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cd-251023-97d2087d8fa54b2d8534157fcf4163fd | Cs5 Hg3 F12 | Cs10 Hg6 F24 | Cm | 8 | -0.000308 | 2025-11-18 01:16:04 | 1,064 | 1.539272 | 1.629901 | 1.545205 | 0.090629 | 0.084696 | 0.005933 | 0.090629 | -67.652925 | 0.101769 | 0.056353 | 0.085781 | -69.421974 | 0.007826 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.818073795195932, 0.0, 0.0023783039439177], [-0.0186879631959587, 7.899167740774014, -2.873614313634835], [0.0, 0.0, 8.44180234]], "pbc": [true, true, true], "a": 6.818074209999999, "b": 8.4056445, "c": 8.44180234, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.818073795195932,0.0,0.0023783039439177252],[-0.018687963195958678,7.899167740774014,-2.873614313634835],[0.0,0.0,8.44180234]],"pbc":[true,true,true],"a":6.818074209999999,"b":8.4056445,"c":8.44180234,"alpha":109.9906760699999... | 0.081301 | 0.101769 | [
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cd-251101-d65f9a50c49f41639a26a274ab5606e3 | Sr4 Ta5 N11 | Sr4 Ta5 N11 | Pm | 6 | -0.003057 | 2025-11-18 08:17:11 | 1,064 | 3.187292 | 2.860522 | 3.074645 | 0.326769 | 0.214123 | 0.112646 | 0.326769 | -180.561654 | 0.057682 | 0.026202 | 0.032313 | -181.113266 | 0.02376 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8284297696402287, 0.0, -5.24854243273e-05], [4.76424233648e-05, 5.971362278070613, 0.2437964691869535], [0.0, 0.0, 13.85289545]], "pbc": [true, true, true], "a": 3.82842977, "b": 5.976337020000001, "c": 13.85289545, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8284297696402287,0.0,-0.00005248542432730054],[0.00004764242336476142,5.971362278070613,0.24379646918695347],[0.0,0.0,13.85289545]],"pbc":[true,true,true],"a":3.82842977,"b":5.976337020000001,"c":13.85289545,"alpha":87.662048... | 0.038732 | 0.057682 | [
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cd-251103-1f164f0714594912b913bb773dc5eb12 | K1 Rb1 Ti2 N2 O2 | K1 Rb1 Ti2 N2 O2 | P4mm | 99 | null | 2025-11-18 09:42:37 | 1,064 | 1.749875 | 1.862023 | 2.291385 | 0.112149 | 0.429362 | 0.54151 | 0.54151 | -58.592641 | 1.143968 | 1.299473 | 0.006786 | -59.429241 | 0.005477 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.892756199471351, 0.0, 0.0020703014099167], [2.5377692002e-06, 3.904951306838993, 0.0044037762617228], [0.0, 0.0, 8.37227586]], "pbc": [true, true, true], "a": 3.89275675, "b": 3.90495379, "c": 8.37227586, "alpha": 89.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.892756199471351,0.0,0.0020703014099166944],[2.537769200179773e-6,3.904951306838993,0.004403776261722784],[0.0,0.0,8.37227586]],"pbc":[true,true,true],"a":3.89275675,"b":3.90495379,"c":8.37227586,"alpha":89.93538519000002,"bet... | 0.816742 | 1.299473 | [
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cd-251029-2bc3cb99445b49cd91377542adc1ee3f | Cs3 Na1 Ge2 | Cs6 Na2 Ge4 | C2/m | 12 | 0.012662 | 2025-11-18 06:37:38 | 1,064 | 1.951121 | 2.697698 | 1.599898 | 0.746578 | 1.0978 | 0.351222 | 1.0978 | -13.054408 | 1.157053 | 1.005672 | 1.723391 | -13.395106 | 0.029373 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.469579941325777, 0.0, 1.1048990545095665], [-3.708299454340899, 4.046236202627868, -1.1252782234265353], [0.0, 0.0, 15.31813992]], "pbc": [true, true, true], "a": 5.58006332, "b": 5.60265681, "c": 15.31813992, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.469579941325777,0.0,1.1048990545095665],[-3.708299454340899,4.046236202627868,-1.1252782234265353],[0.0,0.0,15.31813992]],"pbc":[true,true,true],"a":5.58006332,"b":5.60265681,"c":15.31813992,"alpha":101.58650838,"beta":78.579... | 1.295372 | 1.723391 | [
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cd-251023-a6a3b1a1662e4e2888f3e8096dfcb4af | La2 Hf2 N2 O4 | La2 Hf2 N2 O4 | P2_1/m | 11 | 0.001488 | 2025-11-17 22:30:30 | 1,064 | 2.30839 | 2.069448 | 2.184956 | 0.238942 | 0.115508 | 0.123434 | 0.238942 | -94.789736 | 0.007971 | 0.003987 | 0.005675 | -94.843437 | 0.007429 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.949987950212793, 0.0, -0.0011917695395335], [0.0010805518389043, 5.554803774643136, -1.4446478042013544], [0.0, 0.0, 7.88471064]], "pbc": [true, true, true], "a": 3.9499881300000004, "b": 5.73958652, "c": 7.88471064, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.949987950212793,0.0,-0.0011917695395334857],[0.0010805518389042897,5.554803774643136,-1.4446478042013544],[0.0,0.0,7.88471064]],"pbc":[true,true,true],"a":3.9499881300000004,"b":5.73958652,"c":7.88471064,"alpha":104.5780691,"... | 0.005878 | 0.007971 | [
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cd-251027-ee83f0ae37194259a86fca7c2b1cc401 | Ti1 W5 | Ti2 W10 | C2/m | 12 | 0.000996 | 2025-11-18 01:45:14 | 1,064 | 4.89402 | 5.794763 | 4.56547 | 0.900743 | 1.229293 | 0.32855 | 1.229293 | -73.273213 | 3.653592 | 4.047292 | 3.382916 | -73.111923 | 0.002217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1840905999988918, 0.0, 2.6569386591e-06], [-1.592075466614957, 4.777327974700066, -1.6009558208641372], [0.0, 0.0, 6.36788827]], "pbc": [true, true, true], "a": 3.1840906, "b": 5.283997199999999, "c": 6.36788827, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1840905999988918,0.0,2.6569386590835556e-6],[-1.592075466614957,4.777327974700066,-1.6009558208641372],[0.0,0.0,6.36788827]],"pbc":[true,true,true],"a":3.1840906,"b":5.283997199999999,"c":6.36788827,"alpha":107.63679482,"beta... | 3.6946 | 4.047292 | [
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0.3808231878491... | 6 | 6 | 0.960742 | 2.483247 | 0.962131 | 2.484263 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=304-step=5795.ckpt |
cd-251023-5e6246f460344a1395b4956b588f1606 | La2 P2 Se2 | La2 P2 Se2 | P2_1/m | 11 | 0.006918 | 2025-11-17 23:36:25 | 1,064 | 5.169305 | 3.644131 | 3.920462 | 1.525174 | 0.276331 | 1.248843 | 1.525174 | -36.470072 | 1.207774 | 0.646368 | 0.782637 | -36.620972 | 0.009466 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.948328388778727, 0.0, 0.0007499399654193], [0.0006254070897205, 4.229947099520771, 0.1892086001278692], [0.0, 0.0, 8.82912918]], "pbc": [true, true, true], "a": 3.94832846, "b": 4.23417675, "c": 8.82912918, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.948328388778727,0.0,0.0007499399654193094],[0.0006254070897205402,4.229947099520771,0.18920860012786916],[0.0,0.0,8.82912918]],"pbc":[true,true,true],"a":3.94832846,"b":4.23417675,"c":8.82912918,"alpha":87.43882553000002,"bet... | 0.878926 | 1.207774 | [
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cd-251027-3bd12b0cdba943e2a26ac5120232e47d | Li2 W1 N2 | Li2 W1 N2 | P-3m1 | 164 | 0.028212 | 2025-11-18 02:54:33 | 1,064 | 2.605063 | 2.601896 | 2.432306 | 0.003168 | 0.16959 | 0.172757 | 0.172757 | -36.1549 | 3.147102 | 3.150184 | 1.746285 | -36.180901 | 0.006521 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9930191616917785, 0.0, 0.0007671224096773], [1.4964946427071644, 2.5920802806084966, 0.002056866182244], [0.0, 0.0, 7.64950006]], "pbc": [true, true, true], "a": 2.99301926, "b": 2.9930553999999994, "c": 7.64950006, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9930191616917785,0.0,0.0007671224096772897],[1.4964946427071644,2.5920802806084966,0.002056866182244012],[0.0,0.0,7.64950006]],"pbc":[true,true,true],"a":2.99301926,"b":2.9930553999999994,"c":7.64950006,"alpha":89.9606256,"be... | 2.681191 | 3.150184 | [
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0.0706702194... | 6 | 6 | 0.647176 | 1.812776 | 0.650461 | 1.775574 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=389-step=7410.ckpt |
cd-251023-25ee1f0e0915439381c2f90933ecd04e | Rb4 Ta2 N2 O4 | Rb8 Ta4 N4 O8 | Cmcm | 63 | null | 2025-11-17 18:35:19 | 1,064 | 2.032845 | 1.892674 | 1.855508 | 0.140171 | 0.037166 | 0.177337 | 0.177337 | -85.617485 | 0.007649 | 0.003672 | 0.003099 | -85.800858 | 0.005446 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.274731312563774, 0.0, -0.0461072173330998], [0.0221050109831457, 6.166395738141107, -3.5973200856990637], [0.0, 0.0, 7.18502854]], "pbc": [true, true, true], "a": 6.27490071, "b": 7.13902212, "c": 7.18502854, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.274731312563774,0.0,-0.046107217333099845],[0.022105010983145688,6.166395738141107,-3.5973200856990637],[0.0,0.0,7.18502854]],"pbc":[true,true,true],"a":6.27490071,"b":7.13902212,"c":7.18502854,"alpha":120.25805099000002,"bet... | 0.004807 | 0.007649 | [
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... | 6 | 6 | 0.22379 | 0.166264 | 0.224607 | 0.166731 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251027-08d59ca73ace4b088ca5e1ab69c7c387 | Ge1 Br2 | Ge2 Br4 | Cm | 8 | 0.000339 | 2025-11-18 04:19:43 | 1,064 | 2.54316 | 2.543218 | 2.36474 | 0.000059 | 0.178478 | 0.178419 | 0.178478 | -9.550464 | 0.012661 | 0.012641 | 0.009874 | -9.618435 | 0.000162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0754965011480495, 0.0, 0.0610591475373519], [2.0355438748972965, 3.5280975029843105, 0.0775201417476407], [0.0, 0.0, 7.22977315]], "pbc": [true, true, true], "a": 4.07595387, "b": 4.07393179, "c": 7.22977315, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0754965011480495,0.0,0.06105914753735193],[2.0355438748972965,3.5280975029843105,0.07752014174764074],[0.0,0.0,7.22977315]],"pbc":[true,true,true],"a":4.07595387,"b":4.07393179,"c":7.22977315,"alpha":88.90969087,"beta":89.141... | 0.011726 | 0.012661 | [
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cd-251023-6937a3cc65fa42b0818306a29223aead | Rb4 S6 | Rb4 S6 | Pmc2_1 | 26 | -0.001198 | 2025-11-17 21:04:57 | 1,064 | 1.828368 | 2.241724 | 1.946287 | 0.413356 | 0.295437 | 0.117919 | 0.413356 | -36.167716 | 0.022999 | 0.011286 | 0.005729 | -36.539532 | 0.042342 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.559807308066424, 0.0, -0.0022637619075052], [-0.0041742015696639, 7.647172060392767, -0.0104794583095255], [0.0, 0.0, 9.82227679]], "pbc": [true, true, true], "a": 4.559807870000001, "b": 7.647180380000001, "c": 9.822... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.559807308066424,0.0,-0.002263761907505187],[-0.004174201569663878,7.647172060392767,-0.01047945830952548],[0.0,0.0,9.82227679]],"pbc":[true,true,true],"a":4.559807870000001,"b":7.647180380000001,"c":9.82227679,"alpha":90.0785... | 0.013338 | 0.022999 | [
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cd-251023-0a702cf733a344df90068dedaf0d15bf | Hf2 Ta1 C2 N1 | Hf2 Ta1 C2 N1 | P-3m1 | 164 | 0.000009 | 2025-11-17 22:59:01 | 1,064 | 2.553781 | 2.547272 | 4.008294 | 0.006509 | 1.461022 | 1.454513 | 1.461022 | -65.641271 | 1.973701 | 1.97527 | 4.001902 | -65.600716 | 0.006329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2206217249232982, 0.0, -0.0023192526878828], [-1.608791688171677, 2.7894436646286938, 0.0008993623918973], [0.0, 0.0, 7.8803383]], "pbc": [true, true, true], "a": 3.22062256, "b": 3.22012538, "c": 7.8803383, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2206217249232982,0.0,-0.0023192526878827663],[-1.608791688171677,2.7894436646286938,0.0008993623918972881],[0.0,0.0,7.8803383]],"pbc":[true,true,true],"a":3.22062256,"b":3.22012538,"c":7.8803383,"alpha":89.98399762,"beta":90.... | 2.650291 | 4.001902 | [
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cd-251027-0a4c99c03ded4f1cb1e8ffa08ba976fb | Nb7 N8 | Nb7 N8 | Pmm2 | 25 | -0.000781 | 2025-11-18 03:49:33 | 1,064 | 4.664374 | 3.449707 | 4.92242 | 1.214667 | 1.472712 | 0.258045 | 1.472712 | -154.409385 | 2.126802 | 2.486037 | 2.448268 | -152.62709 | 0.006004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.230790727305281, 0.0, 0.000364426729381], [0.0017901173957595, 5.411122083855802, 2.0606278545e-05], [0.0, 0.0, 6.05690413]], "pbc": [true, true, true], "a": 5.230790740000001, "b": 5.41112238, "c": 6.05690413, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.230790727305281,0.0,0.00036442672938102525],[0.001790117395759497,5.411122083855802,0.0000206062785449531],[0.0,0.0,6.05690413]],"pbc":[true,true,true],"a":5.230790740000001,"b":5.41112238,"c":6.05690413,"alpha":89.99978181,"... | 2.353702 | 2.486037 | [
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cd-251105-70ae674f9f99429eaec8bc0cf55bb6b5 | K6 P2 | K6 P2 | P6_3/m | 176 | -0.004809 | 2025-11-18 11:24:03 | 1,064 | 2.547979 | 2.905787 | 2.90422 | 0.357808 | 0.001567 | 0.35624 | 0.357808 | -18.698157 | 0.53254 | 1.478377 | 1.486974 | -19.532654 | 0.022132 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.937131705288815, 0.0, -0.0038159781021467], [-0.0022303607244305, 7.604220998333126, -4.361799502250209], [0.0, 0.0, 8.7770676]], "pbc": [true, true, true], "a": 4.93713318, "b": 8.76638334, "c": 8.7770676, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.937131705288815,0.0,-0.0038159781021467037],[-0.0022303607244304586,7.604220998333126,-4.361799502250209],[0.0,0.0,8.7770676]],"pbc":[true,true,true],"a":4.93713318,"b":8.76638334,"c":8.7770676,"alpha":119.83868525000003,"bet... | 1.165964 | 1.486974 | [
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cd-251027-fba4149a28d14b31877758b1afc00833 | Bi1 Se1 Br1 | Bi1 Se1 Br1 | P3m1 | 156 | 0.002308 | 2025-11-18 04:12:01 | 1,064 | 3.233957 | 3.235921 | 2.818492 | 0.001964 | 0.417429 | 0.415466 | 0.417429 | -10.763267 | 0.035777 | 0.035863 | 0.02441 | -10.758008 | 0.001013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.181904073567195, 0.0, 0.0053062424984158], [-2.0974169680110313, 3.6245453431758414, 0.0028671618294577], [0.0, 0.0, 7.16016592]], "pbc": [true, true, true], "a": 4.18190744, "b": 4.18765986, "c": 7.16016592, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.181904073567195,0.0,0.005306242498415838],[-2.0974169680110313,3.6245453431758414,0.002867161829457696],[0.0,0.0,7.16016592]],"pbc":[true,true,true],"a":4.18190744,"b":4.18765986,"c":7.16016592,"alpha":89.96077134,"beta":89.9... | 0.032017 | 0.035863 | [
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0.0231478... | 6 | 6 | 0.32509 | -0.002785 | 0.324402 | -0.002888 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=269-step=5130.ckpt |
cd-251023-42770ddc45e14560808bd130b3393500 | Ta6 Se4 | Ta6 Se4 | I4/mmm | 139 | -0.001131 | 2025-11-18 00:51:22 | 1,064 | 4.637039 | 4.434611 | 4.055315 | 0.202428 | 0.379296 | 0.581724 | 0.581724 | -90.103666 | 2.235985 | 2.394426 | 2.038818 | -90.443993 | 0.014241 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.809335136752167, 0.0, 0.005593918913037], [0.0014683768922343, 4.63909347062848, -1.2682764544658518], [0.0, 0.0, 9.09239403]], "pbc": [true, true, true], "a": 4.80933839, "b": 4.80933629, "c": 9.09239403, "alpha": 10... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.809335136752167,0.0,0.005593918913037013],[0.0014683768922342593,4.63909347062848,-1.2682764544658518],[0.0,0.0,9.09239403]],"pbc":[true,true,true],"a":4.80933839,"b":4.80933629,"c":9.09239403,"alpha":105.29039369,"beta":89.9... | 2.223077 | 2.394426 | [
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cd-251103-efb7f44bbbbf41e2b8a1a86e20c6e28d | La8 As5 S3 | La8 As5 S3 | Pmmm | 47 | 0.000036 | 2025-11-18 09:13:25 | 1,064 | 3.128457 | 3.382198 | 1.027242 | 0.253742 | 2.354956 | 2.101214 | 2.354956 | -103.998874 | 0.193754 | 0.127535 | 2.048835 | -104.380127 | 0.004514 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.30649378988709, 0.0, 3.11849195283e-05], [-1.14298035609e-05, 6.080523133732236, 0.0007500225138257], [0.0, 0.0, 17.18951756]], "pbc": [true, true, true], "a": 4.30649379, "b": 6.080523179999999, "c": 17.18951756, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.30649378988709,0.0,0.00003118491952825062],[-0.000011429803560900208,6.080523133732236,0.0007500225138257478],[0.0,0.0,17.18951756]],"pbc":[true,true,true],"a":4.30649379,"b":6.080523179999999,"c":17.18951756,"alpha":89.99293... | 0.790041 | 2.048835 | [
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cd-251027-91b1127d8a224ce1b50a50b3c2bee63b | Cs4 O1 F2 | Cs8 O2 F4 | Cmmm | 65 | -0.000781 | 2025-11-18 02:03:52 | 1,064 | 1.964192 | 1.958254 | 1.972529 | 0.005938 | 0.014275 | 0.008337 | 0.014275 | -25.526032 | 0.023419 | 0.021397 | 0.023878 | -25.734001 | 0.003117 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7342599206046914, 0.0, 2.1390985468564208], [2.506162960220444, 7.148891664446859, 4.283964961050072], [0.0, 0.0, 8.70443861]], "pbc": [true, true, true], "a": 4.30353805, "b": 8.70286508, "c": 8.70443861, "alpha": 60... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7342599206046914,0.0,2.1390985468564208],[2.506162960220444,7.148891664446859,4.283964961050072],[0.0,0.0,8.70443861]],"pbc":[true,true,true],"a":4.30353805,"b":8.70286508,"c":8.70443861,"alpha":60.51157897,"beta":60.19459631... | 0.022898 | 0.023878 | [
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cd-251105-d4019071d7364c358e5bf0deece305ae | Na2 Ge4 | Na1 Ge2 | P-3m1 | 164 | 0.000011 | 2025-11-18 10:55:10 | 1,064 | 4.168409 | 3.501543 | 3.777515 | 0.666866 | 0.275972 | 0.390894 | 0.666866 | -20.827787 | 1.436291 | 0.400381 | 1.243953 | -21.291351 | 0.002194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.046747804387103, 0.0, -0.0010082893689934], [0.0002051546962998, 5.0387761362512675, 0.0010017209369075], [0.0, 0.0, 7.01047655]], "pbc": [true, true, true], "a": 4.04674793, "b": 5.03877624, "c": 7.01047655, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.046747804387103,0.0,-0.001008289368993426],[0.0002051546962997596,5.0387761362512675,0.0010017209369075106],[0.0,0.0,7.01047655]],"pbc":[true,true,true],"a":4.04674793,"b":5.03877624,"c":7.01047655,"alpha":89.98860946,"beta":... | 1.026875 | 1.436291 | [
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cd-251023-fd29192d65ab4d86ba75e45c1e594343 | Cs2 K1 Ge2 Cl1 | Cs2 K1 Ge2 Cl1 | Pmm2 | 25 | 0.01431 | 2025-11-17 23:17:51 | 1,064 | 3.607896 | 2.264671 | 2.843059 | 1.343225 | 0.578388 | 0.764838 | 1.343225 | -17.799358 | 0.323443 | 0.114167 | 0.285801 | -18.037649 | 0.009126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.185670270990306, 0.0, -0.0024190181248624], [-0.0004709229701676, 5.795936638130254, 0.0024379496598488], [0.0, 0.0, 9.61100444]], "pbc": [true, true, true], "a": 4.18567097, "b": 5.79593717, "c": 9.61100444, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.185670270990306,0.0,-0.0024190181248624093],[-0.0004709229701675872,5.795936638130254,0.002437949659848825],[0.0,0.0,9.61100444]],"pbc":[true,true,true],"a":4.18567097,"b":5.79593717,"c":9.61100444,"alpha":89.97589963,"beta":... | 0.241137 | 0.323443 | [
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cd-251105-fde98ef1fb384159b2cc192a80e2cd2e | Ta8 N4 | Ta4 N2 | Pnnm | 58 | -0.000545 | 2025-11-18 11:04:00 | 1,064 | 5.443495 | 5.22216 | 3.443243 | 0.221336 | 1.778917 | 2.000252 | 2.000252 | -138.953353 | 2.405357 | 3.683294 | 3.567117 | -138.524902 | 0.009585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.923970051862487, 0.0, -0.0007566602585593], [0.0008560330414316, 5.409521702163423, -3.36793498952e-05], [0.0, 0.0, 6.086344]], "pbc": [true, true, true], "a": 4.923970110000001, "b": 5.40952177, "c": 6.086344, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.923970051862487,0.0,-0.0007566602585593332],[0.0008560330414316024,5.409521702163423,-0.00003367934989516407],[0.0,0.0,6.086344]],"pbc":[true,true,true],"a":4.923970110000001,"b":5.40952177,"c":6.086344,"alpha":90.00035672,"b... | 3.218589 | 3.683294 | [
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cd-251023-944443b60fc04ad48f92397d3d2ebece | La2 Te2 F2 | La2 Te2 F2 | P6_3/mmc | 194 | 0.002177 | 2025-11-18 00:26:47 | 1,064 | 2.764919 | 2.766738 | 3.035078 | 0.001819 | 0.26834 | 0.270159 | 0.270159 | -36.118965 | 0.100889 | 0.101184 | 0.062437 | -36.412189 | 0.001313 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.309515767188524, 0.0, -0.0001556669636361], [-2.1547819838478808, 3.7321068106217212, -4.46053819173e-05], [0.0, 0.0, 9.12451846]], "pbc": [true, true, true], "a": 4.30951577, "b": 4.309490299999999, "c": 9.12451846, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.309515767188524,0.0,-0.00015566696363606553],[-2.1547819838478808,3.7321068106217212,-0.000044605381917312693],[0.0,0.0,9.12451846]],"pbc":[true,true,true],"a":4.30951577,"b":4.309490299999999,"c":9.12451846,"alpha":90.000593... | 0.08817 | 0.101184 | [
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cd-251030-579b0e6c0e274db8b4811f4aaebd3da4 | Cs1 Rb4 Br3 | Cs1 Rb4 Br3 | Pm | 6 | -0.013077 | 2025-11-18 09:22:13 | 1,064 | 1.600347 | 1.069162 | 1.705125 | 0.531185 | 0.635963 | 0.104778 | 0.635963 | -17.742366 | 0.106352 | 1.227643 | 1.864203 | -21.075748 | 0.039158 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.134357749833095, 0.0, 0.0018859819582261], [0.0011772806369377, 12.41568272890038, 1.8427852063734187], [0.0, 0.0, 8.9105303]], "pbc": [true, true, true], "a": 4.13435818, "b": 12.551694560000001, "c": 8.9105303, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.134357749833095,0.0,0.0018859819582260542],[0.0011772806369377065,12.41568272890038,1.8427852063734187],[0.0,0.0,8.9105303]],"pbc":[true,true,true],"a":4.13435818,"b":12.551694560000001,"c":8.9105303,"alpha":81.55756632,"beta... | 1.066066 | 1.864203 | [
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cd-251023-88121370fd46489dbb7cf12d9e2438b2 | Hf2 Ta1 C2 N1 | Hf2 Ta1 C2 N1 | P-3m1 | 164 | 0.000009 | 2025-11-17 19:02:43 | 1,064 | 2.535758 | 2.574021 | 3.968665 | 0.038263 | 1.394644 | 1.432907 | 1.432907 | -65.641298 | 1.968011 | 1.939145 | 3.944097 | -65.600723 | 0.006495 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2212188337780847, 0.0, 0.0006531696321141], [-1.6109556533910925, 2.7885793826800116, -0.0021507674486259], [0.0, 0.0, 7.88155273]], "pbc": [true, true, true], "a": 3.2212189000000007, "b": 3.2204592399999994, "c": 7.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2212188337780847,0.0,0.0006531696321141236],[-1.6109556533910925,2.7885793826800116,-0.00215076744862587],[0.0,0.0,7.88155273]],"pbc":[true,true,true],"a":3.2212189000000007,"b":3.2204592399999994,"c":7.88155273,"alpha":90.03... | 2.617084 | 3.944097 | [
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cd-251023-016100219a094485bd394c2df641cd7c | Rb6 O2 | Rb6 O2 | P-31m | 162 | 0.000116 | 2025-11-17 22:51:46 | 1,064 | 1.2329 | 0.564619 | 0.566766 | 0.668281 | 0.002147 | 0.666134 | 0.668281 | -21.387919 | 0.943791 | 1.535283 | 1.539261 | -21.500875 | 0.007309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.745214909441978, 0.0, -0.1225820403730078], [-0.0198955169083183, 6.481586135631314, -3.746094003248929], [0.0, 0.0, 7.48270196]], "pbc": [true, true, true], "a": 7.746184890000001, "b": 7.48629247, "c": 7.48270196, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.745214909441978,0.0,-0.12258204037300777],[-0.019895516908318294,6.481586135631314,-3.746094003248929],[0.0,0.0,7.48270196]],"pbc":[true,true,true],"a":7.746184890000001,"b":7.48629247,"c":7.48270196,"alpha":120.02605407,"bet... | 1.339445 | 1.539261 | [
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cd-251103-57bb4b5147a7495ab09b2a34936c7bf1 | Mo2 Se4 | Mo2 Se4 | P-6m2 | 187 | 0.000001 | 2025-11-18 09:00:44 | 1,064 | 4.410466 | 4.410794 | 2.929854 | 0.000328 | 1.48094 | 1.480612 | 1.48094 | -39.948771 | 0.167057 | 0.167045 | 0.015666 | -39.711315 | 0.001658 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.32717476346251, 0.0, 0.0292894574844404], [-1.6645231953514221, 2.8815598349985274, -0.0301623412231817], [0.0, 0.0, 14.67653593]], "pbc": [true, true, true], "a": 3.32730368, "b": 3.32790239, "c": 14.67653593, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.32717476346251,0.0,0.029289457484440364],[-1.6645231953514221,2.8815598349985274,-0.03016234122318172],[0.0,0.0,14.67653593]],"pbc":[true,true,true],"a":3.32730368,"b":3.32790239,"c":14.67653593,"alpha":90.51930565,"beta":89.... | 0.116589 | 0.167057 | [
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cd-251027-c0ea2efc94e74522a3c9cee1b2ac3055 | Hf1 W7 | Hf1 W7 | P4/mmm | 123 | 0.007264 | 2025-11-18 02:18:16 | 1,064 | 6.765974 | 3.979812 | 4.003961 | 2.786162 | 0.024149 | 2.762013 | 2.786162 | -101.136914 | 1.757471 | 3.390399 | 3.389868 | -100.667625 | 0.001006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2090409899539045, 0.0, 1.72001584832e-05], [-0.0003967454396816, 6.4536828469411365, -0.0001055868750551], [0.0, 0.0, 6.45201635]], "pbc": [true, true, true], "a": 3.20904099, "b": 6.45368286, "c": 6.45201635, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2090409899539045,0.0,0.000017200158483235776],[-0.00039674543968158855,6.4536828469411365,-0.00010558687505512207],[0.0,0.0,6.45201635]],"pbc":[true,true,true],"a":3.20904099,"b":6.45368286,"c":6.45201635,"alpha":90.0009374,"... | 2.845912 | 3.390399 | [
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0.416207489018... | 6 | 6 | 0.929564 | 2.617893 | 0.929163 | 2.617638 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=329-step=6270.ckpt |
cd-251103-72e70c9cc48344169b8334c51b662bf1 | Ta4 Nb4 N8 | Ta4 Nb4 N8 | Pmm2 | 25 | -0.00011 | 2025-11-18 09:27:59 | 1,064 | 4.253956 | 4.609259 | 4.305008 | 0.355303 | 0.304251 | 0.051052 | 0.355303 | -173.514512 | 1.723643 | 1.746387 | 1.555119 | -172.113632 | 0.00337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9652855782285843, 0.0, 0.0002642181269319], [7.54158208512e-05, 5.136462673008096, 0.0005211509024201], [0.0, 0.0, 11.59516309]], "pbc": [true, true, true], "a": 2.9652855899999997, "b": 5.1364627, "c": 11.59516309, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9652855782285843,0.0,0.00026421812693192085],[0.00007541582085122538,5.136462673008096,0.0005211509024201128],[0.0,0.0,11.59516309]],"pbc":[true,true,true],"a":2.9652855899999997,"b":5.1364627,"c":11.59516309,"alpha":89.99418... | 1.67505 | 1.746387 | [
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cd-251023-0f543f6b787542a8b6144009d695fc5b | La7 N7 | La2 N2 | I4mm | 107 | -0.000611 | 2025-11-17 22:23:25 | 1,064 | 2.819405 | 2.948568 | 2.850215 | 0.129163 | 0.098353 | 0.03081 | 0.129163 | -111.127806 | 0.148134 | 0.155414 | 0.362253 | -111.42466 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.830212013139215, 0.0, -0.1155299208118872], [1.4028452054929905, 6.2682423555870574, -0.491682816425433], [0.0, 0.0, 11.04337859]], "pbc": [true, true, true], "a": 3.8319539699999994, "b": 6.442095069999999, "c": 11.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.830212013139215,0.0,-0.11552992081188718],[1.4028452054929905,6.2682423555870574,-0.491682816425433],[0.0,0.0,11.04337859]],"pbc":[true,true,true],"a":3.8319539699999994,"b":6.442095069999999,"c":11.04337859,"alpha":94.377267... | 0.221934 | 0.362253 | [
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cd-251027-e46153285f3141bf810934cf4dc8a7c3 | Ca4 N6 | Ca4 N6 | P2_1/m | 11 | 0.000545 | 2025-11-18 04:04:10 | 1,064 | 3.069997 | 2.451965 | 3.909666 | 0.618031 | 1.4577 | 0.839669 | 1.4577 | -63.230834 | 2.501615 | 1.719661 | 2.809677 | -63.704914 | 0.053589 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5558268210468866, 0.0, 0.0290568781785826], [-0.0021513359422072, 5.100761498533546, 0.0190002784862721], [0.0, 0.0, 8.42448166]], "pbc": [true, true, true], "a": 3.55594554, "b": 5.100797340000001, "c": 8.42448166, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5558268210468866,0.0,0.029056878178582643],[-0.002151335942207166,5.100761498533546,0.019000278486272112],[0.0,0.0,8.42448166]],"pbc":[true,true,true],"a":3.55594554,"b":5.100797340000001,"c":8.42448166,"alpha":89.78657488000... | 2.343651 | 2.809677 | [
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0.08... | 6 | 6 | 0.340744 | 1.63571 | 0.364752 | 1.801273 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=624-step=11875.ckpt |
cd-251027-05c81ba36468453f9f65904f506a469d | Rb4 O1 F2 | Rb8 O2 F4 | Cmmm | 65 | -0.000289 | 2025-11-18 02:39:45 | 1,064 | 1.946822 | 2.00353 | 2.017889 | 0.056708 | 0.014359 | 0.071067 | 0.071067 | -25.653455 | 0.219357 | 0.117193 | 0.189678 | -26.013132 | 0.002808 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.579480200752333, 0.0, 2.0784340513288493], [-2.3832663112789247, 6.724217901839525, -4.152958938142219], [0.0, 0.0, 8.25629099]], "pbc": [true, true, true], "a": 4.13915047, "b": 8.25482481, "c": 8.25629099, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.579480200752333,0.0,2.0784340513288493],[-2.3832663112789247,6.724217901839525,-4.152958938142219],[0.0,0.0,8.25629099]],"pbc":[true,true,true],"a":4.13915047,"b":8.25482481,"c":8.25629099,"alpha":120.20495840999999,"beta":59... | 0.17541 | 0.219357 | [
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cd-251023-e384b3de79b045c7903e32531a4d6792 | Rb5 Te3 S6 | Rb5 Te3 S6 | P1 | 1 | 0.003043 | 2025-11-17 20:20:43 | 1,064 | 2.71002 | 2.244733 | 2.430417 | 0.465287 | 0.185684 | 0.279603 | 0.465287 | -48.465281 | 0.881709 | 0.11282 | 0.09449 | -49.03566 | 0.048068 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.5181823072241185, 0.0, -0.4348728168993243], [0.5351260903719021, 6.782854373504021, -0.486379703901419], [0.0, 0.0, 12.03303997]], "pbc": [true, true, true], "a": 6.532672879999999, "b": 6.82129303, "c": 12.03303997,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.5181823072241185,0.0,-0.43487281689932433],[0.5351260903719021,6.782854373504021,-0.486379703901419],[0.0,0.0,12.03303997]],"pbc":[true,true,true],"a":6.532672879999999,"b":6.82129303,"c":12.03303997,"alpha":94.08883947,"beta... | 0.363006 | 0.881709 | [
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cd-251023-079aa9d5018b4ca5aa1ab767291eeca7 | Cs4 Te2 S4 | Cs8 Te4 S8 | Cmc2_1 | 36 | 0.003829 | 2025-11-17 18:55:20 | 1,064 | 2.305013 | 2.509932 | 2.541242 | 0.204919 | 0.03131 | 0.236228 | 0.236228 | -34.557082 | 0.024208 | 0.032531 | 0.130035 | -34.089798 | 0.010803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.024267137274135, 0.0, 0.0118424138636197], [2.4564764283612894, 6.581839045094794, 0.0109036394578288], [0.0, 0.0, 8.39287893]], "pbc": [true, true, true], "a": 7.02427712, "b": 7.0253114199999995, "c": 8.39287893, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.024267137274135,0.0,0.011842413863619696],[2.4564764283612894,6.581839045094794,0.0109036394578288],[0.0,0.0,8.39287893]],"pbc":[true,true,true],"a":7.02427712,"b":7.0253114199999995,"c":8.39287893,"alpha":89.91107401000001,"... | 0.062258 | 0.130035 | [
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cd-251105-8f55972c17ff437d806163facb67e165 | K2 Sb2 P4 S12 | K2 Sb2 P4 S12 | P-1 | 2 | 0.00143 | 2025-11-18 11:36:35 | 1,064 | 2.503562 | 2.806917 | 2.832359 | 0.303355 | 0.025442 | 0.328797 | 0.328797 | -90.324133 | 0.014919 | 0.021999 | 0.023602 | -90.455818 | 0.019655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.086489499706332, 0.0, 0.3606349235239055], [-1.3705173643430513, 5.824414283645657, -1.4227708964743822], [0.0, 0.0, 13.2541229]], "pbc": [true, true, true], "a": 7.09566001, "b": 6.15031679, "c": 13.2541229, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.086489499706332,0.0,0.36063492352390547],[-1.3705173643430513,5.824414283645657,-1.4227708964743822],[0.0,0.0,13.2541229]],"pbc":[true,true,true],"a":7.09566001,"b":6.15031679,"c":13.2541229,"alpha":103.3755605,"beta":87.0867... | 0.020173 | 0.023602 | [
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cd-251023-e47cb0cc81f94dfaabccbc24b2ee4986 | K1 Rb1 Sb1 F5 | K2 Rb2 Sb2 F10 | Cm | 8 | 0.000896 | 2025-11-17 22:45:27 | 1,064 | 1.555957 | 1.599814 | 1.616107 | 0.043857 | 0.016294 | 0.06015 | 0.06015 | -36.142774 | 0.001446 | 0.001813 | 0.001825 | -36.62151 | 0.033628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.468484345381604, 0.0, 0.0021236193300367], [-0.6028049050847655, 5.61948394986433, -3.175715329256738], [0.0, 0.0, 6.3727023]], "pbc": [true, true, true], "a": 4.46848485, "b": 6.48283437, "c": 6.3727023, "alpha": 119... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.468484345381604,0.0,0.002123619330036728],[-0.6028049050847655,5.61948394986433,-3.175715329256738],[0.0,0.0,6.3727023]],"pbc":[true,true,true],"a":4.46848485,"b":6.48283437,"c":6.3727023,"alpha":119.33172574000001,"beta":89.... | 0.001695 | 0.001825 | [
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cd-251027-3c7a66c3ede143e19ee2b3ff49618853 | Mo2 W4 | Mo2 W4 | I4/mmm | 139 | 0.000002 | 2025-11-18 02:18:16 | 1,064 | 3.812079 | 5.274567 | 3.85041 | 1.462488 | 1.424156 | 0.038331 | 1.462488 | -73.981095 | 1.326442 | 1.136994 | 1.32769 | -73.565559 | 0.000982 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.183385939999198, 0.0, -2.25964822e-06], [-1.5916708298193394, 4.776072804897214, -1.591691452823804], [0.0, 0.0, 6.36666064]], "pbc": [true, true, true], "a": 3.18338594, "b": 5.279940260000001, "c": 6.36666064, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.183385939999198,0.0,-2.2596482199759688e-6],[-1.5916708298193394,4.776072804897214,-1.591691452823804],[0.0,0.0,6.36666064]],"pbc":[true,true,true],"a":3.18338594,"b":5.279940260000001,"c":6.36666064,"alpha":107.5453227600000... | 1.263708 | 1.32769 | [
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0.4838334665776... | 6 | 6 | 1.068281 | 2.377737 | 1.068437 | 2.378014 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=329-step=6270.ckpt |
cd-251023-3c7b0eaae1614c919119be9579f4445c | Na3 Ag3 Se3 | Na3 Ag3 Se3 | P-62m | 189 | 0.001105 | 2025-11-17 21:19:29 | 1,064 | 2.646574 | 3.154657 | 3.15557 | 0.508083 | 0.000913 | 0.508996 | 0.508996 | -28.324557 | 1.239055 | 0.626946 | 0.625877 | -28.437078 | 0.006698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.470064613796813, 0.0, -0.0004840040085862], [0.0019473187779362, 6.203494229710416, -3.580463767664897], [0.0, 0.0, 7.16360228]], "pbc": [true, true, true], "a": 4.47006464, "b": 7.16261581, "c": 7.16360228, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.470064613796813,0.0,-0.0004840040085861849],[0.0019473187779361766,6.203494229710416,-3.580463767664897],[0.0,0.0,7.16360228]],"pbc":[true,true,true],"a":4.47006464,"b":7.16261581,"c":7.16360228,"alpha":119.9922032,"beta":90.... | 0.830626 | 1.239055 | [
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0.025... | 6 | 6 | 0.191237 | 0.48211 | 0.189608 | 0.478747 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251105-0088f94050bc4c808dc77dd7c9dbfa9e | Ca1 W1 N2 | Ca1 W1 N2 | P-6m2 | 187 | -0.002552 | 2025-11-18 10:51:15 | 1,064 | 4.126541 | 4.127089 | 3.246844 | 0.000548 | 0.880245 | 0.879698 | 0.880245 | -35.213607 | 0.080273 | 0.080396 | 0.024393 | -34.988941 | 0.003447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.020231076845235, 0.0, 0.0006647470158742], [1.5100575595697872, 2.6156979084454943, 0.0006079921936493], [0.0, 0.0, 5.78605135]], "pbc": [true, true, true], "a": 3.02023115, "b": 3.02028968, "c": 5.78605135, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.020231076845235,0.0,0.0006647470158741942],[1.5100575595697872,2.6156979084454943,0.0006079921936493144],[0.0,0.0,5.78605135]],"pbc":[true,true,true],"a":3.02023115,"b":3.02028968,"c":5.78605135,"alpha":89.98846621000001,"bet... | 0.061687 | 0.080396 | [
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0.1627497991... | 6 | 6 | 0.83756 | 0.323006 | 0.831507 | 0.331297 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251104-da459b0966dd4fc89d60968435818be5 | Na3 Mo2 N5 | Na6 Mo4 N10 | C2 | 5 | 0.000974 | 2025-11-18 10:11:23 | 1,064 | 2.936958 | 2.721875 | 2.948728 | 0.215082 | 0.226852 | 0.01177 | 0.226852 | -71.075386 | 0.026848 | 0.01747 | 0.037355 | -70.842377 | 0.019194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1946254966170735, 0.0, -0.6981619178805587], [-0.3449176010003873, 5.312892975281873, -1.7850218261838604], [0.0, 0.0, 8.85388674]], "pbc": [true, true, true], "a": 3.27002479, "b": 5.6153453, "c": 8.85388674, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1946254966170735,0.0,-0.6981619178805587],[-0.34491760100038726,5.312892975281873,-1.7850218261838604],[0.0,0.0,8.85388674]],"pbc":[true,true,true],"a":3.27002479,"b":5.6153453,"c":8.85388674,"alpha":108.53493532,"beta":102.3... | 0.027224 | 0.037355 | [
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0.014940... | 6 | 6 | 0.160838 | 0.214898 | 0.164656 | 0.21428 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-ec5d76ac18f54ffabeb234f3fe88012e | K2 Ge2 As2 | K2 Ge2 As2 | P3m1 | 156 | 0.004432 | 2025-11-17 21:56:57 | 1,064 | 4.295909 | 4.29099 | 2.451316 | 0.004919 | 1.839675 | 1.844593 | 1.844593 | -22.326532 | 0.693567 | 0.699069 | 1.846009 | -22.681549 | 0.002008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.95241456466648, 0.0, 0.0019986433857756], [-1.976810020806751, 3.422050996801549, -0.004620464260617], [0.0, 0.0, 12.63501638]], "pbc": [true, true, true], "a": 3.95241507, "b": 3.9519909199999996, "c": 12.63501638, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.95241456466648,0.0,0.0019986433857756237],[-1.976810020806751,3.422050996801549,-0.004620464260616984],[0.0,0.0,12.63501638]],"pbc":[true,true,true],"a":3.95241507,"b":3.9519909199999996,"c":12.63501638,"alpha":90.06698729000... | 1.079548 | 1.846009 | [
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cd-251105-2afeb453bc4943d69867c23ccd2f0c52 | La8 As7 S1 | La8 As7 S1 | Pmmm | 47 | 0.00011 | 2025-11-18 11:21:16 | 1,064 | 3.859424 | 3.878039 | 3.416062 | 0.018615 | 0.461977 | 0.443362 | 0.461977 | -102.59099 | 0.739696 | 0.619179 | 0.382985 | -102.795769 | 0.00232 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.358466329713326, 0.0, 4.99891296191e-05], [0.000204678617098, 8.713052445178878, -0.0006250136733513], [0.0, 0.0, 12.32290009]], "pbc": [true, true, true], "a": 4.35846633, "b": 8.713052469999997, "c": 12.32290009, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.358466329713326,0.0,0.000049989129619130837],[0.00020467861709797222,8.713052445178878,-0.0006250136733513191],[0.0,0.0,12.32290009]],"pbc":[true,true,true],"a":4.35846633,"b":8.713052469999997,"c":12.32290009,"alpha":90.0041... | 0.58062 | 0.739696 | [
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0.05936... | 6 | 6 | 0.294264 | 0.506839 | 0.293442 | 0.505127 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251027-ad7600c6eb854c3aa4695e83a5f5c910 | Rb2 Na2 W2 N5 | Rb2 Na2 W2 N5 | Pm | 6 | 0.010869 | 2025-11-18 02:52:25 | 1,064 | 2.513321 | 2.373387 | 1.72384 | 0.139934 | 0.649547 | 0.789482 | 0.789482 | -75.900911 | 0.305751 | 0.515719 | 1.774295 | -76.124046 | 0.016711 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.368517689093653, 0.0, 0.0088443892748032], [0.0037342510885979, 6.055523794400143, -1.2086923578537543], [0.0, 0.0, 9.58418879]], "pbc": [true, true, true], "a": 3.3685293, "b": 6.174975269999999, "c": 9.58418879, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.368517689093653,0.0,0.008844389274803174],[0.0037342510885979437,6.055523794400143,-1.2086923578537543],[0.0,0.0,9.58418879]],"pbc":[true,true,true],"a":3.3685293,"b":6.174975269999999,"c":9.58418879,"alpha":101.2879811,"beta... | 0.865255 | 1.774295 | [
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0.02950... | 6 | 6 | 0.571443 | 1.099032 | 0.569245 | 1.127108 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=374-step=7125.ckpt |
cd-251027-e85939b867d74d7db9e4b0cf5084bb14 | Rb4 Se4 O10 | Rb2 Se2 O5 | P1 | 1 | 0.000385 | 2025-11-18 03:29:07 | 1,064 | 1.812019 | 1.921883 | 1.817391 | 0.109865 | 0.104492 | 0.005372 | 0.109865 | -89.959095 | 0.003339 | 0.005932 | 0.003026 | -90.125427 | 0.03592 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.862711663326809, 0.0, 0.0066056654658833], [0.5641974574819083, 7.81543798484098, 0.2471946376533198], [0.0, 0.0, 10.03088953]], "pbc": [true, true, true], "a": 4.862716150000001, "b": 7.839674409999999, "c": 10.03088... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.862711663326809,0.0,0.006605665465883276],[0.5641974574819083,7.81543798484098,0.24719463765331975],[0.0,0.0,10.03088953]],"pbc":[true,true,true],"a":4.862716150000001,"b":7.839674409999999,"c":10.03088953,"alpha":88.19309366... | 0.004099 | 0.005932 | [
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cd-251027-a4ae5e6b813c4a8c8115a0c8ad6668fc | Rb4 S8 | Rb2 S4 | P-1 | 2 | -0.00055 | 2025-11-18 02:04:39 | 1,064 | 2.225471 | 2.535823 | 1.842233 | 0.310352 | 0.69359 | 0.383238 | 0.69359 | -44.365748 | 0.047114 | 0.019954 | 0.047144 | -44.758896 | 0.062452 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.35275118698279, 0.0, 0.044758026319168], [1.3039348973181004, 7.814953085298825, 0.0675022115871703], [0.0, 0.0, 8.88763794]], "pbc": [true, true, true], "a": 5.352938309999999, "b": 7.923275490000001, "c": 8.88763794... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.35275118698279,0.0,0.04475802631916804],[1.3039348973181004,7.814953085298825,0.06750221158717029],[0.0,0.0,8.88763794]],"pbc":[true,true,true],"a":5.352938309999999,"b":7.923275490000001,"c":8.88763794,"alpha":89.51186366999... | 0.038071 | 0.047144 | [
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cd-251029-0a2625dbe610464e936630c4a4c4c58d | La7 Br3 N6 | La7 Br3 N6 | P1 | 1 | 0.001528 | 2025-11-18 06:08:45 | 1,064 | 2.334118 | 2.276704 | 2.312249 | 0.057414 | 0.035545 | 0.021869 | 0.057414 | -113.505455 | 0.014309 | 0.019524 | 0.017169 | -113.966576 | 0.043893 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.90222520302373, 0.0, -0.0989131016777723], [1.8064864694969678, 7.123789530008767, -1.7414312422352474], [0.0, 0.0, 13.96354016]], "pbc": [true, true, true], "a": 3.90347862, "b": 7.55277124, "c": 13.96354016, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.90222520302373,0.0,-0.09891310167777234],[1.8064864694969678,7.123789530008767,-1.7414312422352474],[0.0,0.0,13.96354016]],"pbc":[true,true,true],"a":3.90347862,"b":7.55277124,"c":13.96354016,"alpha":103.33054484999998,"beta"... | 0.017001 | 0.019524 | [
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-0... | 6 | 6 | 0.082119 | 0.26909 | 0.079856 | 0.267058 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251103-0c6b752d15054ccf81193adfa01ffd5a | Ta8 Nb2 N10 | Ta8 Nb2 N10 | Pmn2_1 | 31 | -0.000037 | 2025-11-18 09:33:30 | 1,064 | 5.725166 | 5.868321 | 4.250453 | 0.143155 | 1.617868 | 1.474713 | 1.617868 | -222.141813 | 1.216812 | 1.29232 | 1.776528 | -220.858154 | 0.002698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9580821299999305, 0.0, 6.417394299e-07], [-3.06872532909e-05, 5.123406419739398, -4.15768677773e-05], [0.0, 0.0, 14.50044368]], "pbc": [true, true, true], "a": 2.95808213, "b": 5.12340642, "c": 14.50044368, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9580821299999305,0.0,6.41739429873284e-7],[-0.000030687253290871105,5.123406419739398,-0.00004157686777727434],[0.0,0.0,14.50044368]],"pbc":[true,true,true],"a":2.95808213,"b":5.12340642,"c":14.50044368,"alpha":90.00046496,"b... | 1.428553 | 1.776528 | [
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0.14112541... | 6 | 6 | 1.216407 | 2.301998 | 1.216211 | 2.301703 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251101-0801d9e943e6452aab161559e1fabe2b | La3 N2 F1 | La3 N2 F1 | P-3m1 | 164 | 0.003536 | 2025-11-18 08:05:50 | 1,064 | 1.735143 | 1.756608 | 2.241545 | 0.021466 | 0.484937 | 0.506403 | 0.506403 | -44.227003 | 1.856965 | 1.829719 | 2.194089 | -44.392391 | 0.015718 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7359648412841735, 0.0, 0.0030423016102014], [-1.8690937923673947, 3.2353411228472204, -0.0079719884858359], [0.0, 0.0, 9.39882534]], "pbc": [true, true, true], "a": 3.7359660800000003, "b": 3.73644314, "c": 9.39882534... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7359648412841735,0.0,0.0030423016102014452],[-1.8690937923673947,3.2353411228472204,-0.00797198848583591],[0.0,0.0,9.39882534]],"pbc":[true,true,true],"a":3.7359660800000003,"b":3.73644314,"c":9.39882534,"alpha":90.12224504,"... | 1.960258 | 2.194089 | [
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cd-251101-5581205ff93748589e14ca2efee616ee | Li1 W1 N2 | Li1 W1 N2 | P-6m2 | 187 | 0.004025 | 2025-11-18 07:36:43 | 1,064 | 3.364527 | 3.362961 | 1.716826 | 0.001566 | 1.646135 | 1.647701 | 1.647701 | -33.811721 | 0.449157 | 0.449232 | 1.01143 | -34.110817 | 0.00043 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9138763943813677, 0.0, 0.0283269607491516], [-1.4564835970987964, 2.5233159755261445, -0.0207568392948578], [0.0, 0.0, 5.39844591]], "pbc": [true, true, true], "a": 2.9140140799999994, "b": 2.91357149, "c": 5.39844591... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9138763943813677,0.0,0.028326960749151614],[-1.4564835970987964,2.5233159755261445,-0.020756839294857825],[0.0,0.0,5.39844591]],"pbc":[true,true,true],"a":2.9140140799999994,"b":2.91357149,"c":5.39844591,"alpha":90.40818952,"... | 0.636606 | 1.01143 | [
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cd-251023-282048396d214d6a8a974ca571263d32 | Ba1 In1 As1 O1 | Ba1 In1 As1 O1 | P3m1 | 156 | 0.004902 | 2025-11-17 21:53:28 | 1,064 | 2.904297 | 2.921759 | 2.608387 | 0.017462 | 0.313371 | 0.29591 | 0.313371 | -19.783174 | 1.800539 | 1.807422 | 0.026166 | -19.986189 | 0.006474 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3522929570693405, 0.0, 0.0042886117717312], [-2.1775608328775538, 3.7677510245063672, -0.0105900202561474], [0.0, 0.0, 6.49504765]], "pbc": [true, true, true], "a": 4.352295070000001, "b": 4.351761840000001, "c": 6.49... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3522929570693405,0.0,0.004288611771731177],[-2.1775608328775538,3.7677510245063672,-0.010590020256147411],[0.0,0.0,6.49504765]],"pbc":[true,true,true],"a":4.352295070000001,"b":4.351761840000001,"c":6.49504765,"alpha":90.1394... | 1.211375 | 1.807422 | [
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cd-251023-73675e9d44f44af79728d627385a1e7f | La4 Mo2 N8 | La4 Mo2 N8 | P-1 | 2 | -0.000622 | 2025-11-17 20:15:39 | 1,064 | 2.799713 | 2.828164 | 2.773413 | 0.028452 | 0.054751 | 0.0263 | 0.054751 | -122.83942 | 0.022181 | 0.026713 | 0.02048 | -123.066643 | 0.00923 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.296457040264785, 0.0, -0.9346793144060265], [1.711277652483532, 5.917634961844627, -0.5374365713601504], [0.0, 0.0, 8.01018622]], "pbc": [true, true, true], "a": 5.37829737, "b": 6.18350328, "c": 8.01018622, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.296457040264785,0.0,-0.9346793144060265],[1.711277652483532,5.917634961844627,-0.5374365713601504],[0.0,0.0,8.01018622]],"pbc":[true,true,true],"a":5.37829737,"b":6.18350328,"c":8.01018622,"alpha":94.98612958,"beta":100.00808... | 0.023125 | 0.026713 | [
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cd-251029-12284983310f424dac4f7f43586fbe26 | K1 Sn2 Se2 | K3 Sn6 Se6 | R-3m | 166 | 0.00006 | 2025-11-18 04:37:21 | 1,064 | 1.877184 | 2.092732 | 3.262363 | 0.215548 | 1.169631 | 1.385178 | 1.385178 | -18.348847 | 1.276566 | 1.138344 | 0.305469 | -19.278351 | 0.027352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.186449146025213, 0.0, 0.939302353749122], [1.984801998130151, 3.684852663924213, 0.939587733342004], [0.0, 0.0, 9.73178287]], "pbc": [true, true, true], "a": 4.29052973, "b": 4.28956912, "c": 9.73178287, "alpha": 77.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.186449146025213,0.0,0.939302353749122],[1.984801998130151,3.684852663924213,0.939587733342004],[0.0,0.0,9.73178287]],"pbc":[true,true,true],"a":4.29052973,"b":4.28956912,"c":9.73178287,"alpha":77.34733913,"beta":77.35412463,"... | 0.906793 | 1.276566 | [
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0.0750284... | 6 | 6 | 1.126013 | 1.582272 | 0.989759 | 1.558925 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251027-0b33e0220a154d5785fa8d08bfb55bfa | Ca1 W1 N2 | Ca1 W1 N2 | P-6m2 | 187 | -0.002552 | 2025-11-18 02:32:19 | 1,064 | 4.126942 | 4.127235 | 3.246859 | 0.000293 | 0.880375 | 0.880083 | 0.880375 | -35.213599 | 0.080326 | 0.080417 | 0.024408 | -34.988945 | 0.003464 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.020260853022259, 0.0, 0.0008405989509402], [-1.5103937671370098, 2.615826310976779, -0.0006343066357669], [0.0, 0.0, 5.78600673]], "pbc": [true, true, true], "a": 3.0202609699999994, "b": 3.02056899, "c": 5.78600673, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.020260853022259,0.0,0.0008405989509402182],[-1.5103937671370098,2.615826310976779,-0.0006343066357669152],[0.0,0.0,5.78600673]],"pbc":[true,true,true],"a":3.0202609699999994,"b":3.02056899,"c":5.78600673,"alpha":90.01203187,"... | 0.061717 | 0.080417 | [
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0.162731543... | 6 | 6 | 0.837546 | 0.322966 | 0.831463 | 0.3313 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=334-step=6365.ckpt |
cd-251027-2d4a6f7877334f26831978527598bed7 | Li1 W2 N3 | Li1 W2 N3 | P-6m2 | 187 | 0.001843 | 2025-11-18 04:03:56 | 1,064 | 3.57293 | 3.675029 | 3.092324 | 0.102099 | 0.582706 | 0.480607 | 0.582706 | -56.560372 | 0.506489 | 0.364609 | 0.500465 | -56.358322 | 0.009059 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9093155422623864, 0.0, 0.0100324200959156], [-1.455071144318889, 2.5191242606284807, -0.0029911264772304], [0.0, 0.0, 8.39704067]], "pbc": [true, true, true], "a": 2.9093328399999994, "b": 2.90916277, "c": 8.39704067,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9093155422623864,0.0,0.010032420095915633],[-1.455071144318889,2.5191242606284807,-0.002991126477230396],[0.0,0.0,8.39704067]],"pbc":[true,true,true],"a":2.9093328399999994,"b":2.90916277,"c":8.39704067,"alpha":90.05891006,"b... | 0.457188 | 0.506489 | [
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cd-251023-d5d198ec7f0a4f6c94aa295716981e86 | Li2 Hf4 Se8 | Li1 Hf2 Se4 | P-3m1 | 164 | -0.000095 | 2025-11-17 20:22:22 | 1,064 | 3.429053 | 3.290891 | 2.950243 | 0.138162 | 0.340648 | 0.47881 | 0.47881 | -90.305917 | 0.075531 | 0.066806 | 0.030557 | -90.210785 | 0.00168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7408125691299765, 0.0, 0.004436574154189], [-0.0003294297533744, 6.478714409926604, -0.0104027208881511], [0.0, 0.0, 13.41048019]], "pbc": [true, true, true], "a": 3.7408152, "b": 6.478722769999999, "c": 13.41048019, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7408125691299765,0.0,0.004436574154189019],[-0.00032942975337443934,6.478714409926604,-0.010402720888151095],[0.0,0.0,13.41048019]],"pbc":[true,true,true],"a":3.7408152,"b":6.478722769999999,"c":13.41048019,"alpha":90.0919984... | 0.057631 | 0.075531 | [
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0.07001794... | 6 | 6 | 0.51453 | 0.78871 | 0.517266 | 0.790981 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-c58dad27abe84933a746b87023fa49e1 | Rb1 Na1 P2 Pd1 | Rb2 Na2 P4 Pd2 | Amm2 | 38 | 0.009777 | 2025-11-17 19:47:26 | 1,064 | 4.807651 | 2.681324 | 2.587804 | 2.126328 | 0.09352 | 2.219847 | 2.219847 | -20.315082 | 5.391708 | 0.501096 | 0.551027 | -20.492134 | 0.034758 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.285139542015099, 0.0, -0.0287431196343356], [0.0404061322462281, 5.479876752851527, -1.741152800116123], [0.0, 0.0, 5.72725723]], "pbc": [true, true, true], "a": 4.28523594, "b": 5.74998217, "c": 5.72725723, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.285139542015099,0.0,-0.02874311963433564],[0.040406132246228056,5.479876752851527,-1.741152800116123],[0.0,0.0,5.72725723]],"pbc":[true,true,true],"a":4.28523594,"b":5.74998217,"c":5.72725723,"alpha":107.62646397999998,"beta"... | 2.147943 | 5.391708 | [
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cd-251101-1e288c3dc70a4b9fb094d600ca984951 | Be1 Mo1 N2 | Be3 Mo3 N6 | R3m | 160 | null | 2025-11-18 08:30:09 | 1,064 | 3.874435 | 3.803345 | 3.178921 | 0.07109 | 0.624424 | 0.695513 | 0.695513 | -34.395769 | 0.42361 | 0.389144 | 0.061169 | -33.961163 | 0.006287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8476684952969284, 0.0, -0.0013598873194266], [-1.4240503243916902, 2.345949874055798, -0.7603907131237947], [0.0, 0.0, 5.31123855]], "pbc": [true, true, true], "a": 2.8476688200000004, "b": 2.8477349199999997, "c": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.8476684952969284,0.0,-0.0013598873194266294],[-1.4240503243916902,2.345949874055798,-0.7603907131237947],[0.0,0.0,5.31123855]],"pbc":[true,true,true],"a":2.8476688200000004,"b":2.8477349199999997,"c":5.31123855,"alpha":105.48... | 0.291308 | 0.42361 | [
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cd-251030-8c97770a22fd478b8d11452f5a2239dc | Ba2 Sn1 As2 F2 | Ba2 Sn1 As2 F2 | P-4m2 | 115 | null | 2025-11-18 07:08:28 | 1,064 | 3.006377 | 3.007955 | 2.902059 | 0.001579 | 0.105896 | 0.104317 | 0.105896 | -34.345942 | 0.107704 | 0.107216 | 0.093537 | -35.097019 | 0.00585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.29959647271577, 0.0, -0.0051524908836715], [0.0008967525823641, 4.300543977667195, -0.001240239204147], [0.0, 0.0, 10.18357457]], "pbc": [true, true, true], "a": 4.299599560000001, "b": 4.30054425, "c": 10.18357457, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.29959647271577,0.0,-0.005152490883671505],[0.0008967525823641309,4.300543977667195,-0.0012402392041470168],[0.0,0.0,10.18357457]],"pbc":[true,true,true],"a":4.299599560000001,"b":4.30054425,"c":10.18357457,"alpha":90.0165236,... | 0.102819 | 0.107704 | [
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cd-251023-98e5dfc746b942df97c3431089cae61a | La3 As1 S2 | La6 As2 S4 | Immm | 71 | 0.00001 | 2025-11-18 00:32:48 | 1,064 | 2.542511 | 2.620673 | 2.297741 | 0.078162 | 0.322932 | 0.24477 | 0.322932 | -39.506437 | 0.227728 | 0.230055 | 0.37711 | -39.668629 | 0.00334 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.062921218219946, 0.0, -1.228774396936251], [-0.7406535618269572, 5.4175386237440675, -2.450232421755954], [0.0, 0.0, 7.32777477]], "pbc": [true, true, true], "a": 4.24466905, "b": 5.991822040000001, "c": 7.32777477, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.062921218219946,0.0,-1.228774396936251],[-0.7406535618269572,5.4175386237440675,-2.450232421755954],[0.0,0.0,7.32777477]],"pbc":[true,true,true],"a":4.24466905,"b":5.991822040000001,"c":7.32777477,"alpha":114.13760152000002,"... | 0.278298 | 0.37711 | [
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cd-251023-304433b06b3845c28b0099cc4d5963c4 | Rb4 Ge4 P4 | Rb8 Ge8 P8 | C2/m | 12 | -0.000487 | 2025-11-17 23:38:20 | 1,064 | 2.794236 | 2.507178 | 2.916267 | 0.287059 | 0.409089 | 0.122031 | 0.409089 | -46.194657 | 0.694591 | 0.847726 | 1.511196 | -47.358387 | 0.04457 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.800671288243912, 0.0, -0.0010007613004528], [-1.9011844077147457, 7.049216048479276, 0.8348462185903155], [0.0, 0.0, 13.30276556]], "pbc": [true, true, true], "a": 3.8006714200000005, "b": 7.34866772, "c": 13.30276556... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.800671288243912,0.0,-0.0010007613004528251],[-1.9011844077147457,7.049216048479276,0.8348462185903155],[0.0,0.0,13.30276556]],"pbc":[true,true,true],"a":3.8006714200000005,"b":7.34866772,"c":13.30276556,"alpha":83.47682342,"b... | 1.017837 | 1.511196 | [
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0.039311... | 6 | 6 | 0.328661 | 0.303025 | 0.336253 | 0.310481 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-8ad32831cf4044c988c5699eab6b33b7 | Rb4 I2 Br2 | Rb6 I3 Br3 | R-3m | 166 | 0.000046 | 2025-11-17 18:38:14 | 1,064 | 1.708071 | 1.710733 | 1.723139 | 0.002662 | 0.012406 | 0.015068 | 0.015068 | -23.135387 | 0.00243 | 0.002455 | 0.002524 | -23.235744 | 0.014372 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.975882905029462, 0.0, -0.0118729385640248], [0.0268159048140238, 8.239399600212963, -2.706461273201677], [0.0, 0.0, 9.21646149]], "pbc": [true, true, true], "a": 4.97589707, "b": 8.67256349, "c": 9.21646149, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.975882905029462,0.0,-0.011872938564024818],[0.026815904814023753,8.239399600212963,-2.706461273201677],[0.0,0.0,9.21646149]],"pbc":[true,true,true],"a":4.97589707,"b":8.67256349,"c":9.21646149,"alpha":108.18412269999999,"beta... | 0.00247 | 0.002524 | [
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cd-251023-694a61d1d982424585cff45625264652 | Cl4 | Cl6 | R-3m | 166 | -0.002823 | 2025-11-18 00:12:47 | 1,064 | 1.560321 | 1.837065 | 1.463729 | 0.276744 | 0.373336 | 0.096593 | 0.373336 | -7.122071 | 0.001538 | 0.00264 | 0.001196 | -7.375216 | 0.004566 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.454355800891106, 0.0, -0.0515185808964894], [-2.2101533155961195, 4.647945096028825, 0.0024501598538445], [0.0, 0.0, 7.10906202]], "pbc": [true, true, true], "a": 4.45465372, "b": 5.14666662, "c": 7.10906202, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.454355800891106,0.0,-0.05151858089648939],[-2.2101533155961195,4.647945096028825,0.002450159853844545],[0.0,0.0,7.10906202]],"pbc":[true,true,true],"a":4.45465372,"b":5.14666662,"c":7.10906202,"alpha":89.97272335,"beta":90.66... | 0.001791 | 0.00264 | [
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cd-251103-e69d4e1324a14e5e9ebe9c983c28a012 | Hg4 I1 Br2 Cl1 | Hg4 I1 Br2 Cl1 | Pm | 6 | null | 2025-11-18 09:18:41 | 1,064 | 2.308395 | 2.14706 | 3.179749 | 0.161335 | 1.032689 | 0.871353 | 1.032689 | -10.576242 | 0.013754 | 0.008197 | 0.034673 | -10.945686 | 0.013175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.39672868733154, 0.0, -1.7293801538054314], [-0.0065805383757129, 5.363224161392009, -0.006377282730954], [0.0, 0.0, 12.23273667]], "pbc": [true, true, true], "a": 4.72461415, "b": 5.36323199, "c": 12.23273667, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.39672868733154,0.0,-1.7293801538054314],[-0.006580538375712853,5.363224161392009,-0.0063772827309539915],[0.0,0.0,12.23273667]],"pbc":[true,true,true],"a":4.72461415,"b":5.36323199,"c":12.23273667,"alpha":90.06812897,"beta":1... | 0.018875 | 0.034673 | [
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0.0... | 6 | 6 | 0.180896 | -0.141962 | 0.182088 | -0.138659 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251029-165c65f6e4704e3796ff33273936e51a | Ba4 Na2 Sn2 | Ba8 Na4 Sn4 | Cmcm | 63 | 0.001592 | 2025-11-18 04:58:47 | 1,064 | 3.53017 | 3.918087 | 3.91849 | 0.387917 | 0.000403 | 0.38832 | 0.38832 | -21.044353 | 2.70749 | 2.880105 | 2.890323 | -21.600946 | 0.013677 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.093729930205958, 0.0, 0.0039800991700957], [0.0048897465605228, 7.129402558146627, 2.6525410367548834], [0.0, 0.0, 7.60236456]], "pbc": [true, true, true], "a": 6.09373123, "b": 7.60686392, "c": 7.60236456, "alpha": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.093729930205958,0.0,0.0039800991700957465],[0.004889746560522763,7.129402558146627,2.6525410367548834],[0.0,0.0,7.60236456]],"pbc":[true,true,true],"a":6.09373123,"b":7.60686392,"c":7.60236456,"alpha":69.59195638,"beta":89.96... | 2.825972 | 2.890323 | [
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cd-251101-569d5e29af4047f48dd1272ebdae9a3e | Sn4 Sb4 | Sn8 Sb8 | C2/m | 12 | 0.00024 | 2025-11-18 07:54:24 | 1,064 | 5.354454 | 4.91791 | 5.156192 | 0.436544 | 0.238283 | 0.198262 | 0.436544 | -31.757573 | 7.347883 | 7.487632 | 7.25258 | -32.464169 | 0.018177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.337387797426176, 0.0, -0.6688929823419406], [-0.309474174238634, 3.890400876515172, -2.0060958269509723], [0.0, 0.0, 14.4114584]], "pbc": [true, true, true], "a": 4.38866161, "b": 4.3880991, "c": 14.4114584, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.337387797426176,0.0,-0.6688929823419406],[-0.309474174238634,3.890400876515172,-2.0060958269509723],[0.0,0.0,14.4114584]],"pbc":[true,true,true],"a":4.38866161,"b":4.3880991,"c":14.4114584,"alpha":117.20447507000002,"beta":98... | 7.362698 | 7.487632 | [
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cd-251104-6d36e4dd9b894819b7303ee647f82390 | Hf6 C5 O1 | Hf6 C5 O1 | Pmmm | 47 | 0.00135 | 2025-11-18 09:55:34 | 1,064 | 3.394233 | 2.587718 | 4.494547 | 0.806515 | 1.906829 | 1.100314 | 1.906829 | -126.122208 | 1.175464 | 1.055312 | 3.940286 | -125.989174 | 0.003899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2846505699003132, 0.0, 0.0010877173853693], [2.24072487448e-05, 4.620545748559374, -0.0001131850971487], [0.0, 0.0, 9.8821384]], "pbc": [true, true, true], "a": 3.2846507500000004, "b": 4.62054575, "c": 9.8821384, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2846505699003132,0.0,0.0010877173853692532],[0.00002240724874479015,4.620545748559374,-0.00011318509714866667],[0.0,0.0,9.8821384]],"pbc":[true,true,true],"a":3.2846507500000004,"b":4.62054575,"c":9.8821384,"alpha":90.0014035... | 2.057021 | 3.940286 | [
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cd-251030-b9714a66f4ef42209fc89e27fdf1e08a | Na4 Sn2 P2 | Na4 Sn2 P2 | P-3m1 | 164 | 0.000835 | 2025-11-18 07:23:45 | 1,064 | 1.606136 | 1.611164 | 3.870154 | 0.005028 | 2.25899 | 2.264018 | 2.264018 | -26.30512 | 2.507603 | 2.513215 | 0.45276 | -26.534822 | 0.029179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.973130882532177, 0.0, 0.002201927066294], [-2.4836573016986505, 4.305583849679319, 0.0001028377338614], [0.0, 0.0, 9.89796345]], "pbc": [true, true, true], "a": 4.97313137, "b": 4.970574000000001, "c": 9.89796345, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.973130882532177,0.0,0.0022019270662940256],[-2.4836573016986505,4.305583849679319,0.00010283773386143305],[0.0,0.0,9.89796345]],"pbc":[true,true,true],"a":4.97313137,"b":4.970574000000001,"c":9.89796345,"alpha":89.99881459,"b... | 1.824526 | 2.513215 | [
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cd-251023-fbbccfb2eb1b4f3bb0ca3e8c9740ecc4 | Rb1 Hg1 Cl3 | Rb1 Hg1 Cl3 | Pmm2 | 25 | -0.001395 | 2025-11-17 21:39:36 | 1,064 | 1.908253 | 1.858877 | 2.124093 | 0.049376 | 0.265216 | 0.21584 | 0.265216 | -12.405893 | 0.005319 | 0.004922 | 0.00838 | -12.608529 | 0.017013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.368032792342305, 0.0, -0.002021259139735], [0.0071622636790322, 4.449940450722052, -0.0289248444121067], [0.0, 0.0, 7.99352781]], "pbc": [true, true, true], "a": 4.368033259999999, "b": 4.450040220000001, "c": 7.99352... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.368032792342305,0.0,-0.002021259139735019],[0.0071622636790321685,4.449940450722052,-0.02892484441210675],[0.0,0.0,7.99352781]],"pbc":[true,true,true],"a":4.368033259999999,"b":4.450040220000001,"c":7.99352781,"alpha":90.3724... | 0.006207 | 0.00838 | [
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cd-251023-44027c61a5d040feaf2dcec9211aa420 | La1 Hf2 N3 | La1 Hf2 N3 | P-3m1 | 164 | -0.001672 | 2025-11-17 23:50:49 | 1,064 | 1.346401 | 1.347086 | 1.226065 | 0.000685 | 0.121021 | 0.120336 | 0.121021 | -59.93406 | 7.010877 | 7.011878 | 4.689353 | -59.767853 | 0.001606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.299815879720053, 0.0, 4.29831238286e-05], [-1.6501491885001813, 2.858414539511937, -0.000423557131164], [0.0, 0.0, 8.56096463]], "pbc": [true, true, true], "a": 3.2998158800000006, "b": 3.3005342299999993, "c": 8.5609... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.299815879720053,0.0,0.00004298312382858901],[-1.6501491885001813,2.858414539511937,-0.0004235571311639809],[0.0,0.0,8.56096463]],"pbc":[true,true,true],"a":3.2998158800000006,"b":3.3005342299999993,"c":8.56096463,"alpha":90.0... | 6.23737 | 7.011878 | [
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0.095973... | 6 | 6 | 0.206964 | 5.185824 | 0.206918 | 5.187738 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251029-d031ad102a7e44faa0e92f2537b0c361 | K2 Ta2 Se6 | K2 Ta2 Se6 | P2_1 | 4 | -0.00057 | 2025-11-18 05:47:17 | 1,064 | 3.145179 | 3.287389 | 3.127784 | 0.14221 | 0.159605 | 0.017395 | 0.159605 | -56.245266 | 3.577269 | 0.587731 | 0.338722 | -56.260952 | 0.016084 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.232105634781999, 0.0, -0.002247381350298], [0.0090883964751583, 6.333409320856993, -3.630321070726398], [0.0, 0.0, 7.31659125]], "pbc": [true, true, true], "a": 6.23210604, "b": 7.30009502, "c": 7.31659125, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.232105634781999,0.0,-0.002247381350297992],[0.009088396475158257,6.333409320856993,-3.630321070726398],[0.0,0.0,7.31659125]],"pbc":[true,true,true],"a":6.23210604,"b":7.30009502,"c":7.31659125,"alpha":119.82138323000001,"beta... | 1.501241 | 3.577269 | [
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cd-251023-03f127bdb44645b6b56c7b94315b7d39 | La2 Br2 N1 | La2 Br2 N1 | P-3m1 | 164 | 0.009511 | 2025-11-17 18:35:19 | 1,064 | 2.317339 | 2.316565 | 2.679231 | 0.000774 | 0.362666 | 0.361892 | 0.362666 | -29.83879 | 1.203104 | 1.190534 | 0.198191 | -29.989466 | 0.005433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9089134226382383, 0.0, 0.0014457482594248], [-1.9560456420216867, 3.382907626920403, 0.0010663739896878], [0.0, 0.0, 10.98706837]], "pbc": [true, true, true], "a": 3.90891369, "b": 3.90770773, "c": 10.98706837, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9089134226382383,0.0,0.0014457482594248453],[-1.9560456420216867,3.382907626920403,0.0010663739896877623],[0.0,0.0,10.98706837]],"pbc":[true,true,true],"a":3.90891369,"b":3.90770773,"c":10.98706837,"alpha":89.98436456,"beta":... | 0.863943 | 1.203104 | [
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cd-251027-e58175c15d394d6a832071e6d1359c7f | Ca1 W1 N2 | Ca1 W1 N2 | P-6m2 | 187 | -0.002552 | 2025-11-18 03:54:26 | 1,064 | 4.12038 | 4.11999 | 3.243838 | 0.00039 | 0.876153 | 0.876543 | 0.876543 | -35.21365 | 0.078961 | 0.078859 | 0.024138 | -34.988941 | 0.003497 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0201547895937937, 0.0, -0.0002507123976808], [-1.5096665984480468, 2.615319833807564, 0.0001789915430172], [0.0, 0.0, 5.78603955]], "pbc": [true, true, true], "a": 3.0201548, "b": 3.0197667299999997, "c": 5.78603955, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.0201547895937937,0.0,-0.0002507123976808296],[-1.5096665984480468,2.615319833807564,0.00017899154301721855],[0.0,0.0,5.78603955]],"pbc":[true,true,true],"a":3.0201548,"b":3.0197667299999997,"c":5.78603955,"alpha":89.996603889... | 0.060653 | 0.078961 | [
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cd-251027-5a41a3e4112f442cb0bb8d7481138bd1 | K3 Nb2 W2 N8 | K3 Nb2 W2 N8 | P2 | 3 | null | 2025-11-18 03:22:47 | 1,064 | 2.462247 | 2.451647 | 2.671976 | 0.0106 | 0.220329 | 0.209729 | 0.220329 | -125.864304 | 0.308154 | 0.571901 | 0.241357 | -125.57254 | 0.012918 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.874604797083936, 0.0, -0.0083208858110321], [-0.0203661974823528, 5.875679565391117, 0.0033380726959404], [0.0, 0.0, 8.77287787]], "pbc": [true, true, true], "a": 5.87461069, "b": 5.87571581, "c": 8.77287787, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.874604797083936,0.0,-0.00832088581103215],[-0.020366197482352792,5.875679565391117,0.003338072695940406],[0.0,0.0,8.77287787]],"pbc":[true,true,true],"a":5.87461069,"b":5.87571581,"c":8.77287787,"alpha":89.9674495,"beta":90.0... | 0.373804 | 0.571901 | [
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cd-251027-490a4c09ebb14a35a8b824d036822c63 | Be1 W1 N2 | Be3 W3 N6 | R3m | 160 | null | 2025-11-18 03:40:05 | 1,064 | 3.933899 | 3.97943 | 3.038778 | 0.045531 | 0.940653 | 0.895121 | 0.940653 | -36.575669 | 0.247312 | 0.253705 | 0.040872 | -36.076973 | 0.004773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7577931651238017, 0.0, 0.7598388544063689], [-1.272732935525408, 2.445177505124228, -0.7671334729545205], [0.0, 0.0, 5.35461327]], "pbc": [true, true, true], "a": 2.8605555800000007, "b": 2.86133464, "c": 5.35461327, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.7577931651238017,0.0,0.7598388544063689],[-1.272732935525408,2.445177505124228,-0.7671334729545205],[0.0,0.0,5.35461327]],"pbc":[true,true,true],"a":2.8605555800000007,"b":2.86133464,"c":5.35461327,"alpha":105.55143770999999,... | 0.180629 | 0.253705 | [
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cd-251023-8d20513e804a4b2496deb4041dd7d3cc | La2 O3 | La2 O3 | P-3m1 | 164 | 0.006526 | 2025-11-17 22:46:22 | 1,064 | 2.175227 | 2.174584 | 2.157618 | 0.000644 | 0.016966 | 0.01761 | 0.01761 | -41.824485 | 0.003747 | 0.003771 | 0.0038 | -41.872795 | 0.002614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9366061059993473, 0.0, -0.0040893413146181], [-1.9643925597753504, 3.40773548178961, 0.0007325170887229], [0.0, 0.0, 6.19062866]], "pbc": [true, true, true], "a": 3.93660823, "b": 3.93338274, "c": 6.19062866, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9366061059993473,0.0,-0.004089341314618075],[-1.9643925597753504,3.40773548178961,0.0007325170887228517],[0.0,0.0,6.19062866]],"pbc":[true,true,true],"a":3.93660823,"b":3.93338274,"c":6.19062866,"alpha":89.98932976,"beta":90.... | 0.003773 | 0.0038 | [
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cd-251029-b51bd196f0c14cc28e06629b1f98b585 | Rb4 Sn4 As4 | Rb4 Sn4 As4 | Pnma | 62 | -0.001223 | 2025-11-18 07:48:39 | 1,064 | 3.661345 | 2.8108 | 3.178925 | 0.850544 | 0.368125 | 0.482419 | 0.850544 | -41.816144 | 0.346184 | 0.32802 | 0.253702 | -43.418179 | 0.04304 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.127586348091256, 0.0, 0.000917210056169], [-0.0060089867727451, 8.433287370294751, -0.0227475090204997], [0.0, 0.0, 12.19914481]], "pbc": [true, true, true], "a": 4.12758645, "b": 8.43332019, "c": 12.19914481, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.127586348091256,0.0,0.0009172100561690187],[-0.0060089867727450615,8.433287370294751,-0.02274750902049968],[0.0,0.0,12.19914481]],"pbc":[true,true,true],"a":4.12758645,"b":8.43332019,"c":12.19914481,"alpha":90.15454623,"beta"... | 0.309302 | 0.346184 | [
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cd-251023-c4a5566a2dbf4d56a25262bbd0251743 | Ba1 La1 O6 | Ba1 La1 O6 | Pm-3 | 200 | -0.001232 | 2025-11-18 00:05:54 | 1,064 | 1.454338 | 1.453967 | 1.45424 | 0.000371 | 0.000273 | 0.000098 | 0.000371 | -50.902257 | 0.200744 | 0.200796 | 0.201033 | -51.091904 | 0.003851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.882375071472645, 0.0, -0.0008180174215359], [-0.0033001163339187, 4.882571929785089, -0.0007963679831489], [0.0, 0.0, 4.88233912]], "pbc": [true, true, true], "a": 4.882375140000001, "b": 4.88257311, "c": 4.88233912, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.882375071472645,0.0,-0.0008180174215358872],[-0.003300116333918677,4.882571929785089,-0.0007963679831488742],[0.0,0.0,4.88233912]],"pbc":[true,true,true],"a":4.882375140000001,"b":4.88257311,"c":4.88233912,"alpha":90.00934518... | 0.200858 | 0.201033 | [
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cd-251103-30dfbe23e4be401f8510d15430bd8792 | Ta3 Nb5 N8 | Ta3 Nb5 N8 | Pm | 6 | -0.000134 | 2025-11-18 08:45:56 | 1,064 | 4.140845 | 4.499645 | 4.072201 | 0.3588 | 0.427444 | 0.068644 | 0.427444 | -171.854564 | 1.749486 | 1.607049 | 1.515163 | -170.207581 | 0.003941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.968491444570689, 0.0, -0.0001795375364073], [0.0001637524960021, 5.141807997055747, -0.0005585437887933], [0.0, 0.0, 11.59366729]], "pbc": [true, true, true], "a": 2.9684914499999997, "b": 5.14180803, "c": 11.59366729... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.968491444570689,0.0,-0.00017953753640734043],[0.00016375249600211384,5.141807997055747,-0.0005585437887933208],[0.0,0.0,11.59366729]],"pbc":[true,true,true],"a":2.9684914499999997,"b":5.14180803,"c":11.59366729,"alpha":90.006... | 1.623899 | 1.749486 | [
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cd-251027-a6ffd3de09284527a5dd6d5c5fcb9d34 | Hf4 S4 | Hf1 S1 | P-6m2 | 187 | 0.000008 | 2025-11-18 01:30:26 | 1,064 | 5.537786 | 4.492756 | 2.586287 | 1.04503 | 1.906469 | 2.951499 | 2.951499 | -68.48646 | 1.477016 | 1.210727 | 1.120661 | -67.586334 | 0.000047 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3921715886529253, 0.0, 9.55981999708e-05], [-0.0005941015977631, 5.875475949963297, 1.7730272734e-06], [0.0, 0.0, 6.92206153]], "pbc": [true, true, true], "a": 3.39217159, "b": 5.87547598, "c": 6.92206153, "alpha": 89... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3921715886529253,0.0,0.0000955981999708398],[-0.0005941015977630978,5.875475949963297,1.7730272734327906e-6],[0.0,0.0,6.92206153]],"pbc":[true,true,true],"a":3.39217159,"b":5.87547598,"c":6.92206153,"alpha":89.99998270999998,... | 1.269468 | 1.477016 | [
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0.0880615616... | 6 | 6 | 2.479851 | 2.101207 | 2.480012 | 2.101094 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=239-step=4560.ckpt |
cd-251104-1205a33a7ede424e9d46ff0e9e3299d4 | Na1 Mo1 N2 | Na1 Mo1 N2 | P-6m2 | 187 | -0.003228 | 2025-11-18 09:49:04 | 1,064 | 3.563996 | 3.562368 | 2.96225 | 0.001628 | 0.600118 | 0.601746 | 0.601746 | -30.296346 | 0.181299 | 0.180189 | 0.832543 | -30.367992 | 0.005946 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.959066729422327, 0.0, 0.0027204939137394], [-1.4794905828440108, 2.5629133331862763, -0.0014775260860451], [0.0, 0.0, 5.85310334]], "pbc": [true, true, true], "a": 2.9590679800000004, "b": 2.9592937199999994, "c": 5.8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.959066729422327,0.0,0.0027204939137394383],[-1.4794905828440108,2.5629133331862763,-0.0014775260860450978],[0.0,0.0,5.85310334]],"pbc":[true,true,true],"a":2.9590679800000004,"b":2.9592937199999994,"c":5.85310334,"alpha":90.0... | 0.39801 | 0.832543 | [
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cd-251101-23144c084af7417eb8d5e78ea0a3848b | Cs2 O1 | Cs2 O1 | P-3m1 | 164 | 0.000006 | 2025-11-18 08:21:36 | 1,064 | 2.522923 | 2.52255 | 2.576096 | 0.000373 | 0.053546 | 0.053174 | 0.053546 | -9.616318 | 0.355441 | 0.354483 | 0.139902 | -9.640667 | 0.004578 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2902768448157955, 0.0, 0.0345040541454635], [2.146107579106601, 3.716414955518474, 0.0349376499671909], [0.0, 0.0, 7.68268192]], "pbc": [true, true, true], "a": 4.29041559, "b": 4.29170578, "c": 7.68268192, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.2902768448157955,0.0,0.034504054145463495],[2.146107579106601,3.716414955518474,0.03493764996719095],[0.0,0.0,7.68268192]],"pbc":[true,true,true],"a":4.29041559,"b":4.29170578,"c":7.68268192,"alpha":89.53356495,"beta":89.5392... | 0.283275 | 0.355441 | [
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cd-251105-0ca8d21eaab7441784c62caca6da4e17 | K1 Bi1 S2 | K3 Bi3 S6 | R-3m | 166 | 0.000008 | 2025-11-18 10:50:36 | 1,064 | 3.276988 | 3.29668 | 2.87402 | 0.019692 | 0.42266 | 0.402968 | 0.42266 | -16.386572 | 0.036726 | 0.037416 | 0.022112 | -16.433491 | 0.000526 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.016245708598282, 0.0, 1.125377464573276], [1.8488233341332798, 3.5634844012538647, 1.1222281849928166], [0.0, 0.0, 7.76357949]], "pbc": [true, true, true], "a": 4.170935629999999, "b": 4.16844874, "c": 7.76357949, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.016245708598282,0.0,1.125377464573276],[1.8488233341332798,3.5634844012538647,1.1222281849928166],[0.0,0.0,7.76357949]],"pbc":[true,true,true],"a":4.170935629999999,"b":4.16844874,"c":7.76357949,"alpha":74.38216503,"beta":74.... | 0.032085 | 0.037416 | [
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0.0264507... | 6 | 6 | 0.295792 | 0.085126 | 0.295681 | 0.085087 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251027-34a07496947744feb4b575f78b21f891 | Na1 W2 N3 | Na1 W2 N3 | P-6m2 | 187 | -0.00944 | 2025-11-18 03:07:11 | 1,064 | 3.478678 | 3.470882 | 2.586389 | 0.007795 | 0.884493 | 0.892289 | 0.892289 | -55.379059 | 0.377356 | 0.380033 | 1.051099 | -54.896763 | 0.00848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.930509139943092, 0.0, 0.0043036218803908], [-1.4652009916181292, 2.537943290935615, -0.010945337758248], [0.0, 0.0, 8.89231825]], "pbc": [true, true, true], "a": 2.9305123, "b": 2.9305442999999998, "c": 8.89231825, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.930509139943092,0.0,0.004303621880390834],[-1.4652009916181292,2.537943290935615,-0.010945337758247993],[0.0,0.0,8.89231825]],"pbc":[true,true,true],"a":2.9305123,"b":2.9305442999999998,"c":8.89231825,"alpha":90.21399544,"bet... | 0.602829 | 1.051099 | [
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cd-251023-ba76428fdeb847ba84e31e6c5619886b | K2 Rb3 Br3 | K2 Rb3 Br3 | Pm | 6 | -0.001652 | 2025-11-18 01:06:40 | 1,064 | 1.524899 | 1.084759 | 1.751728 | 0.440141 | 0.666969 | 0.226828 | 0.666969 | -18.699103 | 0.030297 | 0.944035 | 1.963148 | -20.668911 | 0.088468 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.225765852643894, 0.0, 0.0010774365434057], [0.0030140992610424, 11.56397076421181, -2.5546149468377206], [0.0, 0.0, 8.77653427]], "pbc": [true, true, true], "a": 4.22576599, "b": 11.842782039999998, "c": 8.77653427, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.225765852643894,0.0,0.0010774365434056924],[0.0030140992610423567,11.56397076421181,-2.5546149468377206],[0.0,0.0,8.77653427]],"pbc":[true,true,true],"a":4.22576599,"b":11.842782039999998,"c":8.77653427,"alpha":102.4572265499... | 0.97916 | 1.963148 | [
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cd-251023-61ac305e91e742d5ba4032574d784bb1 | Li1 Sn2 P2 | Li1 Sn2 P2 | P-3m1 | 164 | -0.002408 | 2025-11-17 18:30:08 | 1,064 | 3.84014 | 3.834591 | 3.87778 | 0.005549 | 0.043189 | 0.03764 | 0.043189 | -21.193441 | 0.993115 | 0.965396 | 1.712565 | -21.901676 | 0.015712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8515854710933373, 0.0, 0.013998603278365], [-1.9276992603714536, 3.333522334383711, 0.0064158445579668], [0.0, 0.0, 9.29494852]], "pbc": [true, true, true], "a": 3.85161091, "b": 3.85077093, "c": 9.29494852, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8515854710933373,0.0,0.013998603278365038],[-1.9276992603714536,3.333522334383711,0.006415844557966753],[0.0,0.0,9.29494852]],"pbc":[true,true,true],"a":3.85161091,"b":3.85077093,"c":9.29494852,"alpha":89.90453834000002,"beta... | 1.223692 | 1.712565 | [
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0.0976... | 6 | 6 | 0.217266 | 1.10226 | 0.226185 | 1.183117 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-12fa491a7df4401f819e8bf7441d73e7 | Ca1 Mg1 Cd1 P2 | Ca1 Mg1 Cd1 P2 | P3m1 | 156 | 0.000018 | 2025-11-17 18:49:17 | 1,064 | 3.813256 | 3.813192 | 3.608515 | 0.000064 | 0.204677 | 0.204742 | 0.204742 | -18.881571 | 0.428046 | 0.424893 | 0.366577 | -19.138512 | 0.003952 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.282857838658092, 0.0, -0.0019662315893866], [-2.1381019747179475, 3.70847679410174, 0.0003861964569371], [0.0, 0.0, 6.9957623]], "pbc": [true, true, true], "a": 4.28285829, "b": 4.2806869, "c": 6.9957623, "alpha": 89.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.282857838658092,0.0,-0.001966231589386581],[-2.1381019747179475,3.70847679410174,0.0003861964569370578],[0.0,0.0,6.9957623]],"pbc":[true,true,true],"a":4.28285829,"b":4.2806869,"c":6.9957623,"alpha":89.99483087,"beta":90.0263... | 0.406506 | 0.428046 | [
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0.058177... | 6 | 6 | 0.196394 | 0.265847 | 0.196306 | 0.266271 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-11bef58b934b4424adfaaf61a95e9df7 | K2 I1 O1 F5 | K2 I1 O1 F5 | P1 | 1 | 0.000696 | 2025-11-17 19:02:26 | 1,064 | 1.59374 | 1.632424 | 1.622962 | 0.038684 | 0.009461 | 0.029223 | 0.038684 | -35.473347 | 0.002478 | 0.002695 | 0.002619 | -36.0163 | 0.016342 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4595705587705545, 0.0, 0.0397592560642436], [0.1603229208570049, 5.587423863718926, -3.076334635871598], [0.0, 0.0, 6.44872458]], "pbc": [true, true, true], "a": 5.45971533, "b": 6.380348239999999, "c": 6.44872458, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.4595705587705545,0.0,0.03975925606424356],[0.1603229208570049,5.587423863718926,-3.076334635871598],[0.0,0.0,6.44872458]],"pbc":[true,true,true],"a":5.45971533,"b":6.380348239999999,"c":6.44872458,"alpha":118.82642606,"beta":... | 0.002597 | 0.002695 | [
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cd-251105-41b3f577899f419fa7184053e6c63561 | Na1 Bi1 S2 | Na3 Bi3 S6 | R-3m | 166 | 0.000008 | 2025-11-18 10:51:30 | 1,064 | 3.438941 | 3.461455 | 3.101429 | 0.022514 | 0.360025 | 0.337511 | 0.360025 | -16.480232 | 0.037584 | 0.038322 | 0.027649 | -16.432615 | 0.007178 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9190000532579394, 0.0, 1.1608270257472755], [1.7883481311411318, 3.4903910766458104, 1.1552629083438388], [0.0, 0.0, 7.16364383]], "pbc": [true, true, true], "a": 4.08730728, "b": 4.088477870000001, "c": 7.16364383, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9190000532579394,0.0,1.1608270257472755],[1.7883481311411318,3.4903910766458104,1.1552629083438388],[0.0,0.0,7.16364383]],"pbc":[true,true,true],"a":4.08730728,"b":4.088477870000001,"c":7.16364383,"alpha":73.58661671,"beta":7... | 0.034518 | 0.038322 | [
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0.0229635697715... | 6 | 6 | 0.276635 | 0.101846 | 0.271274 | 0.09108 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-e5bece549eb9493eb9ac0920957529ff | Na6 In2 P4 | Na6 In2 P4 | P4_2/mcm | 132 | 0.000112 | 2025-11-17 21:20:53 | 1,064 | 3.361031 | 3.476066 | 3.360732 | 0.115035 | 0.115334 | 0.000298 | 0.115334 | -39.126994 | 0.14808 | 0.105996 | 0.148063 | -39.546291 | 0.005097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.625101570748903, 0.0, 0.0040685172210382], [0.0080300548123513, 6.674682284033893, 0.0002744407143653], [0.0, 0.0, 6.62515931]], "pbc": [true, true, true], "a": 6.625102820000001, "b": 6.674687120000001, "c": 6.625159... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.625101570748903,0.0,0.004068517221038222],[0.008030054812351311,6.674682284033893,0.0002744407143653216],[0.0,0.0,6.62515931]],"pbc":[true,true,true],"a":6.625102820000001,"b":6.674687120000001,"c":6.62515931,"alpha":89.99764... | 0.134046 | 0.14808 | [
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cd-251029-6d74dbce97214791b4a131f77e715581 | Cs1 Hg5 | Cs1 Hg5 | P6/mmm | 191 | 0.000444 | 2025-11-18 06:27:53 | 1,064 | 4.643425 | 2.12057 | 2.073541 | 2.522855 | 0.04703 | 2.569885 | 2.569885 | -2.877968 | 0.806721 | 1.983688 | 2.031815 | -3.476856 | 0.013913 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.317505208504132, 0.0, 0.0018776213996007], [-0.0107166172142, 5.94694843412582, -3.5018555044458854], [0.0, 0.0, 6.88837742]], "pbc": [true, true, true], "a": 5.31750554, "b": 6.901398590000001, "c": 6.88837742, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.317505208504132,0.0,0.0018776213996007437],[-0.010716617214199994,5.94694843412582,-3.5018555044458854],[0.0,0.0,6.88837742]],"pbc":[true,true,true],"a":5.31750554,"b":6.901398590000001,"c":6.88837742,"alpha":120.49162692,"be... | 1.607408 | 2.031815 | [
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cd-251023-92ca20f328cc4f8ca8f165c710bbb5af | Ba2 As1 S3 Br1 | Ba2 As1 S3 Br1 | Pm | 6 | 0.004963 | 2025-11-17 20:04:40 | 1,064 | 2.770317 | 2.343453 | 2.445834 | 0.426864 | 0.10238 | 0.324483 | 0.426864 | -32.752993 | 0.027488 | 0.008534 | 0.010119 | -32.631084 | 0.021097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.976547723837546, 0.0, 0.000926057842528], [-2.444874427123292, 6.220822170754308, -0.0160655401775255], [0.0, 0.0, 6.80343139]], "pbc": [true, true, true], "a": 4.97654781, "b": 6.684033029999999, "c": 6.80343139, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.976547723837546,0.0,0.0009260578425280139],[-2.444874427123292,6.220822170754308,-0.01606554017752551],[0.0,0.0,6.80343139]],"pbc":[true,true,true],"a":4.97654781,"b":6.684033029999999,"c":6.80343139,"alpha":90.13771454,"beta... | 0.01538 | 0.027488 | [
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0.0... | 6 | 6 | 0.216076 | 0.076631 | 0.221951 | 0.078978 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-2e3de49fc0f7459cae666507185361f5 | Rb6 Hf2 As4 | Rb6 Hf2 As4 | P2_1/m | 11 | 0.00278 | 2025-11-17 19:22:06 | 1,064 | 2.224451 | 2.011194 | 2.276646 | 0.213257 | 0.265452 | 0.052196 | 0.265452 | -49.577296 | 0.286498 | 0.684618 | 1.232119 | -50.761192 | 0.01899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.570414085246484, 0.0, 0.0071384798841889], [-0.0061782468534112, 7.463822492728293, -4.101835405350486], [0.0, 0.0, 16.7820735]], "pbc": [true, true, true], "a": 4.57041966, "b": 8.51667412, "c": 16.7820735, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.570414085246484,0.0,0.007138479884188909],[-0.006178246853411181,7.463822492728293,-4.101835405350486],[0.0,0.0,16.7820735]],"pbc":[true,true,true],"a":4.57041966,"b":8.51667412,"c":16.7820735,"alpha":118.79152758000001,"beta... | 0.734412 | 1.232119 | [
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cd-251103-3bfbc000dc3646f9af2234a39903d66a | Nb1 Te8 W3 | Nb1 Te8 W3 | Pm | 6 | 0.000125 | 2025-11-18 08:40:15 | 1,064 | 3.556791 | 4.044019 | 3.371525 | 0.487228 | 0.672494 | 0.185266 | 0.672494 | -76.431589 | 2.166209 | 1.485391 | 0.671551 | -76.229301 | 0.005729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5147263227355614, 0.0, 0.0038578769540276], [-9.13504101224e-05, 6.449545474943681, -0.0214395139268141], [0.0, 0.0, 14.61641124]], "pbc": [true, true, true], "a": 3.5147284400000003, "b": 6.4495811100000005, "c": 14.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5147263227355614,0.0,0.0038578769540276114],[-0.00009135041012235589,6.449545474943681,-0.021439513926814105],[0.0,0.0,14.61641124]],"pbc":[true,true,true],"a":3.5147284400000003,"b":6.4495811100000005,"c":14.61641124,"alpha"... | 1.44105 | 2.166209 | [
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cd-251023-42c3b80c8f1b4c36a61db5ddd7a4e882 | K2 Sb2 S4 | K2 Sb2 S4 | P2_1 | 4 | 0.003177 | 2025-11-17 21:38:37 | 1,064 | 2.39658 | 2.688124 | 2.435176 | 0.291545 | 0.252948 | 0.038596 | 0.291545 | -32.647969 | 0.017149 | 0.030207 | 0.016796 | -32.701729 | 0.011352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.387092933941248, 0.0, -0.1097135296762289], [-0.0926451208797898, 6.162963464660272, 0.015574889795266], [0.0, 0.0, 6.58022643]], "pbc": [true, true, true], "a": 6.388035160000001, "b": 6.16367945, "c": 6.58022643, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.387092933941248,0.0,-0.10971352967622887],[-0.09264512087978981,6.162963464660272,0.015574889795265952],[0.0,0.0,6.58022643]],"pbc":[true,true,true],"a":6.388035160000001,"b":6.16367945,"c":6.58022643,"alpha":89.8552201800000... | 0.021384 | 0.030207 | [
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cd-251101-0dc69d2b8ca7404f8bf6dc306ea63171 | Ge8 | Ge8 | Fd-3m | 227 | 0.000003 | 2025-11-18 07:50:31 | 1,064 | 6.789084 | 6.114293 | 6.36335 | 0.674791 | 0.249058 | 0.425733 | 0.674791 | -35.910453 | 2.000064 | 1.967047 | 1.064251 | -36.185932 | 0.000046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8981031945843645, 0.0, -1.1723964699869447], [-0.3570162156992891, 6.9435652099541025, -1.1756583870961392], [0.0, 0.0, 7.04941449]], "pbc": [true, true, true], "a": 4.07059234, "b": 7.05143468, "c": 7.04941449, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8981031945843645,0.0,-1.1723964699869447],[-0.3570162156992891,6.9435652099541025,-1.1756583870961392],[0.0,0.0,7.04941449]],"pbc":[true,true,true],"a":4.07059234,"b":7.05143468,"c":7.04941449,"alpha":99.59752334000001,"beta"... | 1.67712 | 2.000064 | [
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0.06815225... | 6 | 6 | 0.550373 | 2.167478 | 0.550371 | 2.167474 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251027-6d69c89e363547348748db9282f44b90 | Na2 Mo1 W1 N4 | Na2 Mo1 W1 N4 | P-6m2 | 187 | -0.000193 | 2025-11-18 02:50:08 | 1,064 | 3.548118 | 3.546867 | 2.405957 | 0.001251 | 1.14091 | 1.142162 | 1.142162 | -62.955241 | 0.18693 | 0.179905 | 1.085784 | -63.106895 | 0.006214 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.95762916240176, 0.0, -0.0006775054552132], [-1.4784019754258668, 2.562081109383136, 0.0017035473592878], [0.0, 0.0, 11.75502766]], "pbc": [true, true, true], "a": 2.95762924, "b": 2.9580288899999996, "c": 11.75502766,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.95762916240176,0.0,-0.0006775054552132215],[-1.4784019754258668,2.562081109383136,0.00170354735928775],[0.0,0.0,11.75502766]],"pbc":[true,true,true],"a":2.95762924,"b":2.9580288899999996,"c":11.75502766,"alpha":89.967003,"bet... | 0.484207 | 1.085784 | [
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cd-251103-0d1c8895b46841f79a846efca0fed796 | Sb1 Te1 Br1 | Sb1 Te1 Br1 | P3m1 | 156 | -0.000478 | 2025-11-18 09:27:47 | 1,064 | 3.830261 | 3.835481 | 3.158452 | 0.00522 | 0.677029 | 0.671809 | 0.677029 | -10.057905 | 0.074851 | 0.07561 | 0.060995 | -10.00937 | 0.000524 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.225038590130481, 0.0, 0.0100023972836001], [2.1138288105160563, 3.655960480890738, 0.0508417508872067], [0.0, 0.0, 7.48668168]], "pbc": [true, true, true], "a": 4.22505043, "b": 4.22337592, "c": 7.48668168, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.225038590130481,0.0,0.010002397283600122],[2.1138288105160563,3.655960480890738,0.05084175088720674],[0.0,0.0,7.48668168]],"pbc":[true,true,true],"a":4.22505043,"b":4.22337592,"c":7.48668168,"alpha":89.31024655,"beta":89.8643... | 0.070485 | 0.07561 | [
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cd-251105-bbe21fedb7084cab92b11359f5daa2a0 | Cs3 Ge2 As2 | Cs3 Ge2 As2 | Pm | 6 | 0.006838 | 2025-11-18 11:11:29 | 1,064 | 2.820464 | 2.731722 | 2.713293 | 0.088742 | 0.018429 | 0.107171 | 0.107171 | -22.500424 | 1.430704 | 1.185919 | 0.777469 | -23.3643 | 0.031568 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2260433065101415, 0.0, -0.0026541908690298], [-0.0124527930649001, 8.27619797426895, -0.4489400697771432], [0.0, 0.0, 8.27942103]], "pbc": [true, true, true], "a": 4.22604414, "b": 8.2883747, "c": 8.27942103, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.2260433065101415,0.0,-0.002654190869029793],[-0.012452793064900096,8.27619797426895,-0.44894006977714324],[0.0,0.0,8.27942103]],"pbc":[true,true,true],"a":4.22604414,"b":8.2883747,"c":8.27942103,"alpha":93.10494716,"beta":90.... | 1.131364 | 1.430704 | [
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cd-251101-9ed3f01083a441e2b09202dba07535ed | B4 Se2 S8 | B4 Se2 S8 | P1 | 1 | 0.007139 | 2025-11-18 08:57:14 | 1,064 | 2.033434 | 2.604953 | 2.094561 | 0.571519 | 0.510392 | 0.061127 | 0.571519 | -69.195003 | 0.015909 | 0.147911 | 0.134849 | -69.709007 | 0.066188 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.101659460284747, 0.0, -0.424433563924972], [-0.5121716889692489, 7.843343175486245, -1.6007512492937976], [0.0, 0.0, 8.17712436]], "pbc": [true, true, true], "a": 6.116403520000001, "b": 8.02139368, "c": 8.17712436, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.101659460284747,0.0,-0.424433563924972],[-0.5121716889692489,7.843343175486245,-1.6007512492937976],[0.0,0.0,8.17712436]],"pbc":[true,true,true],"a":6.116403520000001,"b":8.02139368,"c":8.17712436,"alpha":101.51124426000001,"... | 0.099556 | 0.147911 | [
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cd-251109-ed03c9ce08c84192b3897ae4bffb19b3 | Hf1 Hg1 Bi2 | Hf1 Hg1 Bi2 | P4/mmm | 123 | 0.012174 | 2025-11-18 13:49:28 | 1,064 | 4.518928 | 4.509653 | 3.953554 | 0.009275 | 0.556099 | 0.565374 | 0.565374 | -18.137399 | 1.279573 | 1.259709 | 0.69454 | -18.262136 | 0.004881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2863203066085385, 0.0, 0.001480291313176], [-0.0852925929162995, 3.285737190389334, -0.0036304200443201], [0.0, 0.0, 11.71805065]], "pbc": [true, true, true], "a": 3.28632064, "b": 3.28684604, "c": 11.71805065, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2863203066085385,0.0,0.0014802913131759543],[-0.08529259291629947,3.285737190389334,-0.0036304200443201405],[0.0,0.0,11.71805065]],"pbc":[true,true,true],"a":3.28632064,"b":3.28684604,"c":11.71805065,"alpha":90.06328492000002... | 1.077941 | 1.279573 | [
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cd-251109-16ef30db10184eaa80a259c85bc937a9 | Rb2 I1 Br2 | Rb4 I2 Br4 | C2/m | 12 | -0.000204 | 2025-11-18 13:31:57 | 1,064 | 1.549078 | 1.216931 | 1.10446 | 0.332147 | 0.112471 | 0.444618 | 0.444618 | -12.239042 | 0.00652 | 0.075641 | 0.124631 | -13.81762 | 0.059253 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.886420351701798, 0.0, 0.0165917173514513], [-0.006915430282344, 4.848335469583501, 0.9648877722012853], [0.0, 0.0, 12.43836711]], "pbc": [true, true, true], "a": 4.88644852, "b": 4.94342119, "c": 12.43836711, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.886420351701798,0.0,0.01659171735145132],[-0.00691543028234397,4.848335469583501,0.9648877722012853],[0.0,0.0,12.43836711]],"pbc":[true,true,true],"a":4.88644852,"b":4.94342119,"c":12.43836711,"alpha":78.74439684999999,"beta"... | 0.068931 | 0.124631 | [
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-0.01940... | 6 | 6 | 0.233996 | 0.048268 | 0.235742 | 0.048318 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
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