 6.733449 | 6.622702 | 0.722997 | 0.110747 | 0.612249 | 0.722997 | -91.640037 | 3.059254 | 2.740171 | 2.857565 | -91.05117 | 0.00169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.399172825133833, -2.22802743782e-05, 6.45625666441e-05], [-1.50554837773e-05, 5.121698871243075, -1.8147653181058008], [4.50188893393e-05, -0.0052394126931603, 5.43390704547448]], "pbc": [true, true, true], "a": 4.399... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.490478149914504,0.0,0.00002770978016488766],[0.000026082927470178856,5.182712981425564,-1.8306933749302254],[0.0,0.0,5.49656296]],"pbc":[true,true,true],"a":4.4904781499999995,"b":5.49654001,"c":5.49656296,"alpha":109.4547848... | 2.885663 | 3.059254 | [
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0.49169984223... | 6 | 6 | 0.920314 | 2.187962 | 0.989553 | 2.308546 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251207-3f1bf7afa9f94530903509262ddf1f7a | Mo5 W1 | Mo10 W2 | Cmmm | 65 | 0.000044 | 2026-01-16 10:13:53 | 1,064 | 4.486514 | 5.853679 | 4.870906 | 1.367165 | 0.982773 | 0.384392 | 1.367165 | -67.70943 | 3.308627 | 0.539225 | 3.328878 | -67.227066 | 0.000864 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.422616647102174, -0.0064443436058905, -2.83680716259e-05], [-2.2180371908395364, 4.67780130057319, -9.698228422e-07], [-4.31633551829e-05, -4.50160248554e-05, 4.430735353218474]], "pbc": [true, true, true], "a": 4.422... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.486972289975241,0.0,0.00001490598981188012],[-2.2434163466106067,4.758622442638184,0.00002486225936132781],[0.0,0.0,4.48655524]],"pbc":[true,true,true],"a":4.486972290000001,"b":5.2609319,"c":4.48655524,"alpha":89.99972923,"b... | 2.392243 | 3.328878 | [
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0.486608907757... | 6 | 6 | 0.853238 | 2.186088 | 0.918378 | 2.315626 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=839-step=32760.ckpt |
cd-251023-c82ca69795404eb38f1ae4afb8abc3bf | Ta1 Nb9 | Ta2 Nb18 | Cmmm | 65 | 0.000048 | 2026-01-16 11:00:30 | 1,064 | 4.590604 | 5.113068 | 4.891514 | 0.522464 | 0.221554 | 0.30091 | 0.522464 | -103.662522 | 1.246132 | 1.655797 | 1.274483 | -102.788269 | 0.00252 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5855294790225845, -9.34210969775e-05, -0.0001226747972896], [-2.67876528901e-05, 4.482776720803022, -1.313734507221831], [1.81588757227e-05, -0.1108189430583685, 8.478133994151204]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.693754308052152,0.0,-0.00013522366946743238],[0.00006949172668309131,4.516372145900127,-1.2772451624213805],[0.0,0.0,8.62326122]],"pbc":[true,true,true],"a":4.69375431,"b":4.693503230000001,"c":8.62326122,"alpha":105.79108066... | 1.392137 | 1.655797 | [
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cd-251121-ff7174caef83496ca2d4a20a30dfd534 | Ta2 Mo2 W2 | Ta4 Mo4 W4 | Cmmm | 65 | 0.000013 | 2026-01-16 10:08:58 | 1,064 | 4.802981 | 6.34132 | 5.453197 | 1.53834 | 0.888124 | 0.650216 | 1.53834 | -72.474121 | 2.129043 | 2.034734 | 2.257245 | -72.190384 | 0.000897 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.159719811254198, -4.28452121724e-05, -0.0001434972450948], [-0.0001909838129602, 4.25605421450699, -1.415549634906319], [0.0001407015388237, 0.0033699236499771, 7.109791928828366]], "pbc": [true, true, true], "a": 3.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2197277232375914,0.0,-0.00020867732718647967],[-0.00010736779219795282,4.317453980140029,-1.4365700534322043],[0.0,0.0,7.20508872]],"pbc":[true,true,true],"a":3.2197277299999993,"b":4.55018048,"c":7.20508872,"alpha":108.40411... | 2.14034 | 2.257245 | [
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0.3504940187... | 6 | 6 | 0.964777 | 2.562617 | 1.006203 | 2.621923 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251101-8adf2058513a4f969fb3221e30ce3914 | Mo1 W5 | Mo2 W10 | Cmmm | 65 | 0.000035 | 2026-01-16 10:36:44 | 1,064 | 4.099703 | 5.643464 | 3.843075 | 1.543761 | 1.800389 | 0.256628 | 1.800389 | -75.989527 | 2.866281 | 0.267929 | 2.78121 | -75.648743 | 0.001407 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.453026993443368, 2.8500809464e-05, -0.0001340815650884], [-4.34944657241e-05, 4.678855650433308, -2.229969172019194], [0.0001004469335024, 0.001320497353483, 4.46403664453291]], "pbc": [true, true, true], "a": 4.45302... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.50844668379183,0.0,-0.00023659757666187633],[-0.000024350827780703303,4.782464254764428,-2.253352815432634],[0.0,0.0,4.50800399]],"pbc":[true,true,true],"a":4.50844669,"b":5.28673465,"c":4.50800399,"alpha":115.22839836999998,... | 1.971807 | 2.866281 | [
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0.52359603903... | 6 | 6 | 1.10813 | 2.460317 | 1.17192 | 2.624019 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251124-390382f065e94ecbb96571ac5daddb40 | Rb4 Ta3 Nb1 N8 | Rb4 Ta3 Nb1 N8 | P-4 | 81 | null | 2026-01-16 09:53:30 | 1,064 | 2.605074 | 2.605612 | 2.58315 | 0.000537 | 0.022462 | 0.021924 | 0.022462 | -130.271659 | 0.017677 | 0.017693 | 0.01624 | -130.028564 | 0.006669 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.027459133099792, -0.0004898366970108, 0.0027182908566425], [0.0018198781042232, 6.028052965771432, -0.0196443587781184], [-0.0020836580012701, -0.0040516180798695, 8.733013750824032]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.06483459939932,0.0,0.004194676208649729],[0.0023176966408771657,6.064212902641071,-0.017012903115857667],[0.0,0.0,8.81504778]],"pbc":[true,true,true],"a":6.064836049999999,"b":6.064237210000001,"c":8.81504778,"alpha":90.16074... | 0.017203 | 0.017693 | [
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cd-251109-5330d0d3b86944a897993efe9244ce55 | Mo6 W2 | Mo12 W4 | Cmcm | 63 | 0.000043 | 2026-01-16 10:49:32 | 1,064 | 4.629216 | 3.026703 | 3.027609 | 1.602512 | 0.000906 | 1.601607 | 1.602512 | -91.712891 | 4.404547 | 3.320246 | 3.319385 | -91.052711 | 0.00184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.125391335757994, -3.9555085101e-06, -5.50982797798e-05], [-0.0001690075055159, 6.2562911880106515, -0.000847243200938], [-1.49875746515e-05, 0.0019607824544256, 6.256297307825554]], "pbc": [true, true, true], "a": 3.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1742141496322245,0.0,-0.00004831975169727879],[-0.00016360153705999016,6.348185548450887,-0.002849312295498357],[0.0,0.0,6.34820406]],"pbc":[true,true,true],"a":3.1742141500000005,"b":6.34818619,"c":6.34820406,"alpha":90.0257... | 3.681393 | 4.404547 | [
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0.49152477862... | 6 | 6 | 0.918231 | 2.19253 | 0.988945 | 2.31595 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251126-ae4dc8859dba464986c063802700a0df | Na2 Sr2 B2 S6 | Na4 Sr4 B4 S12 | Cmcm | 63 | null | 2026-01-16 11:02:34 | 1,064 | 2.035612 | 2.298753 | 2.354674 | 0.263141 | 0.055921 | 0.319062 | 0.319062 | -58.554461 | 0.003856 | 0.008004 | 0.009364 | -58.82283 | 0.032377 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.928494166460965, 0.0013199106893999, -0.0016768920116321], [-1.9595522777772787, 6.820031681193248, 0.0028454708519666], [-8.28597287628e-05, -0.0038561298113968, 9.97353948084784]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.974352489169738,0.0,-0.0016699240607194092],[-1.9847297869880107,7.144267306716772,0.0054965122616247725],[0.0,0.0,10.11025825]],"pbc":[true,true,true],"a":3.9743528399999994,"b":7.41483229,"c":10.11025825,"alpha":89.95752743... | 0.007075 | 0.009364 | [
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0.019537... | 6 | 6 | 0.21349 | -0.039638 | 0.212428 | -0.045667 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251116-cef012fcc954498c8a2ffbcac63adb3e | Ta2 Mo8 | Ta4 Mo16 | Cmmm | 65 | 0.000052 | 2026-01-16 10:13:41 | 1,064 | 6.280489 | 6.615058 | 7.013211 | 0.334569 | 0.398154 | 0.732723 | 0.732723 | -112.331093 | 2.080658 | 3.034335 | 3.521269 | -111.541634 | 0.005391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0982210253526086, -5.7223126866e-06, 0.4306171894357149], [-8.55156586117e-05, 4.464784391284959, 0.0004693675504163], [-0.0364694613433086, -0.0009914651457042, 11.24010364421752]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1636555672794313,0.0,0.4473576647447221],[-0.00013209881629592659,4.51879868342002,0.0008746570217224134],[0.0,0.0,11.41007344]],"pbc":[true,true,true],"a":3.19512839,"b":4.518798769999999,"c":11.41007344,"alpha":89.988909850... | 2.878754 | 3.521269 | [
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0.3727648081... | [
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0.390648721696... | 6 | 6 | 0.907937 | 3.19192 | 0.958303 | 3.295848 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251112-5376d50c28794036a19c358163c9b547 | Ta2 Mo10 | Ta4 Mo20 | Cmcm | 63 | 0.000029 | 2026-01-16 10:55:03 | 1,064 | 6.449308 | 5.862042 | 5.255692 | 0.587266 | 0.60635 | 1.193616 | 1.193616 | -134.151656 | 3.135949 | 3.430298 | 4.001699 | -133.258301 | 0.002879 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.13607741106748, 0.0006264888306588, 9.79416007223e-05], [-1.5678335571330457, 6.64377477305522, -0.0002783478622329], [-0.0001574826275769, 0.0001641336943687, 8.917254936075624]], "pbc": [true, true, true], "a": 3.13... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.189377276189061,0.0,0.00015591358880990262],[-1.5958186587245002,6.769390017461444,-0.00043845123455687937],[0.0,0.0,9.02948612]],"pbc":[true,true,true],"a":3.1893772800000004,"b":6.95494634,"c":9.02948612,"alpha":90.00361202... | 3.522649 | 4.001699 | [
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0.4086147775... | 6 | 6 | 0.839611 | 3.135636 | 0.921251 | 3.169834 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-fdd39b36b969447fac19c72b732b9229 | Ta2 Nb4 | Ta4 Nb8 | Cmmm | 65 | 0.000068 | 2026-01-16 10:19:37 | 1,064 | 4.223039 | 2.994984 | 3.874739 | 1.228055 | 0.879755 | 0.3483 | 1.228055 | -64.509895 | 0.72771 | 1.809125 | 0.94218 | -64.135086 | 0.006789 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2334427495363527, 0.000240382210902, -7.64029787773e-05], [0.0001851804081142, 4.4261947880157155, -1.4630971597762727], [-6.94010170559e-05, -0.0039948778517698, 7.299496659915699]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3186143497107783,0.0,-0.000043813569868306504],[-0.000159807555618727,4.454137686974683,-1.4856732661182517],[0.0,0.0,7.42466002]],"pbc":[true,true,true],"a":3.31861435,"b":4.695377259999999,"c":7.42466002,"alpha":108.4460703... | 1.159672 | 1.809125 | [
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cd-251023-4e501bf340ed44eda18688a055bbcb9f | Hf8 Sc2 | Hf16 Sc4 | Cmcm | 63 | 0.000087 | 2026-01-16 11:01:18 | 1,064 | 4.734534 | 4.163409 | 4.322196 | 0.571125 | 0.158787 | 0.412339 | 0.571125 | -92.025965 | 3.02035 | 5.048363 | 3.730292 | -91.746361 | 0.011653 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1435023717200914, 0.0002633680352432, -0.3624136755261554], [-0.0004406502959007, 4.984172816479092, -0.0002970828940034], [-0.0286705133055535, 0.0011090886623081, 13.913716882158818]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.162431562045203,0.0,-0.3599584635225253],[-0.0009187675052868981,5.1491527597142595,-0.0007053996320861679],[0.0,0.0,14.07081171]],"pbc":[true,true,true],"a":3.1828514699999997,"b":5.149152889999999,"c":14.07081171,"alpha":90... | 3.933002 | 5.048363 | [
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cd-251023-63e6f585291b44d6b0d81cb18915ee3b | K2 Zn1 O2 | K4 Zn2 O4 | Immm | 71 | 0.000028 | 2026-01-16 09:57:00 | 1,064 | 1.590946 | 1.598127 | 1.712401 | 0.007181 | 0.114274 | 0.121455 | 0.121455 | -19.681009 | 0.003049 | 0.00316 | 0.004175 | -19.98694 | 0.001351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.671061388218976, 0.002998791752302, -1.9162471991106225], [-0.7537070010623186, 4.516315914598156, -1.8279076405280175], [0.009183578454678, -0.0082510448668476, 6.63273821160424]], "pbc": [true, true, true], "a": 5.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.686347422241316,0.0,-1.9252411418386737],[-0.7537986482231753,4.516069954534402,-1.8236289889682789],[0.0,0.0,6.64139455]],"pbc":[true,true,true],"a":5.06639967,"b":4.92835905,"c":6.64139455,"alpha":111.71732093,"beta":112.33... | 0.003461 | 0.004175 | [
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... | 6 | 6 | 0.169359 | 0.309953 | 0.17035 | 0.301898 | crystal-diffusers | test_08-25_11-04/epoch=149-step=2400.ckpt |
cd-251121-ff2a36ae48584c7489b0e2b3f033527a | Cr2 Se2 Br2 | Cr2 Se2 Br2 | Pmmn | 59 | 0.000146 | 2026-01-16 13:49:02 | 1,064 | 3.527318 | 1.732844 | 3.095516 | 1.794474 | 1.362672 | 0.431802 | 1.794474 | -33.043118 | 0.21325 | 4.746446 | 0.234565 | -33.519711 | 0.056215 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6219518924381093, 0.0001924302355877, -0.0079125611955118], [0.0002005688308094, 4.996398158109569, -0.0216474480058727], [0.0110274063239892, 0.0297598077575583, 7.753134443006407]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6121876232224626,0.0,-0.01381729553346514],[-0.00007107385901536947,5.127002868351103,-0.04237719377281569],[0.0,0.0,8.4398366]],"pbc":[true,true,true],"a":3.61221405,"b":5.127177999999999,"c":8.4398366,"alpha":90.47356694000... | 1.73142 | 4.746446 | [
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0.0185621... | [
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0.026152... | 6 | 6 | 0.211314 | 0.24261 | 0.452558 | 0.253759 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-22c22b0f9b7041bfbdfe3060080c44e4 | Ta2 Nb6 | Ta2 Nb6 | Pmma | 51 | 0.000024 | 2026-01-16 14:51:50 | 1,064 | 4.655835 | 4.142147 | 2.087122 | 0.513689 | 2.055025 | 2.568714 | 2.568714 | -84.919085 | 0.563207 | 1.154764 | 4.03793 | -84.342926 | 0.002962 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2328596044330937, 0.0001489787121616, -0.0002229395376146], [-0.0002154601570229, 4.607832806424618, 0.0006084718824873], [0.0005351335921995, -0.001194922089236, 9.327964832485273]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3188523442421527,0.0,-0.00041348879697537686],[-0.00044044380156384676,4.693625232150468,0.0012147128854263823],[0.0,0.0,9.39000822]],"pbc":[true,true,true],"a":3.31885237,"b":4.69362541,"c":9.39000822,"alpha":89.98517182,"be... | 1.918633 | 4.03793 | [
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cd-251116-f538e5a24aa4483db9805516e31388fa | B2 Se6 | B2 Se6 | Pmma | 51 | -0.002767 | 2026-01-16 14:54:03 | 1,064 | 1.731301 | 3.229438 | 3.38728 | 1.498137 | 0.157841 | 1.655979 | 1.655979 | -34.639832 | 0.757696 | 0.350959 | 0.610298 | -34.925278 | 0.112121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.011733575892278, 0.0015683584752925, 0.9249284856085808], [0.0087301714398046, 5.510868778480833, 0.0143301296026665], [0.118704013342724, -0.0150651884210521, 10.287823711145636]], "pbc": [true, true, true], "a": 3.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.962050830389395,0.0,0.9174856249939254],[0.002802336545307259,6.408871213727261,0.023247451165115784],[0.0,0.0,10.58510574]],"pbc":[true,true,true],"a":3.100891,"b":6.40891399,"c":10.58510574,"alpha":89.79216701000001,"beta":... | 0.572984 | 0.757696 | [
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0.0034... | 1 | 1 | 1.235714 | 0.484277 | 1.464298 | 0.29386 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251201-b4eeac91da0a46509d5475f4b961ce08 | K4 Se6 | K4 Se6 | Pmmn | 59 | -0.001142 | 2026-01-16 13:24:30 | 1,064 | 2.883156 | 4.159264 | 1.987927 | 1.276108 | 2.171338 | 0.895229 | 2.171338 | -33.119248 | 0.058217 | 0.448865 | 0.068212 | -33.139687 | 0.028443 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.327693817950745, 0.0004744681218191, 0.0036364032720532], [0.0010286608657638, 7.539119920539583, 3.59074628238e-05], [-0.0055535078141046, 0.0031510249649305, 9.472297897005479]], "pbc": [true, true, true], "a": 4.32... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.767225137685316,0.0,0.006052633563415994],[0.00030831763347390805,7.408118920278858,-0.0024139809230901877],[0.0,0.0,9.23082347]],"pbc":[true,true,true],"a":4.76722898,"b":7.408119319999999,"c":9.23082347,"alpha":90.01867018,... | 0.191765 | 0.448865 | [
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0.0... | 1 | 1 | 2.48637 | 0.151691 | 2.271571 | 0.150873 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251207-eb20c402101b46b0aa7e392b2ff8fffc | Mo10 W2 | Mo10 W2 | Pmma | 51 | 0.000076 | 2026-01-16 14:48:53 | 1,064 | 7.112012 | 7.116886 | 3.837054 | 0.004874 | 3.279833 | 3.274958 | 3.279833 | -135.491425 | 1.381346 | 1.397416 | 2.027506 | -134.446381 | 0.001565 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.442313677161627, -6.06045291036e-05, 1.96822285655e-05], [-2.54935821015e-05, 4.443670274712669, 0.0001451929937129], [-8.67323946482e-05, 4.0087517502e-05, 9.277250184794362]], "pbc": [true, true, true], "a": 4.44231... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.486253519570755,0.0,0.000062059713779421],[0.0000354794297159462,4.4873951179769636,0.00012999053750073462],[0.0,0.0,9.51789038]],"pbc":[true,true,true],"a":4.486253520000001,"b":4.48739512,"c":9.51789038,"alpha":89.99834026,... | 1.602089 | 2.027506 | [
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0.48636262951... | 6 | 6 | 0.853792 | 2.188501 | 0.919602 | 2.316456 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=294-step=11505.ckpt |
cd-251023-7056c0c0c2d44896bff774eeb5002e7e | K8 Te4 | K8 Te4 | Pnma | 62 | -0.000148 | 2026-01-16 12:01:43 | 1,064 | 2.18641 | 2.196369 | 2.194556 | 0.009959 | 0.001813 | 0.008146 | 0.009959 | -33.091105 | 0.013698 | 0.015344 | 0.013192 | -33.616901 | 0.043025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.337849060532517, 0.0002229206023485, -0.0019745502739572], [0.0002030898246342, 8.725574154852387, 0.0021507072845126], [-0.0005183430743112, -0.0033688313853026, 10.582688823102957]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.003776538154703,0.0,-0.0017946821426942793],[-0.0001343120387244359,9.026795925169692,0.005227818918916979],[0.0,0.0,11.08843659]],"pbc":[true,true,true],"a":5.00377686,"b":9.026797439999998,"c":11.08843659,"alpha":89.9668174... | 0.014078 | 0.015344 | [
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cd-251023-fd4f0acef4534933846d86139cda68cb | K4 Se4 | K4 Se4 | Pmmn | 59 | -0.000058 | 2026-01-16 13:49:56 | 1,064 | 2.424212 | 1.913035 | 1.889136 | 0.511177 | 0.0239 | 0.535077 | 0.535077 | -25.773122 | 0.014335 | 0.014297 | 0.005743 | -25.947275 | 0.006314 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.005583592400151, 6.85798821823e-05, -0.0024639419993317], [-0.0003038385750187, 5.184042722840328, 0.0013716320443683], [0.001795350881296, -0.0027550198720047, 9.002620742674893]], "pbc": [true, true, true], "a": 6.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.0269053507859,0.0,-0.0036729819154017],[-0.00036373665121561277,5.164194245791697,0.0029653963451966893],[0.0,0.0,9.03838123]],"pbc":[true,true,true],"a":6.02690647,"b":5.1641951100000005,"c":9.03838123,"alpha":89.96709948,"b... | 0.011458 | 0.014335 | [
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0.0050... | 1 | 1 | 0.574358 | 0.12923 | 0.61876 | 0.130878 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-e33001f3df9c4d0faa1d37b5769fde50 | Sr4 As8 | Sr4 As8 | Pbcm | 57 | 0.000054 | 2026-01-16 14:16:08 | 1,064 | 5.8136 | 3.392824 | 4.368644 | 2.420776 | 0.975821 | 1.444955 | 2.420776 | -52.942214 | 1.932056 | 0.657078 | 1.340542 | -53.103474 | 0.023579 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9381754836487786, 8.04123156238e-05, -0.000142301321914], [1.49890059119e-05, 4.524032591903435, 0.0015986400677575], [2.0707243049e-06, -0.0067960202781557, 17.234836288828067]], "pbc": [true, true, true], "a": 3.938... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.008492847277098,0.0,-0.00014774797891425922],[-0.00007309110532585436,4.489660527274957,0.0034062373030617128],[0.0,0.0,17.71518061]],"pbc":[true,true,true],"a":4.00849285,"b":4.48966182,"c":17.71518061,"alpha":89.95653057,"b... | 1.309892 | 1.932056 | [
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0.105061... | 1 | 1 | 1.847114 | 0.942163 | 1.83313 | 0.994972 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-365a438077b141d08ffd80be5d495c30 | Ba2 W2 N4 | Ba2 W2 N4 | Pmma | 51 | 0.014622 | 2026-01-16 14:53:54 | 1,064 | 2.304586 | 3.395212 | 3.215463 | 1.090627 | 0.17975 | 0.910877 | 1.090627 | -67.746459 | 2.953611 | 3.244097 | 1.72392 | -67.870674 | 0.011414 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6726299795677315, -3.80174009477e-05, -0.0001793153531384], [-6.03755952906e-05, 6.061387631628742, -0.0121024900091452], [0.0004430579608416, 0.0048013368535735, 6.414999383407365]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6841578538309854,0.0,-0.00043911452203607257],[2.7704382847599924e-6,6.046155578159638,-0.01702217953198484],[0.0,0.0,6.5887246]],"pbc":[true,true,true],"a":3.6841578800000003,"b":6.046179539999999,"c":6.5887246,"alpha":90.16... | 2.640543 | 3.244097 | [
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0.13428... | 6 | 6 | 0.472698 | 2.611433 | 0.473312 | 2.601959 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251027-bf55628a224b4d7a90ae8507523b6cc4 | Nb2 Mo10 | Nb2 Mo10 | Pmmn | 59 | 0.000104 | 2026-01-16 13:23:13 | 1,064 | 5.201906 | 5.205215 | 3.00086 | 0.00331 | 2.204355 | 2.201046 | 2.204355 | -130.474423 | 3.858759 | 1.90312 | 5.270556 | -129.380325 | 0.002831 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.131965802814116, -9.46118231148e-05, 2.0371288494e-06], [0.0001014963823526, 6.300029476014616, -2.4077327017e-05], [-3.47899640796e-05, 2.9086436189e-05, 9.456197119815949]], "pbc": [true, true, true], "a": 3.1319658... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1896367899698648,0.0,0.000013865086498039537],[0.0002973189874535585,6.388183052930696,-0.000043834191476780816],[0.0,0.0,9.57982457]],"pbc":[true,true,true],"a":3.1896367899999998,"b":6.38818306,"c":9.57982457,"alpha":90.000... | 3.677478 | 5.270556 | [
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0.390210906392... | 6 | 6 | 0.692864 | 2.981431 | 0.836012 | 3.01066 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=529-step=10070.ckpt |
cd-251120-3ce32ffa3761400b86b640c74866b52d | La8 As2 Se6 | La8 As2 Se6 | Pmmn | 59 | 0.000182 | 2026-01-16 13:25:27 | 1,064 | 3.022408 | 2.997891 | 0.6937 | 0.024518 | 2.304191 | 2.328709 | 2.328709 | -100.077785 | 0.355743 | 0.350496 | 3.454087 | -100.446136 | 0.004875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.27098318904189, -0.0003054837356043, -1.01585911075e-05], [-0.0003492362696371, 6.066707931190252, 0.0032943452771522], [-0.0001740487512888, -0.0022775471501036, 17.265407592002422]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.337606239873806,0.0,0.00003308709338252818],[0.0000841889121408829,6.1267159735778725,0.004105948001636484],[0.0,0.0,17.3370003]],"pbc":[true,true,true],"a":4.3376062399999995,"b":6.12671735,"c":17.3370003,"alpha":89.96160203... | 1.386776 | 3.454087 | [
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0.06144403... | 6 | 6 | 1.80783 | 1.36905 | 1.872811 | 1.484198 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-87a6527d88e04e69b40900e7d50b1cd6 | Mo4 W4 | Mo4 W4 | Pmma | 51 | 0.000097 | 2026-01-16 14:31:36 | 1,064 | 5.288701 | 2.609749 | 2.55409 | 2.678952 | 0.055659 | 2.734611 | 2.734611 | -95.857088 | 4.478075 | 3.329668 | 3.537072 | -95.278366 | 0.001881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.12947654358396, -6.86089046171e-05, -1.05485474045e-05], [0.000160117092404, 6.263685059983649, -0.0004009535431884], [1.73770116064e-05, 0.0003987790775363, 6.267542798783853]], "pbc": [true, true, true], "a": 3.1294... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1800517399401746,0.0,-0.00001950630907749418],[0.0003022627905003034,6.360866341078961,-0.0008113044520712638],[0.0,0.0,6.36033131]],"pbc":[true,true,true],"a":3.18005174,"b":6.3608664,"c":6.36033131,"alpha":90.00730786,"beta... | 3.781605 | 4.478075 | [
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0.507500827095... | 6 | 6 | 1.032694 | 2.301447 | 1.093585 | 2.440586 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-d5e74ae11ff4437292ab3ce9166f9600 | Na4 Sr4 P4 | Na4 Sr4 P4 | Pnma | 62 | 0.000042 | 2026-01-16 12:29:53 | 1,064 | 3.283841 | 3.110738 | 3.164494 | 0.173103 | 0.053756 | 0.119347 | 0.173103 | -43.029788 | 0.087245 | 0.051901 | 0.042708 | -43.151085 | 0.009673 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.466734090963995, 0.0010519946155246, 7.72243559958e-05], [-0.0024817855144007, 7.596706801679588, 0.0004643628360567], [-0.0002770911346239, -0.0003862474637266, 8.807044463008522]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.507599494636873,0.0,0.00021988557140851354],[-0.004302407134865381,7.653487338628641,0.0008024986687291684],[0.0,0.0,8.95224669]],"pbc":[true,true,true],"a":4.5075995,"b":7.653488589999999,"c":8.95224669,"alpha":89.99399231,"... | 0.060618 | 0.087245 | [
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0.0610685... | 6 | 6 | 0.128957 | 0.064029 | 0.116286 | 0.038316 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-e6edafa20d7b4f7ca70e98163ed3ddc4 | K4 Ge4 | K4 Ge4 | Pnma | 62 | 0.005255 | 2026-01-16 12:44:03 | 1,064 | 4.098904 | 2.549918 | 2.600605 | 1.548985 | 0.050686 | 1.498299 | 1.548985 | -23.167959 | 0.410378 | 0.898323 | 0.570829 | -23.872761 | 0.02334 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.064230882427262, -0.0077571040802809, 0.0010908533544564], [0.0149487419820091, 6.825964430529674, -0.0002813022459621], [-0.0008116943598192, -0.0016305641720552, 9.662679470593131]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1381148424171394,0.0,0.0014314512508299343],[0.028609238542494347,6.775385993552949,0.0008640915140141605],[0.0,0.0,9.69164853]],"pbc":[true,true,true],"a":4.13811509,"b":6.7754464500000005,"c":9.69164853,"alpha":89.992692910... | 0.62651 | 0.898323 | [
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0.00848... | 6 | 6 | 2.20312 | 0.947932 | 2.142594 | 0.929245 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251201-5dfc79adc72248b39337453903236814 | Na4 S4 | Na4 S4 | Pmmn | 59 | 0.000049 | 2026-01-16 13:42:22 | 1,064 | 1.894789 | 2.434106 | 1.888469 | 0.539318 | 0.545638 | 0.00632 | 0.545638 | -28.497946 | 0.004961 | 0.008607 | 0.003733 | -28.43055 | 0.011328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3394639379824875, -7.84775490947e-05, -0.0035406883060743], [4.78396154138e-05, 5.291842342723435, -0.0010212638163525], [0.0037608103915566, -6.54585351925e-05, 7.5452745040083276]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.399753430539439,0.0,-0.005789765872133634],[0.00016984317390996207,5.459747930092943,-0.0009761624063602737],[0.0,0.0,7.66135711]],"pbc":[true,true,true],"a":4.3997572400000005,"b":5.45974802,"c":7.66135711,"alpha":90.0102440... | 0.005767 | 0.008607 | [
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-0.0... | 6 | 6 | 0.173266 | 0.063187 | 0.18279 | 0.049734 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-4d685641a37e417aa0a0d3e416f90021 | K8 Sb8 | K4 Sb4 | Cmcm | 63 | -0.000035 | 2026-01-16 14:29:07 | 1,064 | 2.182835 | 2.245971 | 2.818021 | 0.063136 | 0.57205 | 0.635186 | 0.635186 | -48.092491 | 0.432053 | 0.527812 | 0.405391 | -48.522179 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.172705001751114, -0.0452053033757081, -0.0007874709107933], [-1.3439233401291033, 7.046758633961132, 0.0256964082763196], [-0.008431869460052, -0.0301905663216905, 12.368275163850173]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.0684859799241115,0.0,0.004270570024730524],[-1.2805762921391077,6.950956602367298,0.04368513028240182],[0.0,0.0,13.00419728]],"pbc":[true,true,true],"a":7.068487270000001,"b":7.06806775,"c":13.00419728,"alpha":89.645873579999... | 0.455085 | 0.527812 | [
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-0.02191... | 1 | 1 | 0.821642 | 0.448627 | 0.752841 | 0.432548 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-f7274c8f3b9b4a2c9ccec8ddb58f9687 | Rb8 Se8 | Rb4 Se4 | Pnnm | 58 | -0.000008 | 2026-01-16 14:29:03 | 1,064 | 2.074702 | 2.060729 | 2.25755 | 0.013973 | 0.196821 | 0.182848 | 0.196821 | -49.725653 | 0.102906 | 0.114911 | 0.020775 | -50.791088 | 0.05512 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.12343580057117, -0.0071642341471753, -0.0081296105445361], [0.5867479971970289, 7.0987556679915285, -0.0064845939827625], [0.0103749119131473, 0.0106328180994661, 12.041071255721475]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.006014122259206,0.0,-0.015014064646446274],[0.5840951191626014,6.984638129773008,-0.013975991830184315],[0.0,0.0,12.60423047]],"pbc":[true,true,true],"a":7.00603021,"b":7.00903219,"c":12.60423047,"alpha":90.11424771,"beta":90... | 0.079531 | 0.114911 | [
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cd-251201-958dc167d0034d078157677a8713092a | La8 As6 S2 | La8 As6 S2 | Pmmn | 59 | 0.000103 | 2026-01-16 13:29:02 | 1,064 | 3.42657 | 3.688176 | 2.677008 | 0.261606 | 1.011168 | 0.749562 | 1.011168 | -103.238151 | 0.307377 | 0.230087 | 0.892396 | -103.639778 | 0.002242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.295585937062381, 0.0001158685522221, -0.0001012128098216], [0.0001978111907588, 6.063854087624111, 0.0007338183005036], [0.0003145119456124, -0.001439575897879, 17.13864579436571]], "pbc": [true, true, true], "a": 4.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3332442561925895,0.0,-0.00018165042541098793],[0.00003446923737507148,6.12323762129113,0.0012550067273807536],[0.0,0.0,17.30170458]],"pbc":[true,true,true],"a":4.33324426,"b":6.12323775,"c":17.30170458,"alpha":89.98825677,"be... | 0.47662 | 0.892396 | [
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0.061034... | 6 | 6 | 0.5718 | 0.546875 | 0.7068 | 0.592341 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-005187baf02144569874dbd83d889bdc | Ta1 Nb7 | Ta1 Nb7 | Pmmm | 47 | 0.000036 | 2026-01-16 15:29:33 | 1,064 | 4.806367 | 4.247335 | 1.960261 | 0.559032 | 2.287074 | 2.846106 | 2.846106 | -83.285101 | 0.730521 | 1.173265 | 4.628415 | -82.583817 | 0.003289 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2403015897439533, 7.8861653116e-05, -7.05631044332e-05], [-0.000153682504977, 4.595778200041183, -0.0004868756388054], [-0.0006551948740067, 0.001176537894895, 9.334733323127324]], "pbc": [true, true, true], "a": 3.24... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.318178846037507,0.0,0.00016216202120552435],[-0.00027307705545920075,4.695718827783804,-0.0010803374957438097],[0.0,0.0,9.38624871]],"pbc":[true,true,true],"a":3.31817885,"b":4.695718960000001,"c":9.38624871,"alpha":90.013181... | 2.1774 | 4.628415 | [
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-0.0339269080... | 6 | 6 | 0.965699 | 2.853713 | 0.998431 | 2.804456 | crystal-diffusers | test_08-25_11-04/epoch=209-step=3360.ckpt |
cd-251027-d8a0f3b2be744c47b35640b665d1ffd0 | Mo7 W1 | Mo7 W1 | Pmmm | 47 | 0.000053 | 2026-01-16 16:14:07 | 1,064 | 5.681248 | 7.75675 | 3.832901 | 2.075502 | 3.923849 | 1.848347 | 3.923849 | -89.660957 | 3.234236 | 1.207464 | 2.958738 | -88.924011 | 0.001149 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.127223473991506, -1.5598884778e-05, 1.84690953581e-05], [-6.9077033378e-06, 4.42661529487155, 4.71186224749e-05], [0.0001155781768511, -4.36477075472e-05, 8.814071667498279]], "pbc": [true, true, true], "a": 3.1272234... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.171947089917332,0.0,-0.000022900598340953174],[0.00001529556717006223,4.486241559425489,0.00007014868891901155],[0.0,0.0,8.9705241]],"pbc":[true,true,true],"a":3.17194709,"b":4.48624156,"c":8.9705241,"alpha":89.9991041,"beta"... | 2.466813 | 3.234236 | [
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0.454774830... | [
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0.48358382188... | 6 | 6 | 0.818717 | 2.185632 | 0.877703 | 2.318784 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=299-step=5700.ckpt |
cd-251023-c44c66eef9ff4b24a1a75954eee910d2 | K8 Cd2 Hg2 Te8 | K8 Cd2 Hg2 Te8 | Pccm | 49 | -0.000001 | 2026-01-16 15:57:11 | 1,064 | 2.577992 | 2.752743 | 2.602735 | 0.174751 | 0.150009 | 0.024742 | 0.174751 | -51.549687 | 0.029073 | 0.031569 | 0.030468 | -52.671173 | 0.015413 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.52451347589187, -0.0049452834578409, 0.0050314564728456], [0.0030707986991713, 7.319574545921714, 0.0015244723494276], [-0.011021104641722, 0.0025128210133276, 14.114341952441285]], "pbc": [true, true, true], "a": 7.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.5924997081650245,0.0,0.011029948940157231],[0.007985689019433412,7.3182481591898325,0.00023616067233942674],[0.0,0.0,14.35761588]],"pbc":[true,true,true],"a":7.59250772,"b":7.31825252,"c":14.35761588,"alpha":89.99815106,"beta... | 0.03037 | 0.031569 | [
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0.01048... | 1 | 1 | 0.294228 | 0.197831 | 0.324483 | 0.197599 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-18d87bafba5e49d0a6dcf0ea2da3f0c2 | Hf6 N1 | Hf6 N1 | Pmmm | 47 | -0.000626 | 2026-01-16 16:12:03 | 1,064 | 3.620409 | 2.819887 | 4.845006 | 0.800522 | 2.025119 | 1.224597 | 2.025119 | -71.481241 | 4.189196 | 4.405674 | 3.69659 | -71.596962 | 0.006588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1677733637904604, -0.000158774938343, -0.005348244822261], [-0.0003012690082736, 4.459824623571924, -0.0001480570094802], [0.0048739232641516, 0.0005745487386363, 9.395956836494566]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.211933790937248,0.0,-0.007141396983271761],[-0.0000797819010211361,4.467773859501093,-0.0004204804607472587],[0.0,0.0,9.59626942]],"pbc":[true,true,true],"a":3.21194173,"b":4.467773880000001,"c":9.59626942,"alpha":90.00539234... | 4.097153 | 4.405674 | [
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0.06526214... | 6 | 6 | 0.343657 | 3.972698 | 0.337342 | 3.930095 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251116-2d79db76eada47f0bd75c552b453277a | Hf6 C5 O1 | Hf6 C5 O1 | Pmmm | 47 | 0.001349 | 2026-01-16 15:50:29 | 1,064 | 3.305884 | 2.531135 | 4.244019 | 0.774749 | 1.712883 | 0.938134 | 1.712883 | -126.088183 | 1.161323 | 1.158294 | 4.279941 | -125.989243 | 0.003244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.262719299388692, 6.22602341376e-05, 0.0002975100964907], [7.46725323508e-05, 4.593762972106789, -0.0001519540363178], [-0.0011109800169095, -0.0006292364852646, 9.79498977935924]], "pbc": [true, true, true], "a": 3.26... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.284717791318448,0.0,0.0006717135089823391],[-0.000012976196814326964,4.6202858277186,0.00014461350311410678],[0.0,0.0,9.88384923]],"pbc":[true,true,true],"a":3.2847178600000007,"b":4.620285830000001,"c":9.88384923,"alpha":89.... | 2.199853 | 4.279941 | [
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0.28541... | 6 | 6 | 1.121975 | 1.969191 | 1.218145 | 1.974635 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-3e8a5e4059d24f6b9ade38da5dda4fe3 | Ta3 Mo9 | Ta3 Mo9 | Pmmm | 47 | 0.000064 | 2026-01-16 15:47:02 | 1,064 | 5.727088 | 5.093727 | 2.803048 | 0.633361 | 2.290678 | 2.924039 | 2.924039 | -135.493983 | 4.280553 | 3.196491 | 9.019555 | -134.727982 | 0.002514 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1429226109635864, 1.11836067543e-05, 1.75672802293e-05], [3.87665863828e-05, 6.315597623520544, -6.10320324155e-05], [9.2258242113e-06, -0.0001161109066055, 9.467648176474874]], "pbc": [true, true, true], "a": 3.14292... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.202107269966634,0.0,0.000014617886075692248],[0.000017147071298395512,6.407899469955672,0.000016555518865221804],[0.0,0.0,9.60058344]],"pbc":[true,true,true],"a":3.2021072700000004,"b":6.407899470000001,"c":9.60058344,"alpha"... | 5.498866 | 9.019555 | [
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0.368666880307... | 6 | 6 | 1.003397 | 3.194824 | 1.067862 | 3.328011 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251105-f330e10d023c4334b395e802fbc6d014 | Ta8 Mo3 W1 | Ta8 Mo3 W1 | Pmmm | 47 | 0.000002 | 2026-01-16 15:22:30 | 1,064 | 4.564657 | 3.723107 | 4.226746 | 0.84155 | 0.503639 | 0.337911 | 0.84155 | -142.192053 | 0.956972 | 1.730933 | 4.720782 | -141.855743 | 0.00365 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.225070614450358, 3.76384888821e-05, 7.3611787798e-06], [0.0001196896411312, 6.397906776174653, -0.0012782738633555], [8.3777530077e-05, -0.0018666429548319, 9.66419964320427]], "pbc": [true, true, true], "a": 3.225070... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.256023799934833,0.0,-0.00002060027173899],[0.00004756489477857259,6.516075869679733,-0.00004371892497598523],[0.0,0.0,9.86055241]],"pbc":[true,true,true],"a":3.2560238,"b":6.51607587,"c":9.86055241,"alpha":90.00038442,"beta":... | 2.469563 | 4.720782 | [
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0.18171656099... | 6 | 6 | 0.398122 | 2.707117 | 0.391606 | 2.708398 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251126-d45de6db1e734addbc7e23a0710d1c77 | Tl4 Se6 | Tl4 Se6 | P2_1/m | 11 | -0.00017 | 2026-01-16 14:55:40 | 1,064 | 2.81506 | 3.86016 | 3.012881 | 1.0451 | 0.847279 | 0.197821 | 1.0451 | -31.928696 | 0.581089 | 1.16582 | 0.617134 | -32.475204 | 0.012566 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630164775127763, -0.0010325819245166, 0.0295677882896495], [-0.0022096179325991, 7.435010064871447, -0.0267903666642377], [0.0350132318907154, -0.0280140374899301, 9.548726311670956]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.261091381029694,0.0,0.01552415385684959],[-0.0004890888696234326,7.444280138671124,-0.006655627790405518],[0.0,0.0,10.07947214]],"pbc":[true,true,true],"a":4.26111966,"b":7.444283129999999,"c":10.07947214,"alpha":90.05122581,... | 0.788014 | 1.16582 | [
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cd-251023-62f406ce9d534aaf87083c33c145546a | Rb6 Sn2 Sb4 | Rb6 Sn2 Sb4 | Pccm | 49 | 0.001342 | 2026-01-16 15:45:14 | 1,064 | 3.387576 | 3.547927 | 3.269276 | 0.160351 | 0.278651 | 0.1183 | 0.278651 | -33.921919 | 1.151162 | 0.640458 | 0.795467 | -34.611053 | 0.035038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.374839462573306, -0.00274707844876, -0.0160198579232712], [0.0037928280756462, 7.593584546356117, -0.0122902098822784], [0.010128515314493, 0.0169420824046369, 8.352939544135129]], "pbc": [true, true, true], "a": 8.37... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.944212166507215,0.0,-0.026223939247603415],[0.006662810954461405,7.689977441012238,-0.027497649767072932],[0.0,0.0,8.22843391]],"pbc":[true,true,true],"a":8.94425061,"b":7.69002949,"c":8.22843391,"alpha":90.20487602000001,"be... | 0.862362 | 1.151162 | [
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cd-251124-aef08b670ea24411b8f62abc4d0e9c46 | Rb4 Sn2 Hg2 Te8 | Rb4 Sn2 Hg2 Te8 | Pnnn | 48 | -0.000532 | 2026-01-16 15:34:54 | 1,064 | 3.181372 | 2.901087 | 3.239438 | 0.280285 | 0.338351 | 0.058067 | 0.338351 | -45.050763 | 0.095006 | 0.154942 | 0.696247 | -46.920708 | 0.01808 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.297389398674403, 0.0066944219131132, -0.0012449597438782], [-0.0037127722593613, 6.214528190035767, 0.0050455191160202], [-0.0134777029403693, -0.0196668990976432, 14.78933055622003]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.18482391412737,0.0,0.005448473770000443],[-0.009487118564611298,6.551424517570584,0.013689929728600756],[0.0,0.0,14.66371731]],"pbc":[true,true,true],"a":7.18482598,"b":6.55144569,"c":14.66371731,"alpha":89.8802744,"beta":89.... | 0.315398 | 0.696247 | [
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cd-251027-c9481eac834949748c4397c82cbd5d65 | Mo1 W11 | Mo1 W11 | Pmmm | 47 | 0.000009 | 2026-01-16 16:17:45 | 1,064 | 2.33649 | 1.932948 | 1.581761 | 0.403542 | 0.351187 | 0.754729 | 0.754729 | -154.06131 | 5.59337 | 4.575007 | 6.572676 | -153.374344 | 0.00189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1357433092163856, 4.9692486582e-06, 2.20380957205e-05], [1.60895179363e-05, 6.291313034946904, 0.000857341792488], [-3.18873545937e-05, 0.0008004455455018, 9.439140793355737]], "pbc": [true, true, true], "a": 3.135743... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.189483099828291,0.0,0.00003309569052931018],[6.255098253958925e-6,6.379397301548649,0.0003283137570257346],[0.0,0.0,9.56941366]],"pbc":[true,true,true],"a":3.1894831,"b":6.379397310000001,"c":9.56941366,"alpha":89.99705129,"b... | 5.580351 | 6.572676 | [
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0.52772310552244... | 6 | 6 | 1.137963 | 2.515361 | 1.176597 | 2.695534 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=149-step=2850.ckpt |
cd-251023-e58497d593474f73856d7dc723ad419f | Rb11 Bi4 | Rb11 Bi4 | Pmmm | 47 | 0.00019 | 2026-01-16 15:48:13 | 1,064 | 2.640971 | 2.89681 | 2.52721 | 0.255839 | 0.3696 | 0.113761 | 0.3696 | -30.303952 | 0.438551 | 0.618715 | 0.710487 | -30.895651 | 0.012326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.286122021981144, 0.0002889000031511, -0.003204374434457], [-0.0012811565955551, 9.258308281502128, -0.0017340376214761], [0.0328027894768854, 0.0015076083492219, 12.57408404042895]], "pbc": [true, true, true], "a": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.376214185662745,0.0,-0.01978454647935037],[-0.0017325315937571663,9.164517722654653,-0.002819059889691466],[0.0,0.0,12.72589658]],"pbc":[true,true,true],"a":6.37624488,"b":9.164518319999999,"c":12.72589658,"alpha":90.01762452... | 0.589251 | 0.710487 | [
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-0.109323... | 6 | 6 | 0.455311 | 0.737293 | 0.432077 | 0.719382 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251207-737f35f3c21543e7af469af8919e83b0 | Hf4 C3 N1 | Hf4 C3 N1 | Pmmm | 47 | 0.000157 | 2026-01-16 15:40:36 | 1,064 | 3.059942 | 3.634871 | 2.137893 | 0.574929 | 1.496978 | 0.922049 | 1.496978 | -85.533995 | 1.217474 | 0.22822 | 1.017146 | -85.47364 | 0.001496 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2515744115024665, -0.0005134851810191, -9.83158901076e-05], [3.56629984597e-05, 4.579164505447426, 2.41014382312e-05], [9.8806467326e-06, -7.62560506033e-05, 6.508637105651636]], "pbc": [true, true, true], "a": 3.2515... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2707627483533375,0.0,-0.00010378672037774975],[0.000761668644780794,4.622061416579025,0.00007830816785747146],[0.0,0.0,6.54278156]],"pbc":[true,true,true],"a":3.27076275,"b":4.622061480000001,"c":6.54278156,"alpha":89.9990292... | 0.820947 | 1.217474 | [
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0.28... | 6 | 6 | 0.898298 | 1.701957 | 1.002425 | 1.807674 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=434-step=16965.ckpt |
cd-251023-57ab8f8d388947c2842949ee269f1a14 | Rb8 Te8 | Rb4 Te4 | Pnnm | 58 | -0.001231 | 2026-01-16 14:59:07 | 1,064 | 2.248348 | 2.218667 | 2.63505 | 0.029682 | 0.416383 | 0.386701 | 0.416383 | -45.281219 | 0.16392 | 0.155183 | 0.101915 | -46.630035 | 0.086103 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.484678207072097, 0.1224239514405054, 0.0180303181783771], [-0.5502439850889954, 7.463069902173113, 0.0201559390144031], [0.0021093892271409, -0.0079465155225488, 13.111363786104283]], "pbc": [true, true, true], "a": 7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.420368045839002,0.0,0.017260235473718685],[-0.6666800270790445,7.391342844148319,0.02549504667807961],[0.0,0.0,13.42376702]],"pbc":[true,true,true],"a":7.42038812,"b":7.421392140000001,"c":13.42376702,"alpha":89.80316881,"bet... | 0.140339 | 0.16392 | [
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-0.0... | 1 | 1 | 0.630722 | 0.192441 | 0.601382 | 0.197111 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251109-1dda1fdeecea400a878dc149423d9aa7 | La8 As1 Se7 | La8 As1 Se7 | Pmmm | 47 | 0.000198 | 2026-01-16 17:14:18 | 1,064 | 2.92213 | 3.00752 | 0.684718 | 0.085391 | 2.322802 | 2.237412 | 2.322802 | -99.460287 | 0.320845 | 0.327379 | 4.818261 | -99.872269 | 0.003116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.277524672634963, 3.53999167643e-05, -0.0001361021148711], [7.65601568992e-05, 6.064744384763345, -0.0017790355416142], [0.000237206293774, -0.0004920790222262, 17.165566967611436]], "pbc": [true, true, true], "a": 4.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.327784495510876,0.0,-0.0001971190455592334],[0.000026886465042174348,6.116908565995067,-0.0016178301466708539],[0.0,0.0,17.303385]],"pbc":[true,true,true],"a":4.3277845,"b":6.116908780000001,"c":17.303385,"alpha":90.01515387,... | 1.822162 | 4.818261 | [
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0.0616684... | 6 | 6 | 1.680291 | 1.476833 | 1.760918 | 1.586885 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251112-995bf87089ca4c60899a89ed4af1cd0c | La8 As5 Se2 S1 | La8 As5 Se2 S1 | Pmmm | 47 | 0.000224 | 2026-01-16 16:39:02 | 1,064 | 3.179523 | 3.398334 | 0.851377 | 0.218811 | 2.546957 | 2.328146 | 2.546957 | -102.205673 | 0.179351 | 0.127165 | 2.360412 | -102.590546 | 0.003385 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3099543983029, 0.0001376877902825, 0.0001280545504146], [0.0001196388060707, 6.075030879194444, -0.0011175741856939], [-6.50779946789e-05, 0.0022877483070539, 17.14758582087858]], "pbc": [true, true, true], "a": 4.309... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.342883947529616,0.0,0.00014648269815596357],[-0.00007530303286901044,6.1320529994628155,-0.001950074484684685],[0.0,0.0,17.35674513]],"pbc":[true,true,true],"a":4.34288395,"b":6.13205331,"c":17.35674513,"alpha":90.01822081999... | 0.888976 | 2.360412 | [
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0.0617016... | 6 | 6 | 2.068947 | 0.721307 | 2.186294 | 0.803076 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-35c6051d013e4dd385c336af4ef65674 | Sr2 Sn1 S4 | Sr4 Sn2 S8 | Amm2 | 38 | 0.00009 | 2026-01-16 17:19:46 | 1,064 | 2.448541 | 2.576609 | 2.603811 | 0.128067 | 0.027202 | 0.155269 | 0.155269 | -33.267996 | 0.059627 | 0.068656 | 0.074372 | -33.622925 | 0.007668 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.008116929190228, 0.0005478989520369, -0.0010321824260081], [-0.0013626003804861, 6.883567028904293, -1.6119896619498117], [0.0003454637859461, -0.0136169558690082, 7.070834244566328]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.051173392282559,0.0,-0.0012332687633197135],[-0.0022453698414679987,6.930503631290433,-1.608232460158695],[0.0,0.0,7.1128331]],"pbc":[true,true,true],"a":4.05117358,"b":7.1146537,"c":7.1128331,"alpha":103.06434019,"beta":90.0... | 0.067552 | 0.074372 | [
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0.08150... | 6 | 6 | 0.109034 | -0.021883 | 0.121837 | -0.019528 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-f99cec1b34df43f5bfab459242b67a8a | K2 Rb2 C2 N4 | K2 Rb2 C2 N4 | Pmn2_1 | 31 | null | 2026-01-16 22:25:22 | 1,064 | 1.54619 | 1.819949 | 1.736494 | 0.273759 | 0.083455 | 0.190304 | 0.273759 | -60.248069 | 0.001714 | 0.003764 | 0.003167 | -60.485359 | 0.016046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.011185498998225, -0.0019469349325709, 0.0044438941550864], [-0.0037073442236394, 5.990035026010702, 0.0064510669899264], [-0.0004131251413697, -0.0071955994729509, 7.939755927465785]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.050447327534881,0.0,0.004812063375322791],[-0.001445494248601943,5.92420065521423,0.011923189265886234],[0.0,0.0,8.11121943]],"pbc":[true,true,true],"a":5.050449620000001,"b":5.92421283,"c":8.11121943,"alpha":89.8846852900000... | 0.002882 | 0.003764 | [
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0.... | 6 | 6 | 0.424826 | 0.176391 | 0.41695 | 0.176861 | crystal-diffusers | test_08-25_11-04/epoch=264-step=4240.ckpt |
cd-251201-a14da117fbd04b9b87a8aa9e9782c4b1 | W2 Se4 | W2 Se4 | P-6m2 | 187 | 0.000015 | 2026-01-16 20:03:14 | 1,064 | 4.36027 | 4.361713 | 3.39209 | 0.001443 | 0.969623 | 0.96818 | 0.969623 | -43.23047 | 0.092506 | 0.092418 | 0.021845 | -43.236771 | 0.073419 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2885677853777517, -0.0003789790372356, -0.0048025126370435], [-1.6429702441245118, 2.8488540113264484, 0.0064736394671014], [0.0092857848783491, -0.0184143495940649, 13.014054090409772]], "pbc": [true, true, true], "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.324493835662604,0.0,-0.008542151630779109],[-1.660582430438197,2.878999473059391,0.01171928176307989],[0.0,0.0,15.13772499]],"pbc":[true,true,true],"a":3.32450481,"b":3.3235988499999998,"c":15.13772499,"alpha":89.797969970000... | 0.068923 | 0.092506 | [
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0.24027... | 6 | 6 | 0.774883 | 0.102011 | 0.811785 | 0.094359 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251124-86b0a25c249d4bd089f863b9bed5cce2 | La8 As6 S2 | La4 As3 S1 | Pmmm | 47 | 0.000096 | 2026-01-16 16:29:46 | 1,064 | 3.407969 | 3.650116 | 3.110135 | 0.242147 | 0.53998 | 0.297833 | 0.53998 | -103.234261 | 0.266742 | 0.155064 | 0.821427 | -103.641426 | 0.001479 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.296255107018357, 3.14046938002e-05, -7.07742335098e-05], [4.93615515699e-05, 6.062465720914709, -0.0002952171549721], [0.0005221950908268, 0.0004076898453431, 17.14894313893356]], "pbc": [true, true, true], "a": 4.296... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.332981795220445,0.0,-0.0002035176773205454],[5.092478085454313e-6,6.122699033932018,-0.0004435458154086391],[0.0,0.0,17.31231463]],"pbc":[true,true,true],"a":4.3329818,"b":6.12269905,"c":17.31231463,"alpha":90.00415067,"beta"... | 0.414411 | 0.821427 | [
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0.06088752... | 6 | 6 | 0.556086 | 0.542684 | 0.686607 | 0.586734 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-08ab4b85f0974655a3e474b18e2d2409 | Rb2 La1 As2 P3 | Rb4 La2 As4 P6 | Amm2 | 38 | null | 2026-01-16 18:43:43 | 1,064 | 3.155349 | 2.800939 | 2.822581 | 0.35441 | 0.021642 | 0.332768 | 0.35441 | -37.485089 | 0.408814 | 0.041968 | 0.035553 | -37.7733 | 0.02714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.722638569404018, -1.25830729382e-05, 0.0043900150415207], [-0.0004983588081524, 6.471371636651603, -3.850265246430565], [-0.0045271714943905, 0.1993717912405432, 7.720747414902285]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.776392397524888,0.0,0.007256687868594077],[-0.002629569901457551,6.8551563997345,-4.076002546604864],[0.0,0.0,7.81842795]],"pbc":[true,true,true],"a":4.77639791,"b":7.975397979999999,"c":7.81842795,"alpha":120.73526111999999,... | 0.162111 | 0.408814 | [
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0.0369516... | 6 | 6 | 0.399215 | 0.370154 | 0.3916 | 0.352449 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251116-5556061b376e476988aef778e90e3022 | Ta2 Nb8 N10 | Ta2 Nb8 N10 | Pmn2_1 | 31 | -0.000046 | 2026-01-16 23:09:07 | 1,064 | 4.57203 | 5.037801 | 3.230779 | 0.465772 | 1.807022 | 1.34125 | 1.807022 | -212.165101 | 1.784897 | 1.741017 | 1.644851 | -209.388794 | 0.003602 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.942407383153421, 1.1161942616e-06, 1.8377256136e-05], [5.10443786132e-05, 5.089166821792331, -1.87004282041e-05], [-6.89765369268e-05, 0.0001101627779518, 14.367342079045331]], "pbc": [true, true, true], "a": 2.942407... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9727281298189,0.0,0.000032813449690184815],[0.000044933718128569284,5.148642209474369,-0.00005825403395784919],[0.0,0.0,14.48787986]],"pbc":[true,true,true],"a":2.97272813,"b":5.14864221,"c":14.48787986,"alpha":90.00064827,"b... | 1.723588 | 1.784897 | [
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0.1176300... | 6 | 6 | 1.075589 | 1.712199 | 1.509817 | 1.813176 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251109-f979d6ac4e9d4f81aae8a9de32b50819 | La8 As5 Se1 S2 | La8 As5 Se1 S2 | Pmmm | 47 | 0.000127 | 2026-01-16 16:34:59 | 1,064 | 2.97952 | 3.252957 | 1.137565 | 0.273437 | 2.115392 | 1.841955 | 2.115392 | -103.073055 | 0.201593 | 0.121766 | 1.768207 | -103.486008 | 0.00404 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.293967544257203, -0.0002117835254493, 0.0001090642615639], [-0.0003284989655229, 6.049226016662056, 0.0001119103986197], [-0.0004784511614477, 0.000494801423626, 17.07284366209233]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3239082537912745,0.0,0.00023171516269278723],[-0.00002967714678051732,6.106836129596296,-0.00006363941196745054],[0.0,0.0,17.27899505]],"pbc":[true,true,true],"a":4.32390826,"b":6.10683613,"c":17.27899505,"alpha":90.00059708,... | 0.697189 | 1.768207 | [
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0.0609271... | 6 | 6 | 2.002794 | 0.658855 | 2.110651 | 0.717075 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-22815222a26348de828323b0fce65758 | La8 As6 Se1 S1 | La8 As6 Se1 S1 | Pmmm | 47 | 0.000149 | 2026-01-16 17:11:40 | 1,064 | 3.029635 | 3.31598 | 2.964521 | 0.286345 | 0.351459 | 0.065114 | 0.351459 | -102.425661 | 0.323092 | 0.167401 | 0.793906 | -102.7845 | 0.001851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.311070269192966, 6.60956043391e-05, 2.31850198062e-05], [0.0001218270951163, 6.085750346870408, -0.0001919675969619], [3.82756252238e-05, 0.000331460733542, 17.23477790773851]], "pbc": [true, true, true], "a": 4.31107... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.349114569978225,0.0,0.000013762583726413378],[0.00002877390768944068,6.1474695920210225,-0.0003118863579655063],[0.0,0.0,17.39469474]],"pbc":[true,true,true],"a":4.34911457,"b":6.1474696,"c":17.39469474,"alpha":90.00290685,"b... | 0.428133 | 0.793906 | [
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0.0611094... | 6 | 6 | 0.529485 | 0.578588 | 0.657159 | 0.629366 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-51ce5826888d4dfd882c761f6d18598b | Na2 Ca2 Sb2 | Na2 Ca2 Sb2 | P6_3/mmc | 194 | 0.000041 | 2026-01-16 20:06:11 | 1,064 | 3.733715 | 3.74173 | 3.517603 | 0.008015 | 0.224127 | 0.216113 | 0.224127 | -19.404978 | 0.099151 | 0.100221 | 0.248052 | -19.58111 | 0.005859 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.418411218864694, -0.0007509728107663, -0.0009421904818974], [-2.707803959540785, 4.701605760601638, 2.88742679244e-05], [-0.0010223305325941, -0.000285897439901, 6.616031600958289]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.466475189020899,0.0,-0.00010346233309977862],[-2.731167893519521,4.756514928713595,-0.0001898591329601058],[0.0,0.0,6.63859101]],"pbc":[true,true,true],"a":5.46647519,"b":5.48486211,"c":6.63859101,"alpha":90.0019833,"beta":90... | 0.149141 | 0.248052 | [
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0.014... | 1 | 1 | 0.150243 | 0.439952 | 0.134951 | 0.412405 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251109-56d146c58300478dbb8f28be940bd362 | Mo4 W4 | Mo8 W8 | Amm2 | 38 | 0.000099 | 2026-01-16 18:06:37 | 1,064 | 4.801643 | 2.817363 | 2.816342 | 1.98428 | 0.001021 | 1.985301 | 1.985301 | -95.878197 | 4.921451 | 3.783112 | 3.781572 | -95.278236 | 0.001244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1307832714827395, 2.88422654638e-05, -1.11403290036e-05], [-2.6946087113e-05, 6.264344967529836, 0.0014477286250617], [6.02835249899e-05, -0.0025187722564357, 6.264133767394387]], "pbc": [true, true, true], "a": 3.130... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1804964397236875,0.0,-0.000041924029250532186],[-0.00008597895433732807,6.361336444140978,0.00402802013795904],[0.0,0.0,6.36128542]],"pbc":[true,true,true],"a":3.18049644,"b":6.361337719999999,"c":6.36128542,"alpha":89.963720... | 4.162045 | 4.921451 | [
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0.50738646380015... | 6 | 6 | 1.033103 | 2.303138 | 1.094512 | 2.444541 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-b8372aa217c743b590ea733f81660ba1 | K4 Rb2 Sb2 | K4 Rb2 Sb2 | P6_3mc | 186 | -0.000031 | 2026-01-16 21:30:12 | 1,064 | 2.86891 | 2.864819 | 2.6315 | 0.004091 | 0.233319 | 0.237411 | 0.237411 | -17.523359 | 0.656922 | 0.655277 | 0.638115 | -17.772846 | 0.008334 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.134210041643805, 0.0120341242966136, -0.0021386175393242], [-3.089447834852438, 5.3018166891323, -0.0037967856136756], [0.0017992108040103, 0.0151708108035858, 11.00692931123709]], "pbc": [true, true, true], "a": 6.13... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.1513374165074906,0.0,-0.003182948515352765],[-3.1085039098999836,5.315062362642538,-0.010767204238555494],[0.0,0.0,11.20616715]],"pbc":[true,true,true],"a":6.15133824,"b":6.157337119999999,"c":11.20616715,"alpha":90.10019196,... | 0.650105 | 0.656922 | [
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cd-251119-5b8fc07b5b15433787369b80c04df711 | Ta2 Nb6 N8 | Ta2 Nb6 N8 | Pmn2_1 | 31 | -0.000058 | 2026-01-16 23:06:56 | 1,064 | 5.348131 | 6.062786 | 3.48881 | 0.714655 | 2.573977 | 1.859321 | 2.573977 | -170.384708 | 0.83762 | 1.626892 | 0.23915 | -168.27597 | 0.002783 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.098583131367198, -4.05482433216e-05, 1.21859104318e-05], [-1.2649415978e-05, 5.868279425031348, -1.34654023335e-05], [2.57977499664e-05, -1.09275836804e-05, 5.752811225991338]], "pbc": [true, true, true], "a": 5.09858... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.146426619988582,0.0,-0.0000108406279496059],[0.0000344401321159331,5.943418859899764,-2.3163406494660766e-6],[0.0,0.0,5.79540067]],"pbc":[true,true,true],"a":5.14642662,"b":5.9434188599999995,"c":5.79540067,"alpha":90.0000223... | 0.901221 | 1.626892 | [
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0.11951510804... | 6 | 6 | 1.034751 | 1.742131 | 1.429364 | 1.836408 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-f368962744c24040976442c4f55d0ebe | Hf4 Ni2 P2 | Hf4 Ni2 P2 | Amm2 | 38 | 0.000013 | 2026-01-16 18:03:42 | 1,064 | 4.381347 | 4.770072 | 4.812651 | 0.388725 | 0.042579 | 0.431304 | 0.431304 | -69.324743 | 3.95957 | 3.193726 | 3.075696 | -69.858559 | 0.003544 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6047768700047516, -0.0001141027109417, -5.06821351877e-05], [0.0001842125333567, 4.817156051798147, -1.8570805585007015], [0.0004585631325297, -0.0442719706042851, 7.2351409799735595]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6117161590632083,0.0,-0.00028107147012699493],[0.0004568195128953298,4.882487196026007,-1.8641535807349727],[0.0,0.0,7.37923138]],"pbc":[true,true,true],"a":3.61171617,"b":5.22625583,"c":7.37923138,"alpha":110.89706074,"beta"... | 3.409664 | 3.95957 | [
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0.11791026... | 6 | 6 | 0.412066 | 3.136314 | 0.409044 | 3.146169 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251201-20488e0496e648e6bcaebd459a467592 | La8 As5 S3 | La8 As5 S3 | Pmmm | 47 | 0.000027 | 2026-01-16 16:58:08 | 1,064 | 3.1407 | 3.400346 | 1.103634 | 0.259646 | 2.296712 | 2.037066 | 2.296712 | -103.925948 | 0.210701 | 0.135839 | 1.933341 | -104.382339 | 0.002886 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.277439380053815, -8.25004778e-08, 0.0004132290485691], [-2.45421318242e-05, 6.02634792983935, 0.0003343219767645], [-0.0016038167912507, -0.0008023312106634, 16.976723916336596]], "pbc": [true, true, true], "a": 4.277... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.306251950701745,0.0,0.0008264118414635886],[-0.00002467763819768785,6.081062167681511,0.0006264602853420212],[0.0,0.0,17.18708134]],"pbc":[true,true,true],"a":4.30625203,"b":6.081062199999999,"c":17.18708134,"alpha":89.994097... | 0.75996 | 1.933341 | [
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0.06092143... | 6 | 6 | 2.001374 | 0.615258 | 2.050845 | 0.675663 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-6164a6561f354734b2ae6fdc07620067 | Rb3 N3 O1 | Rb6 N6 O2 | Amm2 | 38 | 0.000052 | 2026-01-16 18:48:51 | 1,064 | 1.618618 | 1.941173 | 1.998602 | 0.322555 | 0.057429 | 0.379984 | 0.379984 | -36.019064 | 0.14534 | 0.245058 | 0.228059 | -36.199532 | 0.030012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.411252800412636, 0.0015316049385153, -0.0024215160704714], [0.0020404959337502, 5.535119177268377, -0.8796309504596677], [-0.0009120111188919, -0.1038151558250689, 5.603672345739573]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.411100311665292,0.0,-0.001537160386722205],[0.0003734785083658117,5.578265517789461,-0.7808407732643973],[0.0,0.0,5.63277392]],"pbc":[true,true,true],"a":5.41110053,"b":5.63265112,"c":5.63277392,"alpha":97.96843779000001,"bet... | 0.206152 | 0.245058 | [
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cd-251116-5a624182353e43cea5d72254819c718e | K4 Nb4 N8 | K4 Nb4 N8 | Pna2_1 | 33 | -0.000377 | 2026-01-16 22:22:21 | 1,064 | 2.730891 | 2.756847 | 2.708381 | 0.025956 | 0.048466 | 0.02251 | 0.048466 | -125.388364 | 0.021623 | 0.022489 | 0.022984 | -123.645531 | 0.030474 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.957002860357141, 0.0027840509156903, -0.0010028349627742], [-0.003191393192528, 6.026345518602283, -0.0020363766418037], [0.0013122295140856, 0.0007714578171826, 8.245009037248673]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.08264266105654,0.0,-0.0019697812797593002],[-0.0061113106583385495,6.1612676981945995,-0.002581781029672129],[0.0,0.0,8.21214026]],"pbc":[true,true,true],"a":6.08264298,"b":6.16127127,"c":8.21214026,"alpha":90.02400887000002,... | 0.022366 | 0.022984 | [
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cd-251112-22e95d30de2c4d808adc59b27eb1c1a0 | Mo1 W1 Se4 | Mo1 W1 Se4 | P3m1 | 156 | 0.000015 | 2026-01-16 18:57:10 | 1,064 | 3.714908 | 3.715083 | 2.600921 | 0.000175 | 1.114162 | 1.113987 | 1.114162 | -41.618624 | 0.082707 | 0.082703 | 0.009458 | -41.473774 | 0.095071 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2854687807189533, -0.0001817031966897, -0.0300019899109755], [1.6427849443341653, 2.845673257762557, -0.00434460669921], [0.050139858992807, 0.0502107332395943, 18.84139346053855]], "pbc": [true, true, true], "a": 3.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3249391055032507,0.0,-0.033712361196480176],[1.662617696811364,2.8798669749941164,-0.013474867205370306],[0.0,0.0,15.39454562]],"pbc":[true,true,true],"a":3.3251100099999995,"b":3.3253741099999994,"c":15.39454562,"alpha":90.2... | 0.05829 | 0.082707 | [
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0.2341865... | 6 | 6 | 0.845213 | 0.060698 | 0.858774 | 0.075008 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-c6fd17a1d2164a9cbf6c566bda2e61a8 | Cs2 Rb2 | Cs4 Rb4 | Cm | 8 | 0.000068 | 2026-01-16 20:20:47 | 1,064 | 1.382004 | 1.383563 | 0.552789 | 0.001559 | 0.830775 | 0.829216 | 0.830775 | -3.565876 | 0.55528 | 0.55086 | 1.599617 | -3.554754 | 0.018438 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.216472420691284, -0.0068316385261876, 0.0238992705202576], [-2.6339744106715, 4.533572697852604, 0.0218697774518436], [-0.0749630217630923, -0.1201631950691972, 17.237160562343057]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.225240033569121,0.0,0.04708584769666764],[-2.6324268897361294,4.563486073336816,0.042604630471615584],[0.0,0.0,17.47018657]],"pbc":[true,true,true],"a":5.225452179999999,"b":5.268480960000001,"c":17.47018657,"alpha":89.536661... | 0.901919 | 1.599617 | [
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cd-251124-90395da0735d41f3bcad009bac8d8c6e | Mo3 Se6 | Mo2 Se4 | Cm | 8 | 0.000013 | 2026-01-16 17:33:00 | 1,064 | 4.59359 | 4.374336 | 3.803191 | 0.219253 | 0.571146 | 0.790399 | 0.790399 | -59.772705 | 0.112102 | 0.098072 | 0.056203 | -59.565914 | 0.054388 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2818118581229156, 0.0378761589474539, 0.2255691045601145], [1.3446129137208664, 7.175908489131961, -3.3694550434829904], [-0.1113897750196042, 0.2798039359457604, 7.712844019302709]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3122623799663065,0.0,0.3050214263799664],[1.2517006166892648,7.446981111238336,-3.914715241946951],[0.0,0.0,8.43729735]],"pbc":[true,true,true],"a":3.32627722,"b":8.50583785,"c":8.43729735,"alpha":117.40250755999999,"beta":84... | 0.088792 | 0.112102 | [
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cd-251023-d2a774aa781b42d0b691a0009cb05c84 | Na6 Se2 O6 F2 | Na6 Se2 O6 F2 | Pmn2_1 | 31 | -0.000361 | 2026-01-16 23:06:03 | 1,064 | 1.762415 | 1.815849 | 1.710089 | 0.053434 | 0.10576 | 0.052326 | 0.10576 | -77.106443 | 0.002638 | 0.003029 | 0.002251 | -76.812164 | 0.011463 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.720440785799692, 8.08112817249e-05, 0.0012187785636505], [0.0002677736359689, 6.703353062582491, 0.0008695428383987], [-0.0001354877760093, -0.0003319475211579, 6.6764918120554295]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.833264582019459,0.0,0.00134800571735934],[0.00015193181491694678,6.828834107347834,0.0012310494117071288],[0.0,0.0,6.84798468]],"pbc":[true,true,true],"a":4.8332647699999995,"b":6.82883422,"c":6.84798468,"alpha":89.98967116,"... | 0.00264 | 0.003029 | [
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cd-251207-eb6c4c497e9f42adb0052249466b3ddb | Hf1 W11 | Hf1 W11 | Pmmm | 47 | 0.003008 | 2026-01-16 16:28:55 | 1,064 | 4.251671 | 5.290946 | 5.468389 | 1.039275 | 0.177443 | 1.216718 | 1.216718 | -153.209589 | 3.708707 | 3.005247 | 2.562025 | -152.515472 | 0.00346 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1772452707402024, 0.0001406692406262, -3.18918032688e-05], [8.2360045476e-05, 6.32038813841805, 0.0002840154090957], [-0.0001218193422323, -0.0001402666223372, 9.4856151365228]], "pbc": [true, true, true], "a": 3.1772... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2026997999872346,0.0,9.042563886153192e-6],[-0.00019942294349600177,6.426845125440787,0.00038388814520879045],[0.0,0.0,9.64734765]],"pbc":[true,true,true],"a":3.2026998,"b":6.42684514,"c":9.64734765,"alpha":89.99657761,"beta"... | 3.091993 | 3.708707 | [
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0.4694843020... | 6 | 6 | 1.033744 | 2.586488 | 1.074666 | 2.682596 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=264-step=10335.ckpt |
cd-251023-c91952ac5bbe4065b60a57929ef070d4 | K1 Rb5 As6 | K2 Rb10 As12 | Amm2 | 38 | 0.000097 | 2026-01-16 17:19:58 | 1,064 | 1.49365 | 2.336607 | 2.288949 | 0.842957 | 0.047658 | 0.795299 | 0.842957 | -38.490633 | 0.909885 | 0.174163 | 0.14795 | -38.873478 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.097018386688393, 0.0017980546335591, 0.0126075398624267], [0.0358769176377332, 9.93812202921044, -2.4061113900252638], [0.0007359775445363, -0.7376590937865255, 10.198191703437363]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.242702089879966,0.0,0.012303696492088317],[0.030524971190536543,10.008041983229333,-1.6650970715076736],[0.0,0.0,10.13094528]],"pbc":[true,true,true],"a":4.24271993,"b":10.145658399999999,"c":10.13094528,"alpha":99.4460693,"b... | 0.410666 | 0.909885 | [
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cd-251119-2be6a0c7d206474c825644f2e2e4361e | K1 Rb7 As8 | K2 Rb14 As16 | Cmm2 | 35 | 0.000067 | 2026-01-16 22:22:36 | 1,064 | 1.653576 | 1.392113 | 2.477673 | 0.261463 | 1.085561 | 0.824098 | 1.085561 | -51.229609 | 0.450236 | 0.672144 | 0.174256 | -51.765053 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.864476010129302, -0.3445028347358752, 0.0161046954971001], [-1.6898343642439873, 6.661798277689864, 0.0132883143521528], [0.0046659224088702, 0.0068788141918695, 12.082333455060313]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.69587423037883,0.0,0.014981352138248869],[-1.3188716593832015,6.564892274153083,0.011137127943591629],[0.0,0.0,13.09912226]],"pbc":[true,true,true],"a":6.69589099,"b":6.69607027,"c":13.09912226,"alpha":89.9047037,"beta":89.87... | 0.432212 | 0.672144 | [
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cd-251027-8eec0d536ee54ea89a075d4d72609d16 | Mo6 W4 | Mo12 W8 | Amm2 | 38 | 0.000075 | 2026-01-16 18:09:30 | 1,064 | 6.55046 | 6.747555 | 5.83245 | 0.197095 | 0.915105 | 0.71801 | 0.915105 | -117.671926 | 0.675372 | 2.04294 | 3.323217 | -116.988213 | 0.001836 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0719533902026455, 8.12742912026e-05, 0.4426564708093536], [-0.0001868135655328, 4.454372694691598, 9.05475687513e-05], [0.0127191261537785, -0.000182830825296, 11.207119453499558]], "pbc": [true, true, true], "a": 3.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.146562370808711,0.0,0.4447642474656373],[-0.00032104872747816993,4.4928703354685675,0.00016584147227828],[0.0,0.0,11.35114735]],"pbc":[true,true,true],"a":3.17784046,"b":4.49287035,"c":11.35114735,"alpha":89.99788509,"beta":8... | 2.013843 | 3.323217 | [
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0.50154995664... | 6 | 6 | 0.996179 | 2.259969 | 1.053969 | 2.388038 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=04-step=0095.ckpt |
cd-251023-4d6b5dd0c7ad436db00f7420f51ce7d0 | P10 | P10 | P-3m1 | 164 | 0.000077 | 2026-01-21 19:33:00 | 1,064 | 3.810962 | 3.810791 | 2.843094 | 0.00017 | 0.967697 | 0.967867 | 0.967867 | -53.444039 | 0.041564 | 0.041579 | 0.037231 | -53.996132 | 0.014632 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.274558762411542, 0.00042918990713, 0.0015591384391045], [-1.6370501598739977, 2.835982908523591, -0.0017468577161134], [0.0048304084690641, -0.0271561070104181, 23.600177589199955]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2913279394862367,0.0,0.0008906742663193846],[-1.6458072513727477,2.8496891062910774,0.0018182905219356728],[0.0,0.0,23.20429137]],"pbc":[true,true,true],"a":3.29132806,"b":3.29080732,"c":23.20429137,"alpha":89.968342,"beta":8... | 0.040125 | 0.041579 | [
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cd-251023-02de5e1d126e45b0913cca5b2d81a731 | As12 | As6 | R-3m | 166 | 0.000031 | 2026-01-21 22:09:57 | 1,064 | 4.987414 | 5.001786 | 5.101676 | 0.014372 | 0.09989 | 0.114262 | 0.114262 | -56.0805 | 2.199226 | 2.234472 | 0.641946 | -55.848007 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7979718533730313, 0.0002746796793772, -0.0021065461171175], [-1.8986827559371913, 3.289754180807327, -0.0010798626300304], [0.0084951971996812, 0.0089754018306308, 21.042275442050407]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.643758817338897,0.0,-0.0017756760977501438],[-1.821816245643769,3.155698882937787,-0.0014937903190164836],[0.0,0.0,29.68023671]],"pbc":[true,true,true],"a":3.64375925,"b":3.64382383,"c":29.68023671,"alpha":90.02348848000001,"... | 1.691881 | 2.234472 | [
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0.10237193958537... | 6 | 6 | 0.469956 | 0.839102 | 0.171146 | 1.317 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-4a84b4cb0a254f16ab9649ba0ddc0a60 | Na1 Sb2 As2 | Na3 Sb6 As6 | R-3m | 166 | -0.005833 | 2026-01-21 18:53:03 | 1,064 | 5.462738 | 5.14289 | 4.29843 | 0.319848 | 0.84446 | 1.164308 | 1.164308 | -19.536779 | 1.506854 | 1.488764 | 0.754124 | -19.725683 | 0.029427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.090465606709674, -0.0267828892551161, 0.8540434597768097], [1.9290579353900774, 3.609223425628325, 0.8465179335033021], [0.104043266293644, 0.0729304507127912, 9.18004990455327]], "pbc": [true, true, true], "a": 4.178... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.008975687322824,0.0,0.851461149154854],[1.9144486237177325,3.5176696680024016,0.8397147918838362],[0.0,0.0,9.63376007]],"pbc":[true,true,true],"a":4.09839873,"b":4.09197194,"c":9.63376007,"alpha":78.15818988,"beta":78.0092021... | 1.249914 | 1.506854 | [
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0.04237446... | 1 | 1 | 0.359954 | 1.766943 | 0.325687 | 1.846613 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-95f480c0f9364d3ba5b000ae22e4da27 | Hf10 | Hf15 | R-3m | 166 | 0.000041 | 2026-01-21 19:25:53 | 1,064 | 5.202602 | 5.147337 | 5.237952 | 0.055265 | 0.090615 | 0.035351 | 0.090615 | -99.30652 | 3.194411 | 3.138468 | 4.999855 | -98.961578 | 0.005075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1486731163699013, -0.0011997354718323, -0.0001817903449246], [0.0018653930572713, 5.424192001024874, -0.7667261251572376], [0.0018424688104948, -0.0313801762223239, 12.674837871430604]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.177930512476951,0.0,-0.0006551084785738566],[0.004077728957117642,5.459350403994859,-0.7759210140576303],[0.0,0.0,13.04998362]],"pbc":[true,true,true],"a":3.17793058,"b":5.51421589,"c":13.04998362,"alpha":98.08909769,"beta":9... | 3.777578 | 4.999855 | [
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cd-251207-96024ee15d5846278126ba67209cfa58 | Na1 Ca1 W2 N4 | Na1 Ca1 W2 N4 | P-3m1 | 164 | null | 2026-01-21 19:30:14 | 1,064 | 3.655125 | 3.656185 | 3.459195 | 0.00106 | 0.19699 | 0.19593 | 0.19699 | -68.131096 | 0.123046 | 0.122847 | 0.19425 | -67.826447 | 0.008289 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9804460652291906, -2.31149603227e-05, 0.00174260500717], [-1.490388922021178, 2.58123652008936, -0.0004284906564633], [-0.003222679384937, -0.0008734740788479, 11.430682943217114]], "pbc": [true, true, true], "a": 2.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9931235130085345,0.0,0.002631736699613916],[-1.496708233050471,2.5921914284294965,-0.0006636917497302098],[0.0,0.0,11.65663221]],"pbc":[true,true,true],"a":2.99312467,"b":2.9932578200000006,"c":11.65663221,"alpha":90.01270412... | 0.146714 | 0.19425 | [
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0.12626131506... | 6 | 6 | 0.758193 | 0.443813 | 0.739243 | 0.391421 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=394-step=15405.ckpt |
cd-251207-ed48c09167b548d6b438b69f1ff82aaf | C12 | C24 | Cm | 8 | 0.000021 | 2026-01-21 22:14:13 | 1,064 | 0.611581 | 0.613935 | 1.297859 | 0.002354 | 0.683924 | 0.686278 | 0.686278 | -110.51749 | 3.205297 | 3.399546 | 0.097661 | -110.654892 | 0.007048 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.467190904474905, 1.33755019963e-05, 0.000169397083548], [-1.233567839169733, 2.136515041721074, -0.0169474829177796], [0.007725817169622, -0.0290821064157579, 20.79377641893214]], "pbc": [true, true, true], "a": 2.467... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.4691351441854157,0.0,-0.000818956131679003],[-1.2345479592338127,2.1381908065421555,-0.016511992332764895],[0.0,0.0,25.14300421]],"pbc":[true,true,true],"a":2.46913528,"b":2.46905675,"c":25.14300421,"alpha":90.38317245,"beta"... | 2.234168 | 3.399546 | [
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0.15621841... | 6 | 6 | 0.687234 | 2.139168 | 0.616841 | 2.089792 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=554-step=21645.ckpt |
cd-251207-324c91689ff2430fad1f02d2699d775f | Na1 Li1 W2 N4 | Na1 Li1 W2 N4 | P-3m1 | 164 | null | 2026-01-21 19:24:01 | 1,064 | 3.218118 | 3.218322 | 2.215652 | 0.000205 | 1.002671 | 1.002466 | 1.002671 | -66.517571 | 0.372267 | 0.371886 | 0.417507 | -66.968323 | 0.005423 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9177932864586538, 9.7167156537e-06, 0.0003615910993204], [-1.4588252284190564, 2.5268803193266733, 0.0002217218807327], [0.0002546971449405, -0.0018431339883814, 10.971748208310512]], "pbc": [true, true, true], "a": 2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.936903694680055,0.0,0.00029997734763309775],[-1.4683885200039781,2.5435187334026965,0.0006865614763942066],[0.0,0.0,11.1330927]],"pbc":[true,true,true],"a":2.9369037100000006,"b":2.93694618,"c":11.1330927,"alpha":89.98660613,... | 0.38722 | 0.417507 | [
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0.09906115886... | 6 | 6 | 1.086341 | 0.74269 | 1.067161 | 0.707746 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=449-step=17550.ckpt |
cd-251023-f5dd88dfdd194b1393ba7bab11357b48 | Hf6 | Hf9 | R-3m | 166 | 0.000097 | 2026-01-21 18:03:33 | 1,064 | 4.985855 | 4.856689 | 5.065018 | 0.129166 | 0.20833 | 0.079164 | 0.20833 | -59.505836 | 3.0186 | 3.2283 | 5.206526 | -59.375927 | 0.002873 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1527221635640843, -0.0001936753525025, -0.001497922868477], [0.0018287620142786, 5.317830584276639, -1.2589254794286977], [0.0019012973286024, -0.0344748622851254, 7.74243950670376]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1800789724225846,0.0,-0.0023217939076798154],[0.0024974698208120533,5.366035937820532,-1.2706596570469662],[0.0,0.0,7.96163332]],"pbc":[true,true,true],"a":3.18007982,"b":5.514428700000001,"c":7.96163332,"alpha":103.32206705,... | 3.817809 | 5.206526 | [
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cd-251207-a4d929edf8fc4536a0930b86fbe064c5 | C10 | C10 | P-3m1 | 164 | 0.000002 | 2026-01-21 21:04:04 | 1,064 | 0.714527 | 0.706804 | 1.333893 | 0.007723 | 0.627088 | 0.619366 | 0.627088 | -92.09304 | 4.32188 | 4.254359 | 0.111666 | -92.214783 | 0.00563 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.46671327662182, -6.37856445615e-05, -0.0361535551213329], [-1.2331016091021767, 2.1366699249297905, 0.0272392546693986], [-0.0464810952986213, 0.0111112718812812, 17.0485910761934]], "pbc": [true, true, true], "a": 2.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.468777190703428,0.0,-0.03910566496507052],[-1.234083039781035,2.138338883273502,0.029646345500708694],[0.0,0.0,20.87735998]],"pbc":[true,true,true],"a":2.4690868899999994,"b":2.46907534,"c":20.87735998,"alpha":89.31202938,"be... | 2.895968 | 4.32188 | [
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0.15492634... | 6 | 6 | 0.68619 | 2.139492 | 0.613989 | 2.093237 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=644-step=25155.ckpt |
cd-251207-905c9cee7e284feca25c8cd490dd64a6 | C12 | C12 | P3m1 | 156 | 0.000016 | 2026-01-21 21:02:36 | 1,064 | 0.666392 | 0.658976 | 1.302123 | 0.007416 | 0.643147 | 0.635731 | 0.643147 | -110.514397 | 4.860276 | 4.812998 | 0.104522 | -110.655685 | 0.009807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4669286634466157, -1.34979018528e-05, -0.0475516105561387], [-1.2338149820433413, 2.136792054565077, 0.0067223624531953], [-0.0737542169184241, -0.0594644174478697, 20.704389653492566]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.468636251482554,0.0,-0.04854668536333594],[-1.2345840412681042,2.1382474460951504,0.01019569498301384],[0.0,0.0,24.98894557]],"pbc":[true,true,true],"a":2.46911355,"b":2.46908968,"c":24.98894557,"alpha":89.76340594000001,"bet... | 3.259265 | 4.860276 | [
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0.15586368... | 6 | 6 | 0.685057 | 2.138909 | 0.615872 | 2.091457 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=709-step=27690.ckpt |
cd-251023-50fe55620cfd46ac8eab0dcad887918f | Cs4 O2 | Cs6 O3 | R-3m | 166 | 0.000004 | 2026-01-21 17:57:56 | 1,064 | 2.353813 | 2.358727 | 2.340529 | 0.004913 | 0.018198 | 0.013285 | 0.018198 | -19.171004 | 0.028932 | 0.029847 | 0.025977 | -19.281309 | 0.041583 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.762264521889349, -0.0009892258061215, 4.186373019294201], [0.0108642704952783, 4.206951833856641, 0.0121922186478393], [-0.2996403849973944, 0.0054957241911682, 8.237327196134348]], "pbc": [true, true, true], "a": 7.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.186242530574256,0.0,4.724114769290101],[0.014800606191486463,4.290206896606617,0.011109324037361255],[0.0,0.0,8.8518169]],"pbc":[true,true,true],"a":7.78375597,"b":4.29024681,"c":8.8518169,"alpha":89.85163602000002,"beta":52.... | 0.028252 | 0.029847 | [
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cd-251116-576c20fa6a9d484591184c8800d80566 | K6 As1 P1 | K6 As1 P1 | P-6 | 174 | -0.004156 | 2026-01-21 19:01:39 | 1,064 | 2.368276 | 2.905213 | 2.918615 | 0.536937 | 0.013402 | 0.55034 | 0.55034 | -18.454164 | 0.465972 | 1.373996 | 1.396895 | -19.138865 | 0.016495 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.352796968138982, 0.0014844325405704, 0.0019179499532139], [5.66009224226e-05, 7.366581844335018, -4.216180022411027], [-0.0033329947929523, 0.0031214267631966, 8.468683873171022]], "pbc": [true, true, true], "a": 5.35... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.953057028277081,0.0,0.004294466561266969],[-0.003726616088542376,7.710496053685707,-4.419101195098583],[0.0,0.0,8.87054862]],"pbc":[true,true,true],"a":4.95305889,"b":8.88708156,"c":8.87054862,"alpha":119.81822681000003,"beta... | 1.078954 | 1.396895 | [
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cd-251121-593358b442394103bf4aed99538032bf | K3 Rb3 P2 | K3 Rb3 P2 | P-6 | 174 | -0.002395 | 2026-01-21 18:59:27 | 1,064 | 2.375048 | 2.641624 | 2.641308 | 0.266576 | 0.000316 | 0.26626 | 0.266576 | -18.201787 | 0.422202 | 1.530744 | 1.512054 | -18.784723 | 0.019196 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.365041916486637, -0.0043233553656703, 0.0024254586375829], [0.0076816521777543, 7.475740534207938, 4.294613300304126], [-0.0009928810750498, -0.0016191920581375, 8.654098300106178]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.960362963495873,0.0,0.0033725590477716497],[0.013449902439988937,7.779837174049867,4.468266807474173],[0.0,0.0,9.00108484]],"pbc":[true,true,true],"a":4.96036411,"b":8.97170305,"c":9.00108484,"alpha":60.129589380000006,"beta"... | 1.155 | 1.530744 | [
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cd-251023-e675b92444de4882a7c8522ab18dfd9d | Hf2 Te4 | Hf3 Te6 | R-3m | 166 | -0.000019 | 2026-01-21 18:49:58 | 1,064 | 4.648574 | 4.004669 | 6.108981 | 0.643905 | 2.104312 | 1.460407 | 2.104312 | -37.331883 | 2.426034 | 0.744431 | 3.846681 | -37.479065 | 0.020825 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.91845022021851, -0.0045138112227767, 0.0020859031948314], [0.0337749804848249, 6.940041412676317, -2.268783959391352], [-3.73524692321e-05, 0.0102411703293508, 6.80151264420254]], "pbc": [true, true, true], "a": 3.918... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9903824652795223,0.0,0.002141660422451221],[0.04283391824168936,7.181670973612449,-2.3167045470956302],[0.0,0.0,6.91228711]],"pbc":[true,true,true],"a":3.99038304,"b":7.54621446,"c":6.91228711,"alpha":107.87866253000001,"beta... | 2.339049 | 3.846681 | [
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0.066683682... | 6 | 6 | 2.352965 | 2.712694 | 2.290026 | 2.807522 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251207-6c5a087f986746f38f3f64b6f4973a61 | C16 | C16 | P3m1 | 156 | 0.000044 | 2026-01-22 01:49:13 | 1,064 | 0.638717 | 0.644017 | 1.313133 | 0.0053 | 0.669116 | 0.674416 | 0.674416 | -147.353458 | 4.240844 | 4.324033 | 0.098581 | -147.532715 | 0.039935 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4668865836251612, -8.255265762e-07, 0.0096981956025436], [-1.2334294754049546, 2.1366425321494376, -0.0083490669865981], [0.052115776643285, -0.0018484098480912, 27.68762285091486]], "pbc": [true, true, true], "a": 2.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.4690208936621887,0.0,0.0063812873862298825],[-1.2344983277568238,2.138234175518688,-0.0070554718431937065],[0.0,0.0,33.30438775]],"pbc":[true,true,true],"a":2.4690291399999995,"b":2.4690243599999997,"c":33.30438775,"alpha":90... | 2.887819 | 4.324033 | [
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cd-251201-78e390ae092141f3b37efea4afb808b1 | La8 I1 N6 | La8 I1 N6 | P3m1 | 156 | 0.001023 | 2026-01-22 09:22:06 | 1,064 | 2.597533 | 2.600007 | 1.93099 | 0.002475 | 0.669018 | 0.666543 | 0.669018 | -109.059192 | 1.811816 | 1.813129 | 2.500324 | -109.541122 | 0.014236 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.737019697315667, 4.6396760086e-06, 0.0013916077702502], [-1.868678106944537, 3.236231582666769, -0.000731618688829], [-0.0013319726910286, 0.0040590430971935, 26.569170301149676]], "pbc": [true, true, true], "a": 3.73... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7689582313212915,0.0,0.0015977897008556334],[-1.8846526809980915,3.2636652075813095,-0.001334633394205272],[0.0,0.0,26.89273368]],"pbc":[true,true,true],"a":3.76895857,"b":3.76874357,"c":26.89273368,"alpha":90.02029028000001,... | 2.041756 | 2.500324 | [
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cd-251201-8a63b0c942944a3ab70ebbe2d0ebe542 | Mo2 W1 Se6 | Mo2 W1 Se6 | P3m1 | 156 | 0.000017 | 2026-01-22 01:37:14 | 1,064 | 3.489369 | 3.489012 | 2.436367 | 0.000358 | 1.052644 | 1.053002 | 1.053002 | -61.599756 | 0.084256 | 0.084279 | 0.009256 | -61.328583 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2944117099069445, 0.0002052324821651, 0.0046824611201871], [-1.6471105359476386, 2.8523273502184483, -0.0079037592523066], [0.0223034795901353, 0.0042180845581208, 33.476812388221965]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.325826947806332,0.0,0.0016558290335838234],[-1.662993051066702,2.8802858604291117,-0.004837995720188981],[0.0,0.0,22.99359579]],"pbc":[true,true,true],"a":3.32582736,"b":3.3259007700000005,"c":22.99359579,"alpha":90.08334489,... | 0.059263 | 0.084279 | [
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cd-251023-017e5a5e831449858ed895405ce34726 | Rb4 | Rb2 | P6_3/mmc | 194 | 0.000072 | 2026-01-22 01:57:40 | 1,064 | 1.285482 | 1.282409 | 1.342476 | 0.003073 | 0.060067 | 0.056994 | 0.060067 | -3.748675 | 0.132907 | 0.132563 | 0.08272 | -3.74388 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.019969209324728, -0.0063299454253596, 0.0014628501503397], [-2.4859420498952924, 4.342023592973728, 0.0034071825191246], [-0.0136130025770467, -0.0504717824825175, 16.51934862854418]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.95212676689859,0.0,0.0056148244426266775],[-2.446976858434586,4.248493195801874,0.014727617543905043],[0.0,0.0,16.56187561]],"pbc":[true,true,true],"a":4.95212995,"b":4.90281624,"c":16.56187561,"alpha":89.82788839,"beta":89.9... | 0.116064 | 0.132907 | [
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-0.1785796... | 6 | 6 | 0.206833 | 1.883317 | 0.203175 | 1.900119 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-2fb8ec610d3c4c709c5a9b07d5e65696 | K12 O2 | K18 O3 | R-3 | 148 | -0.000027 | 2026-01-22 09:26:52 | 1,064 | 0.721478 | 0.667128 | 0.62084 | 0.05435 | 0.046288 | 0.100639 | 0.100639 | -28.7772 | 1.595127 | 1.35154 | 1.803203 | -29.482704 | 0.031851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.678340872343348, -0.00679034767159, -0.0069348301192076], [0.0322485291873177, 8.28199356313067, -0.9408606278954572], [-0.0399509223345546, -0.1237499941756682, 11.301210320815754]], "pbc": [true, true, true], "a": 7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.091735288085026,0.0,0.02140527609068821],[0.03824256725175178,8.717311096145814,-0.8943952772841075],[0.0,0.0,11.89345226]],"pbc":[true,true,true],"a":8.091763600000002,"b":8.763156859999999,"c":11.89345226,"alpha":95.8579874... | 1.58329 | 1.803203 | [
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-0.09042486802... | 6 | 6 | 0.333763 | 2.242791 | 0.353669 | 2.230732 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251207-59a62829780844edb0410b558e899fd0 | C10 | C20 | Cm | 8 | 0.000065 | 2026-01-22 01:39:56 | 1,064 | 0.579059 | 0.593179 | 1.245982 | 0.014119 | 0.652803 | 0.666922 | 0.666922 | -92.102001 | 3.44861 | 3.643084 | 0.105218 | -92.208443 | 0.035803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4669327863846178, -0.0003670898469151, 0.0184419225473565], [-1.2335544907087352, 2.136629986371524, -0.0363763722823874], [0.0272312711708392, -0.073470734585106, 17.670803673644883]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.4687502739188805,0.0,0.018794003222553424],[-1.234199718858355,2.1379076674650777,-0.03301609905678663],[0.0,0.0,21.34778403]],"pbc":[true,true,true],"a":2.46882181,"b":2.46880299,"c":21.34778403,"alpha":90.76625779000001,"be... | 2.398971 | 3.643084 | [
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0.1572211... | 6 | 6 | 0.691681 | 2.130249 | 0.623536 | 2.095261 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=334-step=13065.ckpt |
cd-251023-1814b07c3eba47f5b52295515264c755 | K4 Sn4 | K4 Sn4 | Pnma | 62 | 0.006311 | 2026-01-22 12:49:43 | 1,064 | 4.489736 | 3.029461 | 2.723842 | 1.460275 | 0.30562 | 1.765895 | 1.765895 | -21.208483 | 0.58235 | 0.884101 | 0.711697 | -22.048954 | 0.023831 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.602062807881897, -0.0048070322206033, 0.0004243881827089], [0.0115434729334259, 7.137796642624411, 0.0003793780777995], [-0.0016276617667825, -0.0060550000524582, 9.972570556263044]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.542054272341867,0.0,0.0011967387444472679],[0.01871254876369253,7.145276365936163,0.004600850832755265],[0.0,0.0,10.20821683]],"pbc":[true,true,true],"a":4.54205443,"b":7.14530235,"c":10.20821683,"alpha":89.96310732,"beta":89... | 0.72605 | 0.884101 | [
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0.00... | 6 | 6 | 2.511076 | 1.101308 | 2.502424 | 1.09791 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-c350881e5a6c4ff5ac34fb6c1c7ceb24 | K6 Rb2 Te4 | K6 Rb2 Te4 | Pmn2_1 | 31 | -0.000055 | 2026-01-22 13:11:42 | 1,064 | 2.177448 | 2.187904 | 2.187435 | 0.010455 | 0.000469 | 0.009987 | 0.010455 | -32.901456 | 0.013456 | 0.0149 | 0.01312 | -33.349827 | 0.041936 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.422655950907357, -0.0011290432300442, -0.0012780815457872], [0.0018331280197011, 8.908568156165012, -0.0001577084105632], [0.0012472913404637, 0.0002820164065792, 10.537749249343149]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.10336846254023,0.0,-0.002160826632869963],[0.0037799456095887014,9.142893422413836,-0.00033711201086580124],[0.0,0.0,11.08058792]],"pbc":[true,true,true],"a":5.10336892,"b":9.142894209999998,"c":11.08058792,"alpha":90.0021125... | 0.013826 | 0.0149 | [
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-0.... | 1 | 1 | 0.004082 | 0.151282 | -0.01112 | 0.145524 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251119-aa995e7f458e443fa0cee144773001ee | Rb4 Ge6 Sb2 | Rb4 Ge6 Sb2 | Pm | 6 | -0.001194 | 2026-01-22 12:56:20 | 1,064 | 3.588768 | 2.892314 | 2.473848 | 0.696454 | 0.418466 | 1.114921 | 1.114921 | -40.499742 | 1.06811 | 1.392293 | 1.53526 | -42.128605 | 0.061191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.286353527873791, -0.0010837086404443, 0.001962479880133], [-0.0001913658579331, 8.008564053193854, 0.1745625432357678], [0.0013346331141998, 0.2188688726546124, 11.560052194208966]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.157957172844457,0.0,0.0015181573806176843],[0.0018019837357438392,8.245240797450856,0.007144829353681649],[0.0,0.0,11.64127442]],"pbc":[true,true,true],"a":4.15795745,"b":8.24524409,"c":11.64127442,"alpha":89.95035094,"beta":... | 1.331888 | 1.53526 | [
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0.010008... | 6 | 6 | 0.982647 | 0.512771 | 1.00843 | 0.520063 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251207-7f74a9e9594f48519e50c96edb8aecd5 | Hf9 Nb1 C8 N2 | Hf9 Nb1 C8 N2 | Pmm2 | 25 | -0.000037 | 2026-01-22 14:23:29 | 1,064 | 2.910846 | 3.171905 | 3.800508 | 0.261059 | 0.628603 | 0.889662 | 0.889662 | -212.861793 | 1.764264 | 0.892066 | 2.155449 | -212.443497 | 0.004562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.247474669526399, -3.5400401691e-05, 3.773440364e-05], [-4.60463930621e-05, 4.572782839151537, -0.0002610011457796], [-0.0001908722335887, -0.0002343646416667, 16.19324563979543]], "pbc": [true, true, true], "a": 3.247... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2641291691034398,0.0,0.00007650474606047152],[4.065569847157552e-6,4.611104585818435,-0.00019633324488722967],[0.0,0.0,16.32059315]],"pbc":[true,true,true],"a":3.26412917,"b":4.61110459,"c":16.32059315,"alpha":90.002439559999... | 1.603926 | 2.155449 | [
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0.2794367... | [
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0.287179362... | 6 | 6 | 1.229652 | 1.752261 | 1.37328 | 1.860863 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=309-step=12090.ckpt |
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