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cd-251023-610b09ee2f10418aa187232e31f7d362 | In3 Hg1 Sb1 Te4 | In3 Hg1 Sb1 Te4 | P1 | 1 | -0.000497 | 2025-11-18 23:02:20 | 1,064 | 3.729394 | 3.894668 | 3.930943 | 0.165274 | 0.036275 | 0.201549 | 0.201549 | -26.905708 | 0.206589 | 0.260459 | 0.262698 | -27.487106 | 0.009647 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.895808499518563, 0.0, 2.591011320997708], [2.971952177951179, 7.200486360599147, 1.2370280011703285], [0.0, 0.0, 7.88445537]], "pbc": [true, true, true], "a": 6.4400231, "b": 7.88731525, "c": 7.88445537, "alpha": 80.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.895808499518563,0.0,2.591011320997708],[2.971952177951179,7.200486360599147,1.2370280011703285],[0.0,0.0,7.88445537]],"pbc":[true,true,true],"a":6.4400231,"b":7.88731525,"c":7.88445537,"alpha":80.9766104,"beta":66.27611177,"g... | 0.243248 | 0.262698 | [
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0.0064075058... | 1 | 1 | 0.22333 | 0.338456 | 0.223585 | 0.340913 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-ccbb1ff18a774200a804a11998054822 | B2 N2 | B4 N4 | Cm | 8 | -0.00007 | 2025-11-18 22:57:52 | 1,064 | 1.738421 | 1.759775 | 1.413188 | 0.021354 | 0.346587 | 0.325233 | 0.346587 | -35.196011 | 0.002934 | 0.003069 | 0.000708 | -35.135822 | 0.000187 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4275411461829206, 0.0, 0.6490577949343626], [-1.2480222357973798, 2.1716531135217063, -0.1963583687365623], [0.0, 0.0, 12.968201]], "pbc": [true, true, true], "a": 2.51281357, "b": 2.51240788, "c": 12.968201, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.4275411461829206,0.0,0.6490577949343626],[-1.2480222357973798,2.1716531135217063,-0.19635836873656232],[0.0,0.0,12.968201]],"pbc":[true,true,true],"a":2.51281357,"b":2.51240788,"c":12.968201,"alpha":94.4825488,"beta":75.03083... | 0.002237 | 0.003069 | [
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0.0316024149... | 2 | 2 | 0.363962 | 0.010293 | 0.363963 | 0.010293 | crystal-diffusers | test_08-25_11-04/epoch=54-step=0880.ckpt |
cd-251113-a5183076b83246259d298dcc88d677c5 | Ta3 Te8 W1 | Ta3 Te8 W1 | Pm | 6 | -0.000243 | 2025-11-18 22:00:30 | 1,064 | 3.767078 | 3.822462 | 2.938578 | 0.055384 | 0.883883 | 0.828499 | 0.883883 | -76.935466 | 2.290715 | 1.668297 | 1.248376 | -77.13987 | 0.039203 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5715950905611957, 0.0, -0.0020864653494917], [-0.000477485018699, 6.499930154802189, -0.9837819568861683], [0.0, 0.0, 14.57596236]], "pbc": [true, true, true], "a": 3.5715957, "b": 6.5739576500000005, "c": 14.57596236... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5715950905611957,0.0,-0.002086465349491706],[-0.00047748501869895573,6.499930154802189,-0.9837819568861683],[0.0,0.0,14.57596236]],"pbc":[true,true,true],"a":3.5715957,"b":6.5739576500000005,"c":14.57596236,"alpha":98.6065488... | 1.735796 | 2.290715 | [
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0.1416762459... | 6 | 6 | 1.293059 | 1.732864 | 1.322754 | 1.7518 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251113-bb1e42c173874dc8b036882d876823cb | Na1 Mo1 W1 N3 | Na1 Mo1 W1 N3 | P3m1 | 156 | -0.007134 | 2025-11-18 21:49:49 | 1,064 | 3.759744 | 3.76159 | 3.463179 | 0.001846 | 0.298412 | 0.296565 | 0.298412 | -53.340909 | 1.979337 | 1.983523 | 0.873273 | -52.802197 | 0.007965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9393476625378168, 0.0, 0.0023848304657347], [1.4700769457620333, 2.5456585206699214, 0.0027153498482662], [0.0, 0.0, 8.74376126]], "pbc": [true, true, true], "a": 2.93934863, "b": 2.93964469, "c": 8.74376126, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9393476625378168,0.0,0.00238483046573471],[1.4700769457620333,2.5456585206699214,0.0027153498482661615],[0.0,0.0,8.74376126]],"pbc":[true,true,true],"a":2.93934863,"b":2.93964469,"c":8.74376126,"alpha":89.94707588,"beta":89.9... | 1.612044 | 1.983523 | [
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0.12689001... | 6 | 6 | 0.669539 | 0.679126 | 0.667998 | 0.672318 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3638989_Pd1O2 | Pd1 O2 | Pd3 O6 | R-3m | 166 | 0.000371 | 2025-11-18 22:05:38 | 1,064 | 3.887894 | 3.943045 | 2.92088 | 0.055151 | 1.022165 | 0.967013 | 1.022165 | -16.269691 | 0.072237 | 0.072837 | 0.04942 | -16.05875 | 0.00491 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9589590031329895, 0.0020037791046344, 0.9235181505865041], [1.3324690504201087, 2.6407849114742135, 0.9266177120350437], [0.0133659565274425, 0.0092171833789718, 5.129291025054279]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9589590031329895, 0.002003779104634359, 0.9235181505865041], [1.3324690504201087, 2.6407849114742135, 0.9266177120350437], [0.013365956527442475, 0.00921718337897181, 5.129291025054279]], "pbc": [true, true, true], "a... | 0.064831 | 0.072837 | [
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-0.0592... | 6 | 6 | 0.604218 | 0.777287 | 0.604453 | 0.693892 | mattergen | mattergen_base |
cd-251023-85382ecdb52e4a5c9cd9a66225d79949 | B2 N2 | B2 N2 | P-1 | 2 | -0.00007 | 2025-11-18 22:55:57 | 1,064 | 1.624779 | 1.631535 | 1.321855 | 0.006756 | 0.30968 | 0.302924 | 0.30968 | -35.197259 | 0.002585 | 0.002636 | 0.000454 | -35.135822 | 0.004321 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.483539731015905, 0.0, -0.3838858286718571], [-1.2501514937942098, 2.17532390999667, 0.1449409892062624], [0.0, 0.0, 15.94940417]], "pbc": [true, true, true], "a": 2.5130336100000004, "b": 2.51314957, "c": 15.94940417,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.483539731015905,0.0,-0.3838858286718571],[-1.2501514937942098,2.17532390999667,0.1449409892062624],[0.0,0.0,15.94940417]],"pbc":[true,true,true],"a":2.5130336100000004,"b":2.51314957,"c":15.94940417,"alpha":86.69374331000002,... | 0.001891 | 0.002636 | [
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0.0298238289086... | [
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0.02968296... | 2 | 2 | 0.365385 | 0.010318 | 0.36551 | 0.010319 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1387755_Pd2Br4 | Pd2 Br4 | Pd4 Br8 | C2/m | 12 | -0.000083 | 2025-11-18 23:05:30 | 1,064 | 2.547688 | 2.154666 | 2.003964 | 0.393022 | 0.150701 | 0.543724 | 0.543724 | -18.95006 | 0.037603 | 0.081753 | 0.050724 | -18.85832 | 0.000613 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5134428372855004, -0.0034177598284095, 0.7244924811145674], [1.6972800482302595, 6.372148572801581, 0.6547247587613069], [-0.4925450271249934, -0.2095538030942854, 11.175544736918143]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5134428372855004, -0.0034177598284094867, 0.7244924811145674], [1.6972800482302595, 6.372148572801581, 0.6547247587613069], [-0.4925450271249934, -0.20955380309428537, 11.175544736918143]], "pbc": [true, true, true], ... | 0.056693 | 0.081753 | [
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0.0488180... | 6 | 6 | 0.212734 | 0.033446 | 0.21156 | 0.033011 | mattergen | mattergen_base |
cd-251113-ad0279c44e4746f3a39fd0b0e92d0fc0 | As2 S2 | As2 S2 | P2/m | 10 | -0.000566 | 2025-11-18 21:57:13 | 1,064 | 3.157432 | 2.504601 | 2.76924 | 0.652831 | 0.26464 | 0.388191 | 0.652831 | -17.812826 | 0.02597 | 0.127765 | 0.084807 | -18.03643 | 0.008683 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.393018363274321, 0.0, -0.0237538133261054], [0.013074306467824, 4.972415116677319, 0.0881723328543709], [0.0, 0.0, 6.75736928]], "pbc": [true, true, true], "a": 3.3931015100000006, "b": 4.97321399, "c": 6.75736928, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.393018363274321,0.0,-0.023753813326105398],[0.013074306467824013,4.972415116677319,0.08817233285437089],[0.0,0.0,6.75736928]],"pbc":[true,true,true],"a":3.3931015100000006,"b":4.97321399,"c":6.75736928,"alpha":88.984124299999... | 0.079514 | 0.127765 | [
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0.0331850... | 6 | 6 | 0.675187 | 0.239817 | 0.699077 | 0.23699 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_796469_Pd2Br6 | Pd2 Br6 | Pd2 Br6 | P-1 | 2 | -0.000017 | 2025-11-18 23:48:14 | 1,064 | 3.434896 | 3.525525 | 2.977156 | 0.090629 | 0.548369 | 0.45774 | 0.548369 | -22.070504 | 0.530103 | 0.56932 | 0.366004 | -22.223356 | 0.013535 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.001180659484691, 0.0647156854116814, 2.7833255054643606], [2.258505402371637, 5.5536834408828835, 2.792621442374792], [0.0700605965016451, -0.2340854348069756, 7.814035514138963]], "pbc": [true, true, true], "a": 6.61... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.001180659484691, 0.06471568541168139, 2.7833255054643606], [2.258505402371637, 5.5536834408828835, 2.792621442374792], [0.07006059650164506, -0.23408543480697563, 7.814035514138963]], "pbc": [true, true, true], "a": 6... | 0.488476 | 0.56932 | [
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0.06789... | 6 | 6 | 0.19451 | 0.068796 | 0.192998 | 0.069549 | mattergen | mattergen_base |
cd-251023-0fdce3a1582c4a4180a967225439db56 | B2 N2 | B2 N2 | P1 | 1 | -0.000071 | 2025-11-18 22:55:08 | 1,064 | 1.527778 | 1.496096 | 1.35724 | 0.031681 | 0.138856 | 0.170537 | 0.170537 | -35.19556 | 0.00216 | 0.001972 | 0.000995 | -35.135826 | 0.000094 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.3729421112155973, 0.0, -0.8268820626992568], [-0.8617048600081553, 1.9377486857692048, 1.3480677303502404], [0.0, 0.0, 22.13901626]], "pbc": [true, true, true], "a": 2.51288444, "b": 2.51290506, "c": 22.13901626, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.3729421112155973,0.0,-0.8268820626992568],[-0.8617048600081553,1.9377486857692048,1.3480677303502404],[0.0,0.0,22.13901626]],"pbc":[true,true,true],"a":2.51288444,"b":2.51290506,"c":22.13901626,"alpha":57.557164390000004,"bet... | 0.001709 | 0.00216 | [
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0.031593419... | 2 | 2 | 0.36395 | 0.010291 | 0.36395 | 0.010291 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-6cb1f6a4bab142f2a7e73af7a8b4b357 | In3 Te3 As1 | In3 Te3 As1 | Pm | 6 | -0.00052 | 2025-11-18 23:51:30 | 1,064 | 3.570127 | 3.882929 | 3.824957 | 0.312802 | 0.057971 | 0.254831 | 0.312802 | -23.728068 | 0.4128 | 0.289369 | 0.465508 | -24.310181 | 0.007732 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.436315074565756, 0.0, -0.0006349182971969], [0.023153690988323, 7.2935597373592165, -0.0440503031888442], [0.0, 0.0, 7.66348452]], "pbc": [true, true, true], "a": 4.43631512, "b": 7.293729510000001, "c": 7.66348452, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.436315074565756,0.0,-0.0006349182971969185],[0.023153690988322994,7.2935597373592165,-0.044050303188844155],[0.0,0.0,7.66348452]],"pbc":[true,true,true],"a":4.43631512,"b":7.293729510000001,"c":7.66348452,"alpha":90.34603858,... | 0.389226 | 0.465508 | [
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cd-251113-e23f3474368e4b2a8acdb5e85a4ae6cf | Sb2 P2 S8 | Sb2 P2 S8 | C2 | 5 | 0.007577 | 2025-11-18 22:03:42 | 1,064 | 3.157746 | 3.37925 | 2.915805 | 0.221504 | 0.463444 | 0.241941 | 0.463444 | -54.239044 | 0.038208 | 0.035052 | 0.031947 | -54.00457 | 0.011828 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.728585564243978, 0.0, 0.0036389141050705], [0.1842166042615659, 7.361384307183032, -0.0174427787835291], [0.0, 0.0, 7.23008559]], "pbc": [true, true, true], "a": 5.728586719999999, "b": 7.363709589999999, "c": 7.23008... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.728585564243978,0.0,0.0036389141050704823],[0.18421660426156586,7.361384307183032,-0.01744277878352907],[0.0,0.0,7.23008559]],"pbc":[true,true,true],"a":5.728586719999999,"b":7.363709589999999,"c":7.23008559,"alpha":90.135719... | 0.035069 | 0.038208 | [
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cd-251023-d8ee67ca7b30475eb0842ebfaab2b8c4 | Rb4 Hg2 Sb2 | Rb8 Hg4 Sb4 | Cm | 8 | -0.000204 | 2025-11-19 08:01:52 | 1,064 | 2.682715 | 3.597324 | 3.345926 | 0.914608 | 0.251398 | 0.663211 | 0.914608 | -14.975411 | 0.703038 | 0.52824 | 0.564642 | -15.876393 | 0.034516 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.93903076358257, 0.0, -0.6131843197220634], [-0.7626531460554764, 6.909782449217186, -1.402231020117302], [0.0, 0.0, 7.0782741]], "pbc": [true, true, true], "a": 6.96607084, "b": 7.091754730000001, "c": 7.0782741, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.93903076358257,0.0,-0.6131843197220634],[-0.7626531460554764,6.909782449217186,-1.402231020117302],[0.0,0.0,7.0782741]],"pbc":[true,true,true],"a":6.96607084,"b":7.091754730000001,"c":7.0782741,"alpha":101.40406853,"beta":95.... | 0.59864 | 0.703038 | [
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mtgn_3406038_Pd3Cl8 | Pd3 Cl8 | Pd3 Cl8 | P-1 | 2 | -0.000159 | 2025-11-19 00:39:33 | 1,064 | 3.777601 | 3.375306 | 2.811246 | 0.402294 | 0.56406 | 0.966354 | 0.966354 | -35.024974 | 0.98192 | 0.79498 | 0.396995 | -34.659843 | 0.032462 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.406098792248377, -0.2558225332051386, -0.3867616949433757], [-3.8984023783441835, 5.796439579773851, -3.4059617257305437], [-0.142292440346525, 0.1453526338868585, 7.181459267876627]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.406098792248377, -0.25582253320513865, -0.3867616949433757], [-3.8984023783441835, 5.796439579773851, -3.4059617257305437], [-0.14229244034652497, 0.14535263388685846, 7.181459267876627]], "pbc": [true, true, true], "... | 0.724631 | 0.98192 | [
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0.031940967... | 6 | 6 | 0.484645 | 0.12808 | 0.518018 | 0.126337 | mattergen | mattergen_base |
cd-251023-072ab9c96847488da57aaa6a3837fc6e | K1 Nb3 O7 | K2 Nb6 O14 | Cmmm | 65 | 0.002881 | 2025-11-19 05:36:06 | 1,064 | 2.756367 | 1.675291 | 2.297427 | 1.081076 | 0.622136 | 0.45894 | 1.081076 | -94.33453 | 0.056197 | 1.610497 | 3.745059 | -92.777893 | 0.008022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9429693290226995, 0.0, -0.0014068374684987], [-0.0006534560575035, 5.328378938810979, -2.6224162332919456], [0.0, 0.0, 6.71877201]], "pbc": [true, true, true], "a": 3.9429695800000006, "b": 5.9387447700000005, "c": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9429693290226995,0.0,-0.0014068374684986867],[-0.0006534560575034908,5.328378938810979,-2.6224162332919456],[0.0,0.0,6.71877201]],"pbc":[true,true,true],"a":3.9429695800000006,"b":5.9387447700000005,"c":6.71877201,"alpha":116... | 1.803918 | 3.745059 | [
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cd-251023-d683b9689fe4468fae52598344d96c12 | Cs4 As4 | Cs4 As4 | P-1 | 2 | -0.000469 | 2025-11-19 09:35:04 | 1,064 | 2.42301 | 2.761209 | 2.728823 | 0.338198 | 0.032385 | 0.305813 | 0.338198 | -25.132919 | 0.659985 | 0.484534 | 0.431944 | -25.551868 | 0.035811 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.2282017219324795, 0.0, 0.4004635662835928], [-2.4271558592562776, 6.4709019485903845, -2.00069097389303], [0.0, 0.0, 6.89865346]], "pbc": [true, true, true], "a": 7.23928665, "b": 7.1948886000000005, "c": 6.89865346, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.2282017219324795,0.0,0.40046356628359275],[-2.4271558592562776,6.4709019485903845,-2.00069097389303],[0.0,0.0,6.89865346]],"pbc":[true,true,true],"a":7.23928665,"b":7.1948886000000005,"c":6.89865346,"alpha":106.14511881,"beta... | 0.525488 | 0.659985 | [
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mtgn_2862202_Os2Se8 | Os2 Se8 | Os2 Se8 | P4/nbm | 125 | 0.011908 | 2025-11-19 05:46:50 | 1,064 | 4.575537 | 4.574519 | 3.246717 | 0.001018 | 1.327802 | 1.32882 | 1.32882 | -49.172701 | 2.250097 | 2.250094 | 0.873883 | -49.857792 | 0.033514 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7488544943347435, -0.0222869195076919, 0.0388159361520886], [0.0223631380165239, 5.748901886651821, -0.0117314335629761], [-0.017876705883145, -0.004149528375484, 6.920793689803522]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7488544943347435, -0.02228691950769189, 0.03881593615208861], [0.0223631380165239, 5.748901886651821, -0.011731433562976123], [-0.01787670588314503, -0.004149528375483951, 6.920793689803522]], "pbc": [true, true, true... | 1.791358 | 2.250097 | [
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0.01990860... | 6 | 6 | 1.681589 | 0.447706 | 1.667126 | 0.441855 | mattergen | mattergen_base |
mtgn_814361_O1F4 | O1 F4 | O1 F4 | P1 | 1 | 0.007478 | 2025-11-19 09:42:54 | 1,064 | 1.759455 | 1.564223 | 1.659138 | 0.195232 | 0.094915 | 0.100318 | 0.195232 | -12.167355 | 0.027992 | 0.017133 | 0.018383 | -12.598055 | 0.057611 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.521209439385676, -0.0518115362214657, 0.8078538507632742], [0.1723089964824782, 4.32536627003924, 0.1440333302078114], [0.0437399600031795, 0.0602893833825979, 4.876630826807946]], "pbc": [true, true, true], "a": 4.59... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.521209439385676, -0.05181153622146567, 0.8078538507632742], [0.17230899648247822, 4.32536627003924, 0.14403333020781145], [0.04373996000317946, 0.06028938338259792, 4.876630826807946]], "pbc": [true, true, true], "a":... | 0.021169 | 0.027992 | [
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mtgn_3313110_Os4S8 | Os4 S8 | Os4 S8 | P-1 | 2 | 0.007297 | 2025-11-19 06:12:22 | 1,064 | 4.025774 | 4.085768 | 2.976478 | 0.059994 | 1.10929 | 1.049296 | 1.10929 | -80.79458 | 0.611684 | 0.778715 | 0.189788 | -81.087242 | 0.032461 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.256465625618938, -0.0736820067892834, -1.7502475856885682], [-3.1190767254395624, 5.693436424773354, -0.2944797889761702], [0.1110380891914241, 0.1194300151449344, 7.046108025253704]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.256465625618938, -0.07368200678928336, -1.7502475856885682], [-3.1190767254395624, 5.693436424773354, -0.29447978897617016], [0.11103808919142415, 0.1194300151449344, 7.046108025253704]], "pbc": [true, true, true], "a... | 0.526729 | 0.778715 | [
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0.04740987... | [
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0.051417523416... | 6 | 6 | 1.157683 | 0.147635 | 1.151655 | 0.149493 | mattergen | mattergen_base |
cd-251023-473ef746aedc4da7a583f6c7b2715479 | Rb2 Ge2 Bi2 Se8 | Rb2 Ge2 Bi2 Se8 | P2_1 | 4 | -0.000684 | 2025-11-19 08:35:45 | 1,064 | 3.436246 | 3.28535 | 2.92024 | 0.150895 | 0.365111 | 0.516006 | 0.516006 | -54.798221 | 0.084176 | 0.043907 | 0.026453 | -54.972832 | 0.040014 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.223583289998993, 0.0, 3.812517442e-06], [-0.0247797611469608, 6.8487568780536, 1.1144489746105122], [0.0, 0.0, 9.31639354]], "pbc": [true, true, true], "a": 7.22358329, "b": 6.93888185, "c": 9.31639354, "alpha": 80.75... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.223583289998993,0.0,3.8125174419578528e-6],[-0.024779761146960778,6.8487568780536,1.1144489746105122],[0.0,0.0,9.31639354]],"pbc":[true,true,true],"a":7.22358329,"b":6.93888185,"c":9.31639354,"alpha":80.75773592,"beta":89.999... | 0.051512 | 0.084176 | [
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0.02... | 1 | 1 | 0.424267 | 0.166391 | 0.421773 | 0.164465 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-40d8a36d9f4248c194be6a7f61581b50 | Rb2 P2 Se6 | Rb4 P4 Se12 | C2/m | 12 | -0.000475 | 2025-11-19 08:31:56 | 1,064 | 2.488016 | 2.794134 | 2.769283 | 0.306118 | 0.024851 | 0.281267 | 0.306118 | -38.658404 | 0.063444 | 0.105757 | 0.107844 | -38.84832 | 0.015069 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.042278804762007, 0.0, -0.4181916604979559], [0.3721613278550018, 7.457213658088497, -1.3438146670863478], [0.0, 0.0, 7.61412055]], "pbc": [true, true, true], "a": 6.05673323, "b": 7.58646014, "c": 7.61412055, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.042278804762007,0.0,-0.4181916604979559],[0.3721613278550018,7.457213658088497,-1.3438146670863478],[0.0,0.0,7.61412055]],"pbc":[true,true,true],"a":6.05673323,"b":7.58646014,"c":7.61412055,"alpha":100.20282654999998,"beta":9... | 0.092348 | 0.107844 | [
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-0.010... | 1 | 1 | 0.223257 | 0.10849 | 0.222809 | 0.108915 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-4343614b13c3422a810217c87cdb653e | K3 As1 Se3 | K6 As2 Se6 | Cm | 8 | 0.005405 | 2025-11-19 11:16:20 | 1,064 | 2.225904 | 2.358275 | 2.325672 | 0.132371 | 0.032603 | 0.099769 | 0.132371 | -24.525272 | 0.015746 | 0.016177 | 0.015888 | -24.575029 | 0.012164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.11757976503196, 0.0, -1.5278972499549257], [-2.0819997507680985, 6.106478709868251, -1.617379194212619], [0.0, 0.0, 6.62615346]], "pbc": [true, true, true], "a": 6.30549381, "b": 6.65129466, "c": 6.62615346, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.11757976503196,0.0,-1.5278972499549257],[-2.0819997507680985,6.106478709868251,-1.617379194212619],[0.0,0.0,6.62615346]],"pbc":[true,true,true],"a":6.30549381,"b":6.65129466,"c":6.62615346,"alpha":104.07356893999999,"beta":10... | 0.015937 | 0.016177 | [
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0.00909... | 1 | 1 | 0.222345 | 0.173621 | 0.213331 | 0.173197 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-8dc5927704704134a25229f1af879ca7 | Cs6 Sb2 Se6 | Cs6 Sb2 Se6 | P-1 | 2 | 0.000757 | 2025-11-19 00:41:23 | 1,064 | 2.288408 | 2.249551 | 2.098195 | 0.038857 | 0.151356 | 0.190213 | 0.190213 | -47.931644 | 0.014464 | 0.01338 | 0.011057 | -47.830105 | 0.022562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.611439368411656, 0.0, 0.1546293566963552], [2.660553301582635, 7.7307234580248565, 1.1147031627632853], [0.0, 0.0, 9.85248963]], "pbc": [true, true, true], "a": 8.61282754, "b": 8.25137517, "c": 9.85248963, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.611439368411656,0.0,0.15462935669635525],[2.660553301582635,7.7307234580248565,1.1147031627632853],[0.0,0.0,9.85248963]],"pbc":[true,true,true],"a":8.61282754,"b":8.25137517,"c":9.85248963,"alpha":82.23600138,"beta":88.971291... | 0.012967 | 0.014464 | [
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... | 1 | 1 | 0.041777 | 0.089604 | 0.04407 | 0.090813 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-b1e7ec4a2c5043cb816e8e2f5d9352b9 | K3 In1 P2 Se8 | K3 In1 P2 Se8 | P1 | 1 | 0.000838 | 2025-11-19 09:25:41 | 1,064 | 2.958059 | 2.607809 | 2.475345 | 0.35025 | 0.132464 | 0.482714 | 0.482714 | -53.15562 | 0.100556 | 0.053532 | 0.025148 | -53.516396 | 0.055384 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.687946244973603, 0.0, -0.086128448924473], [0.7580497359611889, 7.058809735843472, -0.1729824459174287], [0.0, 0.0, 9.87266226]], "pbc": [true, true, true], "a": 6.688500810000001, "b": 7.10150387, "c": 9.87266226, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.687946244973603,0.0,-0.08612844892447301],[0.7580497359611889,7.058809735843472,-0.17298244591742867],[0.0,0.0,9.87266226]],"pbc":[true,true,true],"a":6.688500810000001,"b":7.10150387,"c":9.87266226,"alpha":91.39578104,"beta"... | 0.059745 | 0.100556 | [
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0.0028... | 1 | 1 | 0.207727 | 0.083371 | 0.192668 | 0.08124 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3368246_Os1Ru15 | Os1 Ru15 | Os2 Ru30 | Amm2 | 38 | -0.000024 | 2025-11-19 06:13:32 | 1,064 | 6.132245 | 5.783634 | 5.574908 | 0.348611 | 0.208726 | 0.557336 | 0.557336 | -149.935826 | 3.371294 | 6.199623 | 5.832795 | -150.028107 | 0.003513 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.471676786946805, 0.0013981372186027, -0.0031729516327882], [-0.0020809781724957, 6.3735382495420385, -0.605404420639456], [0.0036101457275664, -0.0066020845048779, 6.402165054818386]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.471676786946805, 0.0013981372186026727, -0.003172951632788226], [-0.0020809781724956894, 6.3735382495420385, -0.605404420639456], [0.0036101457275664207, -0.006602084504877896, 6.402165054818386]], "pbc": [true, true,... | 5.134571 | 6.199623 | [
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mtgn_3422239_P4Br12 | P4 Br12 | P4 Br12 | P1 | 1 | 0.000012 | 2025-11-19 05:42:53 | 1,064 | 1.825931 | 1.801116 | 1.833964 | 0.024814 | 0.032847 | 0.008033 | 0.032847 | -47.41708 | 0.004737 | 0.004497 | 0.004771 | -47.453785 | 0.029246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.180986206052965, 0.0150684462618695, -0.1693535736007831], [0.1055358807536804, 9.233788196980733, -0.9806226843992386], [0.0191114081607094, 0.0135216590432029, 11.575834188233825]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.180986206052965, 0.015068446261869518, -0.1693535736007831], [0.10553588075368037, 9.233788196980733, -0.9806226843992386], [0.019111408160709425, 0.013521659043202945, 11.575834188233825]], "pbc": [true, true, true],... | 0.004669 | 0.004771 | [
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cd-251023-52b6e3b5d29844948e6b9ddf4541d2b8 | Rb5 Ge3 Te6 | Rb10 Ge6 Te12 | Cm | 8 | 0.000549 | 2025-11-19 02:14:59 | 1,064 | 2.984195 | 2.710599 | 2.853957 | 0.273596 | 0.143358 | 0.130238 | 0.273596 | -45.713879 | 1.539812 | 0.097193 | 0.420083 | -46.837151 | 0.030516 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.696778885025795, 0.0, 2.8483814980417934], [4.331114546460263, 7.393027181645269, 1.4251788999088157], [0.0, 0.0, 9.57457485]], "pbc": [true, true, true], "a": 9.15135182, "b": 8.68599672, "c": 9.57457485, "alpha": 80... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.696778885025795,0.0,2.8483814980417934],[4.331114546460263,7.393027181645269,1.4251788999088157],[0.0,0.0,9.57457485]],"pbc":[true,true,true],"a":9.15135182,"b":8.68599672,"c":9.57457485,"alpha":80.55633603,"beta":71.86526942... | 0.685696 | 1.539812 | [
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0.0096... | 1 | 1 | 0.349426 | 0.220464 | 0.364128 | 0.211803 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_1308906_Pd4S8 | Pd4 S8 | Pd4 S8 | Pa-3 | 205 | 0.006631 | 2025-11-19 00:08:03 | 1,064 | 1.620471 | 1.616954 | 1.623513 | 0.003517 | 0.006559 | 0.003042 | 0.006559 | -56.262216 | 2.939886 | 2.952125 | 2.919657 | -55.973801 | 0.001175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.977554014933334, -0.0145457026076535, 0.018833097229221], [0.0147116966743248, 5.975766993436155, 0.0119893481592025], [-0.0179990794851245, -0.0107938383626329, 5.9740519106331105]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.977554014933334, -0.014545702607653473, 0.018833097229221035], [0.01471169667432483, 5.975766993436155, 0.011989348159202514], [-0.017999079485124497, -0.010793838362632927, 5.9740519106331105]], "pbc": [true, true, t... | 2.937222 | 2.952125 | [
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0.06283989... | 6 | 6 | 0.272659 | 0.05022 | 0.271118 | 0.050193 | mattergen | mattergen_base |
cd-251023-d65a06281f094d0ba33ca22887777657 | Rb4 Ge2 Sb2 | Rb4 Ge2 Sb2 | P-1 | 2 | -0.001374 | 2025-11-18 23:56:17 | 1,064 | 2.127909 | 3.37934 | 2.785444 | 1.251431 | 0.593896 | 0.657535 | 1.251431 | -23.176352 | 1.109728 | 0.344875 | 0.541386 | -23.698454 | 0.02963 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.360063019384644, 0.0, 0.1920663339823203], [2.608674534360258, 6.535223391894973, 1.9626910656684837], [0.0, 0.0, 6.74820872]], "pbc": [true, true, true], "a": 7.362568649999999, "b": 7.30523674, "c": 6.74820872, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.360063019384644,0.0,0.19206633398232034],[2.608674534360258,6.535223391894973,1.9626910656684837],[0.0,0.0,6.74820872]],"pbc":[true,true,true],"a":7.362568649999999,"b":7.30523674,"c":6.74820872,"alpha":74.41491667,"beta":88.... | 0.66533 | 1.109728 | [
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-0.03... | 1 | 1 | 0.757952 | 0.438646 | 0.753426 | 0.438311 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-1d2aef9330064d1dbbd21eb73b516e23 | Cs4 Sn2 Se4 | Cs4 Sn2 Se4 | P-1 | 2 | 0.003493 | 2025-11-19 09:08:10 | 1,064 | 3.200994 | 2.427816 | 2.582901 | 0.773177 | 0.155085 | 0.618092 | 0.773177 | -34.399435 | 0.114714 | 0.017114 | 0.027895 | -34.657745 | 0.044421 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.3203086050318245, 0.0, 0.0299084918088262], [0.2253160698372033, 7.774419690715442, -2.4047634138897975], [0.0, 0.0, 8.65646046]], "pbc": [true, true, true], "a": 6.320379370000001, "b": 8.14096161, "c": 8.65646046, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.3203086050318245,0.0,0.029908491808826175],[0.22531606983720326,7.774419690715442,-2.4047634138897975],[0.0,0.0,8.65646046]],"pbc":[true,true,true],"a":6.320379370000001,"b":8.14096161,"c":8.65646046,"alpha":107.18096004,"bet... | 0.053241 | 0.114714 | [
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cd-251023-4b3848082f334ad080c31fae0c005a13 | Ba2 Te2 Se6 | Ba2 Te2 Se6 | P2_1/m | 11 | 0.001174 | 2025-11-19 07:58:04 | 1,064 | 3.341968 | 5.243271 | 2.737751 | 1.901303 | 2.505519 | 0.604217 | 2.505519 | -39.305599 | 0.075824 | 1.338277 | 0.044526 | -39.537228 | 0.02145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.748056016848943, 0.0, -2.153641726371313], [0.0309989269936514, 7.18244444820786, 0.0511090300420767], [0.0, 0.0, 8.14685701]], "pbc": [true, true, true], "a": 6.13826691, "b": 7.18269318, "c": 8.14685701, "alpha": 89... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.748056016848943,0.0,-2.153641726371313],[0.030998926993651435,7.18244444820786,0.05110903004207671],[0.0,0.0,8.14685701]],"pbc":[true,true,true],"a":6.13826691,"b":7.18269318,"c":8.14685701,"alpha":89.59230384,"beta":110.5396... | 0.486209 | 1.338277 | [
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0.0500... | 1 | 6 | 1.825916 | 0.417256 | 1.890773 | 0.422453 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-4efd07feacc8470083512f287ee8cdbf | Cs4 Rb4 Te4 | Cs4 Rb4 Te4 | Pnma | 62 | -0.000101 | 2025-11-19 00:00:06 | 1,064 | 2.170457 | 2.190548 | 2.201973 | 0.020091 | 0.011425 | 0.031516 | 0.031516 | -31.959283 | 0.013592 | 0.01422 | 0.013601 | -32.030979 | 0.023884 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.559602706772307, 0.0, 0.0013878596203471], [-0.000974081119729, 9.429430923617758, -0.0030586456977309], [0.0, 0.0, 11.39349202]], "pbc": [true, true, true], "a": 5.55960288, "b": 9.42943147, "c": 11.39349202, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.559602706772307,0.0,0.0013878596203470979],[-0.0009740811197290315,9.429430923617758,-0.003058645697730902],[0.0,0.0,11.39349202]],"pbc":[true,true,true],"a":5.55960288,"b":9.42943147,"c":11.39349202,"alpha":90.01858516,"beta... | 0.013804 | 0.01422 | [
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cd-251023-5e247feebe1d41e89a64d50717eb42f1 | Rb5 P2 Se7 | Rb5 P2 Se7 | P1 | 1 | 0.002849 | 2025-11-19 02:06:07 | 1,064 | 2.217167 | 2.273609 | 2.32694 | 0.056441 | 0.053331 | 0.109773 | 0.109773 | -50.991226 | 0.150101 | 0.231724 | 0.288877 | -51.231564 | 0.034211 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.3164587625320765, 0.0, 0.2717305680387407], [-0.5116309224407328, 6.964758217822332, -1.474401299718039], [0.0, 0.0, 9.88911821]], "pbc": [true, true, true], "a": 7.32150301, "b": 7.137470310000001, "c": 9.88911821, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.3164587625320765,0.0,0.27173056803874074],[-0.5116309224407328,6.964758217822332,-1.474401299718039],[0.0,0.0,9.88911821]],"pbc":[true,true,true],"a":7.32150301,"b":7.137470310000001,"c":9.88911821,"alpha":101.92153615,"beta"... | 0.223568 | 0.288877 | [
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-... | 1 | 1 | 0.166198 | 0.128987 | 0.175031 | 0.130109 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_1043029_Os1S4 | Os1 S4 | Os1 S4 | P2/m | 10 | 0.029259 | 2025-11-19 06:08:09 | 1,064 | 3.029152 | 3.70595 | 1.747356 | 0.676798 | 1.958595 | 1.281796 | 1.958595 | -28.064977 | 2.329777 | 0.921666 | 3.596978 | -27.958725 | 0.003587 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6913667467428004, 0.0025242982269092, -0.0012121263705114], [-0.0030189585684825, 4.571047320732636, 0.1827141450044968], [0.0031417324544552, 0.131069158748288, 5.785307033517529]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6913358215630447, 0.0025427547522341243, -0.0011610536247550927], [-0.002994068876025441, 4.5715175033909015, 0.18211448704701952], [0.003223074684409636, 0.13030583015792033, 5.785755580726572]], "pbc": [true, true, ... | 2.282807 | 3.596978 | [
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cd-251023-d6b890830ec74d6581c4846063e16ded | Rb3 As5 | Rb3 As5 | P1 | 1 | -0.001424 | 2025-11-19 04:51:13 | 1,064 | 2.133052 | 2.197313 | 1.812392 | 0.064261 | 0.384922 | 0.320661 | 0.384922 | -29.00508 | 0.273153 | 0.337025 | 0.321812 | -29.258644 | 0.037839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.599230131634106, 0.0, 2.060470277905631], [1.4890694457321025, 6.38808571648166, 2.234391683126919], [0.0, 0.0, 6.93588976]], "pbc": [true, true, true], "a": 6.91342, "b": 6.92946413, "c": 6.93588976, "alpha": 71.1889... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.599230131634106,0.0,2.060470277905631],[1.4890694457321025,6.38808571648166,2.234391683126919],[0.0,0.0,6.93588976]],"pbc":[true,true,true],"a":6.91342,"b":6.92946413,"c":6.93588976,"alpha":71.18896713,"beta":72.6601281,"gamm... | 0.310664 | 0.337025 | [
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mtgn_2853180_Ni6O8 | Ni6 O8 | Ni12 O16 | I4_1/amd | 141 | 0.037242 | 2025-11-19 09:05:23 | 1,064 | 3.807757 | 3.228055 | 3.807062 | 0.579701 | 0.579007 | 0.000695 | 0.579701 | -82.859744 | 4.886237 | 5.429368 | 4.88244 | -67.054153 | 0.017898 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.636563547186801, -0.0125695761393506, -0.0088947641399417], [-2.8246270090091135, 4.500132321427964, -2.8163242955981196], [0.0051312945247644, -0.0014672913022398, 5.63836759331249]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.636563547186801, -0.012569576139350643, -0.008894764139941728], [-2.8246270090091135, 4.500132321427964, -2.8163242955981196], [0.005131294524764404, -0.0014672913022397874, 5.63836759331249]], "pbc": [true, true, tru... | 5.066015 | 5.429368 | [
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mtgn_1048398_Ni3Te8 | Ni3 Te8 | Ni6 Te16 | C2/m | 12 | 0.003014 | 2025-11-19 08:23:32 | 1,064 | 4.017505 | 4.669926 | 4.431143 | 0.65242 | 0.238782 | 0.413638 | 0.65242 | -42.947585 | 3.698601 | 3.911497 | 4.231481 | -43.979019 | 0.022592 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8333077150677046, -0.0004104873350693, 0.6532874847917148], [2.0723303468528615, 6.609788760101977, -0.6521019116932402], [0.0723253473127377, -0.1895853967713871, 11.166117817104567]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8333077150677046, -0.00041048733506927155, 0.6532874847917148], [2.0723303468528615, 6.609788760101977, -0.6521019116932402], [0.07232534731273768, -0.18958539677138705, 11.166117817104567]], "pbc": [true, true, true]... | 3.947193 | 4.231481 | [
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0.11722340... | 6 | 6 | 1.382198 | 0.738523 | 1.393465 | 0.739604 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-86dc4fb7eb96418f9f98fa5f9767d62f | Rb6 Ge2 Te6 | Rb6 Ge2 Te6 | P1 | 1 | 0.002334 | 2025-11-19 05:21:38 | 1,064 | 2.578617 | 2.851586 | 2.710576 | 0.272969 | 0.14101 | 0.13196 | 0.272969 | -43.947046 | 0.041999 | 0.203325 | 0.127371 | -44.622738 | 0.03458 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.854163646562198, 0.0, 4.323544831682299], [2.0835730625379703, 8.279617214839726, 1.9341139746728073], [0.0, 0.0, 9.61860392]], "pbc": [true, true, true], "a": 8.96554106, "b": 8.754092459999999, "c": 9.61860392, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.854163646562198,0.0,4.323544831682299],[2.0835730625379703,8.279617214839726,1.9341139746728073],[0.0,0.0,9.61860392]],"pbc":[true,true,true],"a":8.96554106,"b":8.754092459999999,"c":9.61860392,"alpha":77.23585239000002,"beta... | 0.124232 | 0.203325 | [
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-0.00674... | 1 | 1 | 0.33279 | 0.1637 | 0.334246 | 0.16414 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3502788_P1Br8 | P1 Br8 | P1 Br8 | P-1 | 2 | 0.018355 | 2025-11-19 04:55:40 | 1,064 | 2.21277 | 2.024272 | 1.938155 | 0.188498 | 0.086117 | 0.274615 | 0.274615 | -18.852698 | 0.758981 | 1.072929 | 0.511904 | -19.16095 | 0.036394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.752714945314798, 0.3775929266265823, -0.9949506923746502], [-2.583551972929383, 6.282227008259686, 0.257505287842989], [-0.1897431243414979, -0.0952553053835605, 8.236473604016304]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.752714945314798, 0.37759292662658234, -0.9949506923746502], [-2.583551972929383, 6.282227008259686, 0.25750528784298904], [-0.18974312434149787, -0.09525530538356047, 8.236473604016304]], "pbc": [true, true, true], "a... | 0.781271 | 1.072929 | [
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-0.00599... | 6 | 6 | 0.364752 | -0.004633 | 0.349073 | 0.000657 | mattergen | mattergen_base |
mtgn_3269003_Pd2Br9 | Pd2 Br9 | Pd2 Br9 | P-1 | 2 | 0.001829 | 2025-11-19 00:46:48 | 1,064 | 2.96996 | 3.145694 | 3.280611 | 0.175734 | 0.134917 | 0.310651 | 0.310651 | -27.174462 | 1.015216 | 1.398388 | 0.849003 | -27.046448 | 0.026647 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.85847133214896, 0.007083861441335, 3.9153121716903447], [-0.3058322492309776, 6.5210008512922375, 0.3995841379510496], [-0.0302539245424743, -0.2216999457622436, 7.9072064176376955]], "pbc": [true, true, true], "a": 8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.85847133214896, 0.007083861441335041, 3.9153121716903447], [-0.30583224923097757, 6.5210008512922375, 0.39958413795104963], [-0.030253924542474254, -0.2216999457622436, 7.9072064176376955]], "pbc": [true, true, true],... | 1.087536 | 1.398388 | [
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0.053... | 6 | 6 | 0.278747 | 0.026608 | 0.265 | 0.030132 | mattergen | mattergen_base |
cd-251023-f165b97d532246d989d0ce170c88bd8a | Cs4 Te2 Se4 | Cs8 Te4 Se8 | Aea2 | 41 | -0.003709 | 2025-11-19 11:12:38 | 1,064 | 2.623965 | 2.969626 | 3.437286 | 0.345661 | 0.46766 | 0.813322 | 0.813322 | -32.129884 | 0.312714 | 0.525622 | 0.847253 | -31.979036 | 0.031134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.147434907184008, 0.0, 0.0083460346260513], [2.3667145113335972, 6.742434912216511, -0.004670566001827], [0.0, 0.0, 8.36628243]], "pbc": [true, true, true], "a": 7.147439780000001, "b": 7.145753140000001, "c": 8.366282... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.147434907184008,0.0,0.008346034626051307],[2.3667145113335972,6.742434912216511,-0.004670566001827012],[0.0,0.0,8.36628243]],"pbc":[true,true,true],"a":7.147439780000001,"b":7.145753140000001,"c":8.36628243,"alpha":90.0374493... | 0.561863 | 0.847253 | [
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cd-251023-df46503ab915460180ca546881396cd1 | Rb4 Ge2 Te6 | Rb4 Ge2 Te6 | P-1 | 2 | -0.000047 | 2025-11-19 08:21:54 | 1,064 | 2.787576 | 2.855692 | 2.717794 | 0.068117 | 0.137898 | 0.069781 | 0.137898 | -39.180897 | 0.272172 | 0.483403 | 0.178343 | -39.762833 | 0.022965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.813242779408422, 0.0, 2.675138823984721], [2.445370189959998, 6.642740764019705, 2.9508047761200173], [0.0, 0.0, 10.08949733]], "pbc": [true, true, true], "a": 8.25851866, "b": 7.66896923, "c": 10.08949733, "alpha": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.813242779408422,0.0,2.675138823984721],[2.445370189959998,6.642740764019705,2.9508047761200173],[0.0,0.0,10.08949733]],"pbc":[true,true,true],"a":8.25851866,"b":7.66896923,"c":10.08949733,"alpha":67.37041233000001,"beta":71.0... | 0.311306 | 0.483403 | [
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0.0086779... | 1 | 1 | 0.359945 | 0.194811 | 0.361901 | 0.198945 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-b2d7b22039db4aefa6e97c91ac184c2e | K1 Rb3 Sn4 | K1 Rb3 Sn4 | Pm | 6 | 0.002557 | 2025-11-19 05:30:25 | 1,064 | 3.797495 | 3.080502 | 2.554435 | 0.716993 | 0.526066 | 1.243059 | 1.243059 | -20.768424 | 1.803847 | 1.431325 | 1.617109 | -21.89642 | 0.041154 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8453118884145, 0.0, -0.0058995522490571], [-0.010866094218107, 8.667309210063655, -2.3241052024390902], [0.0, 0.0, 8.72449694]], "pbc": [true, true, true], "a": 4.84531548, "b": 8.97350723, "c": 8.72449694, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.8453118884145,0.0,-0.005899552249057073],[-0.010866094218106987,8.667309210063655,-2.3241052024390902],[0.0,0.0,8.72449694]],"pbc":[true,true,true],"a":4.84531548,"b":8.97350723,"c":8.72449694,"alpha":105.01051468999998,"beta... | 1.617427 | 1.803847 | [
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mtgn_3178442_O2F16 | O2 F16 | O2 F16 | P1 | 1 | 0.001241 | 2025-11-19 09:27:53 | 1,064 | 1.407921 | 1.346993 | 1.335333 | 0.060928 | 0.01166 | 0.072588 | 0.072588 | -38.568158 | 0.006392 | 0.017038 | 0.003819 | -40.407028 | 0.008439 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.181991468125927, 0.4280878682997388, -0.7475282369688468], [-1.3344346634522433, 7.055994868527473, -1.1496767465235531], [0.3368955878300602, 0.5879381541976023, 7.081101797272956]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.181991468125927, 0.42808786829973877, -0.7475282369688468], [-1.3344346634522433, 7.055994868527473, -1.1496767465235531], [0.3368955878300602, 0.5879381541976023, 7.081101797272956]], "pbc": [true, true, true], "a": ... | 0.009083 | 0.017038 | [
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cd-251023-546890f768a94b39bdbc418210f1f6ac | Cs2 As1 P2 Se6 | Cs4 As2 P4 Se12 | C2/m | 12 | 0.001275 | 2025-11-19 09:17:08 | 1,064 | 3.044169 | 2.785976 | 2.673416 | 0.258193 | 0.11256 | 0.370753 | 0.370753 | -43.133612 | 0.252121 | 0.132898 | 0.207487 | -43.855038 | 0.038325 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.527494805496575, 0.0, 0.0245681317870201], [0.0202295634818286, 6.846705548526889, -3.6859713712009223], [0.0, 0.0, 8.12019105]], "pbc": [true, true, true], "a": 6.527541039999999, "b": 7.775871079999999, "c": 8.12019... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.527494805496575,0.0,0.024568131787020074],[0.020229563481828573,6.846705548526889,-3.6859713712009223],[0.0,0.0,8.12019105]],"pbc":[true,true,true],"a":6.527541039999999,"b":7.775871079999999,"c":8.12019105,"alpha":118.296004... | 0.197502 | 0.252121 | [
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-0.... | 1 | 1 | 0.539565 | 0.080814 | 0.521041 | 0.092271 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-c8f9edbc67194502b488929e3cef7e19 | null | null | null | null | 0.006617 | 2025-11-19 10:18:07 | 1,064 | 2.433283 | 2.425253 | 2.464679 | 0.00803 | 0.039427 | 0.031397 | 0.039427 | -35.095062 | 0.016295 | 0.015813 | 0.027285 | -35.336239 | null | {} | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.426337230778315,0.0,1.0576077212738484],[-0.3424852411656277,7.622462831532979,2.6954962357650682],[0.0,0.0,7.18831423]],"pbc":[true,true,true],"a":7.50126781,"b":8.0922763,"c":7.18831423,"alpha":70.54326660000001,"beta":81.8... | 0.019798 | 0.027285 | [
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-0.05... | null | 1 | null | 0.135068 | 0.125761 | null | null | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-351d284e95a4414fb743ab6522f5b0b2 | Na2 P2 Se6 | Na2 P2 Se6 | P1 | 1 | 0.002639 | 2025-11-19 09:45:49 | 1,064 | 4.775363 | 3.327219 | 3.015183 | 1.448145 | 0.312036 | 1.76018 | 1.76018 | -38.585423 | 0.827885 | 0.110377 | 0.073677 | -38.387093 | 0.055971 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.065678568555365, 0.0, 0.1367141043923587], [0.0698732019350756, 6.061058144002971, 2.8836529254317016], [0.0, 0.0, 7.48344236]], "pbc": [true, true, true], "a": 6.06721907, "b": 6.712433409999998, "c": 7.48344236, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.065678568555365,0.0,0.13671410439235868],[0.06987320193507561,6.061058144002971,2.8836529254317016],[0.0,0.0,7.48344236]],"pbc":[true,true,true],"a":6.06721907,"b":6.712433409999998,"c":7.48344236,"alpha":64.55790222,"beta":8... | 0.337313 | 0.827885 | [
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0.01297... | 1 | 1 | 1.410857 | 0.238999 | 1.466946 | 0.233317 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-825b801b7eae431480628e69f919071e | Cs2 Ge2 P1 Se6 | Cs4 Ge4 P2 Se12 | Cm | 8 | 0.000643 | 2025-11-19 02:10:39 | 1,064 | 2.723597 | 2.586537 | 2.542654 | 0.137061 | 0.043883 | 0.180944 | 0.180944 | -43.362678 | 0.3484 | 0.182406 | 0.197451 | -43.738743 | 0.041868 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.662470707326714, 0.0, -0.3723936670437328], [-0.2118668426310381, 6.854572820871862, -3.684073228587056], [0.0, 0.0, 8.26292773]], "pbc": [true, true, true], "a": 6.67286992, "b": 7.784757650000001, "c": 8.26292773, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.662470707326714,0.0,-0.37239366704373283],[-0.21186684263103808,6.854572820871862,-3.684073228587056],[0.0,0.0,8.26292773]],"pbc":[true,true,true],"a":6.67286992,"b":7.784757650000001,"c":8.26292773,"alpha":118.24493963000002... | 0.242752 | 0.3484 | [
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... | 1 | 1 | 0.207894 | 0.092653 | 0.201336 | 0.09714 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-1fb6e9cad1674ad8911e1fa8a90807ea | K2 Ge2 Te6 | K2 Ge2 Te6 | P-1 | 2 | -0.001121 | 2025-11-19 00:51:18 | 1,064 | 4.42436 | 3.95794 | 3.958686 | 0.46642 | 0.000746 | 0.465675 | 0.46642 | -33.755749 | 1.272896 | 0.904372 | 1.043452 | -34.211666 | 0.067004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.387878976542582, 0.0, 0.5733206382235564], [-0.7784823509705404, 8.058218005688289, -2.4194396982605784], [0.0, 0.0, 8.51241359]], "pbc": [true, true, true], "a": 5.418296450000001, "b": 8.44953257, "c": 8.51241359, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.387878976542582,0.0,0.5733206382235564],[-0.7784823509705404,8.058218005688289,-2.4194396982605784],[0.0,0.0,8.51241359]],"pbc":[true,true,true],"a":5.418296450000001,"b":8.44953257,"c":8.51241359,"alpha":106.63896731999999,"... | 1.073573 | 1.272896 | [
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0.05742249... | 1 | 1 | 0.451982 | 0.79461 | 0.428321 | 0.762858 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-897206797c014cb1ab693ddd44c7edd3 | Cs6 P2 Se6 | Cs6 P2 Se6 | P-1 | 2 | -0.001924 | 2025-11-19 09:33:20 | 1,064 | 2.219362 | 2.155624 | 2.260493 | 0.063738 | 0.104869 | 0.04113 | 0.104869 | -49.602859 | 0.012977 | 0.010716 | 0.015063 | -49.815563 | 0.060326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.411592691389034, 0.0, -0.7263249625226225], [1.1723273993501377, 7.229198858401228, 1.2735617107706385], [0.0, 0.0, 11.19417641]], "pbc": [true, true, true], "a": 7.44709703, "b": 7.43354741, "c": 11.19417641, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.411592691389034,0.0,-0.7263249625226225],[1.1723273993501377,7.229198858401228,1.2735617107706385],[0.0,0.0,11.19417641]],"pbc":[true,true,true],"a":7.44709703,"b":7.43354741,"c":11.19417641,"alpha":80.13506173000002,"beta":9... | 0.012919 | 0.015063 | [
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... | 1 | 1 | 0.170247 | 0.063827 | 0.16889 | 0.063543 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-46159cad23dd4209a703705c14c8c591 | Cs1 K2 Rb3 Ta1 Nb1 O8 | Cs1 K2 Rb3 Ta1 Nb1 O8 | P1 | 1 | null | 2025-11-19 07:07:31 | 1,064 | 1.693961 | 1.696144 | 1.693666 | 0.002183 | 0.002478 | 0.000295 | 0.002478 | -103.137654 | 0.001978 | 0.001975 | 0.001948 | -102.688026 | 0.011894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.619477931614116, 0.0, 0.0050657880856723], [-0.006269187160629, 7.232343274806567, -0.0332775359824984], [0.0, 0.0, 8.35490313]], "pbc": [true, true, true], "a": 6.619479870000001, "b": 7.23242255, "c": 8.35490313, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.619477931614116,0.0,0.0050657880856723155],[-0.006269187160629043,7.232343274806567,-0.033277535982498385],[0.0,0.0,8.35490313]],"pbc":[true,true,true],"a":6.619479870000001,"b":7.23242255,"c":8.35490313,"alpha":90.2636280000... | 0.001967 | 0.001978 | [
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-0... | 0 | 0 | 0.037941 | 0.001317 | 0.038216 | -0.00122 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-1f9f2d429dba4e57b1f68a772f4972f3 | Rb4 Sn2 As2 | Rb4 Sn2 As2 | Imm2 | 44 | 0.001952 | 2025-11-19 10:07:42 | 1,064 | 3.262588 | 2.820282 | 2.32168 | 0.442306 | 0.498602 | 0.940908 | 0.940908 | -23.303433 | 0.398472 | 0.286514 | 0.231298 | -23.833786 | 0.020794 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.240380148235394, 0.0, 0.0037540684662496], [-0.0374907181631881, 7.340527858442948, 0.009372099315612], [0.0, 0.0, 10.59825116]], "pbc": [true, true, true], "a": 4.240381809999999, "b": 7.340629580000001, "c": 10.5982... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.240380148235394,0.0,0.0037540684662496224],[-0.03749071816318815,7.340527858442948,0.009372099315612031],[0.0,0.0,10.59825116]],"pbc":[true,true,true],"a":4.240381809999999,"b":7.340629580000001,"c":10.59825116,"alpha":89.926... | 0.305428 | 0.398472 | [
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-0.012... | 1 | 1 | 0.678184 | 0.45354 | 0.673649 | 0.458815 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3239574_Ni2I8 | Ni2 I8 | Ni2 I8 | P-1 | 2 | 0.002778 | 2025-11-19 05:42:53 | 1,064 | 2.451385 | 2.83596 | 2.958184 | 0.384574 | 0.122224 | 0.506798 | 0.506798 | -23.577511 | 2.090165 | 1.724548 | 0.942842 | -24.104824 | 0.026598 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.034487765556733, 0.124526084221112, 0.4559456783674867], [1.4116779877190138, 6.588536840005059, 0.4311793584250682], [0.0139585912239008, -0.0265946518665085, 8.364503423729758]], "pbc": [true, true, true], "a": 7.05... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.034487765556733, 0.12452608422111197, 0.4559456783674867], [1.4116779877190138, 6.588536840005059, 0.43117935842506816], [0.01395859122390084, -0.0265946518665085, 8.364503423729758]], "pbc": [true, true, true], "a": ... | 1.585852 | 2.090165 | [
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0.1122853... | 6 | 6 | 0.265688 | 0.019489 | 0.277395 | 0.029854 | mattergen | mattergen_base |
mtgn_3307724_Pb4Cl8 | Pb4 Cl8 | Pb4 Cl8 | Pnma | 62 | -0.000073 | 2025-11-19 11:10:11 | 1,064 | 2.174358 | 2.158688 | 2.161004 | 0.01567 | 0.002316 | 0.013354 | 0.01567 | -43.103117 | 0.005887 | 0.005976 | 0.006293 | -43.531509 | 0.006815 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.533307673120888, -0.0003659597158066, -0.0005126734598592], [0.0017289153389365, 7.5353386182834345, 0.0118095256790263], [0.0013394658908713, -0.0103933995433644, 10.975681781877276]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.533307673120888, -0.00036595971580657006, -0.00051267345985923], [0.0017289153389365229, 7.5353386182834345, 0.011809525679026276], [0.0013394658908712626, -0.01039339954336439, 10.975681781877276]], "pbc": [true, tru... | 0.006052 | 0.006293 | [
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mtgn_3406300_Ni4S4 | Ni4 S4 | Ni4 S4 | Pnma | 62 | -0.000464 | 2025-11-19 05:29:19 | 1,064 | 3.299674 | 2.780188 | 3.583852 | 0.519485 | 0.803664 | 0.284179 | 0.803664 | -41.219664 | 3.669529 | 3.212156 | 4.097853 | -42.607384 | 0.011975 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.669957257814881, 0.0015917282822313, -0.0022254175199699], [-0.0027875647697562, 6.346900801574637, -0.0218782924828909], [0.0036096636060699, 0.0202757402153288, 5.871500984172449]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.669902497077426, 0.0015918329694865397, -0.0022280643451603657], [-0.0027869463611795886, 6.346028918288512, -0.02187526607717728], [0.0036051475071242163, 0.020274452553121887, 5.871123725629681]], "pbc": [true, true... | 3.659846 | 4.097853 | [
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0.08457... | 6 | 6 | 0.307849 | 0.238932 | 0.305655 | 0.238773 | mattergen | mattergen_base |
mtgn_3245795_Pd2F6 | Pd2 F6 | Pd6 F18 | R-3c | 167 | 0.000049 | 2025-11-19 00:36:12 | 1,064 | 3.169738 | 3.161416 | 3.130624 | 0.008323 | 0.030791 | 0.039114 | 0.039114 | -31.388555 | 1.427705 | 1.47978 | 1.538671 | -31.696445 | 0.011086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.637994630738453, -0.0031948531076718, 2.463303033409756], [1.6672999762697551, 4.326608677357146, 2.466665525636212], [-0.0050754178091977, -0.0091519888828605, 5.6104213050185745]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.637994630738453, -0.003194853107671759, 2.463303033409756], [1.6672999762697551, 4.326608677357146, 2.466665525636212], [-0.005075417809197692, -0.009151988882860491, 5.6104213050185745]], "pbc": [true, true, true], "... | 1.482052 | 1.538671 | [
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-0.1208... | 6 | 6 | 0.197604 | 1.34688 | 0.203298 | 1.326832 | mattergen | mattergen_base |
mtgn_635510_Pd4Se4 | Pd4 Se4 | Pd4 Se4 | Cmc2_1 | 36 | 0.006904 | 2025-11-19 01:55:23 | 1,064 | 5.369102 | 4.055969 | 5.301607 | 1.313133 | 1.245637 | 0.067495 | 1.313133 | -36.950889 | 3.576864 | 4.297789 | 4.562843 | -37.016102 | 0.002489 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.20126858124757, 0.0041306791953085, -0.8761102685752686], [-0.005056241911883, 5.582009278323604, -0.0098197288953618], [0.0432643703249053, 0.0091557496696694, 6.640025935609247]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.20126858124757, 0.004130679195308508, -0.8761102685752686], [-0.0050562419118829645, 5.582009278323604, -0.009819728895361814], [0.04326437032490534, 0.009155749669669398, 6.640025935609247]], "pbc": [true, true, true... | 4.145832 | 4.562843 | [
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0.08433779754... | 6 | 6 | 0.851728 | 0.289971 | 0.852564 | 0.290661 | mattergen | mattergen_base |
mtgn_660159_Pd2F4 | Pd2 F4 | Pd2 F4 | P2_1/c | 14 | 0.000155 | 2025-11-19 10:04:14 | 1,064 | 2.940072 | 1.998747 | 3.613527 | 0.941325 | 1.614781 | 0.673455 | 1.614781 | -24.658851 | 0.811494 | 0.872347 | 0.751385 | -24.790295 | 0.013152 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.321827101946845, -0.015622947929189, 0.0529987195501289], [0.0255613409103602, 3.8686691604180092, 1.7646419953876984], [-0.0338273034201089, -0.0396847760540478, 5.607040833559429]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.321827101946845, -0.015622947929188958, 0.052998719550128935], [0.025561340910360195, 3.8686691604180092, 1.7646419953876984], [-0.03382730342010889, -0.039684776054047764, 5.607040833559429]], "pbc": [true, true, tru... | 0.811742 | 0.872347 | [
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-0.07495... | 6 | 6 | 0.222884 | 0.240459 | 0.225882 | 0.237489 | mattergen | mattergen_base |
mtgn_643475_Os1Cl10 | Os1 Cl10 | Os1 Cl10 | P-1 | 2 | 0.000161 | 2025-11-19 08:14:28 | 1,064 | 1.703701 | 1.901377 | 2.122115 | 0.197676 | 0.220738 | 0.418414 | 0.418414 | -31.504284 | 0.71421 | 0.388245 | 0.450635 | -31.984211 | 0.054942 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.801586706121961, 0.0097693246336903, 0.3370355133393005], [-1.3718809284095326, 6.407455402165058, -2.651964768189283], [-0.1009522476229459, 0.0510054299067036, 8.083556349762416]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.801586706121961, 0.00976932463369034, 0.3370355133393005], [-1.3718809284095326, 6.407455402165058, -2.651964768189283], [-0.10095224762294593, 0.05100542990670356, 8.083556349762416]], "pbc": [true, true, true], "a":... | 0.517697 | 0.71421 | [
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cd-251023-8717b2f8774f40b381ecd0d75b1897e6 | K2 Pb2 O5 | K2 Pb2 O5 | P1 | 1 | 0.000441 | 2025-11-19 06:17:23 | 1,064 | 2.400759 | 2.5831 | 2.522988 | 0.182341 | 0.060112 | 0.122229 | 0.182341 | -44.31197 | 0.296385 | 0.175797 | 0.244472 | -44.544338 | 0.019612 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.344585987858355, 0.0, 0.2966237676357371], [-0.8771398759316178, 5.264164427015867, -4.3726199771681795], [0.0, 0.0, 8.86921999]], "pbc": [true, true, true], "a": 3.35771367, "b": 6.89931931, "c": 8.86921999, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.344585987858355,0.0,0.29662376763573706],[-0.8771398759316178,5.264164427015867,-4.3726199771681795],[0.0,0.0,8.86921999]],"pbc":[true,true,true],"a":3.35771367,"b":6.89931931,"c":8.86921999,"alpha":129.32922928,"beta":84.931... | 0.238885 | 0.296385 | [
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-0... | 0 | 0 | 0.240375 | 0.341698 | 0.23882 | 0.33997 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-a0476608d3b44ac3b584bce8cbd4393c | K2 P2 Se6 | K2 P2 Se6 | P-1 | 2 | 0.000062 | 2025-11-19 00:13:46 | 1,064 | 2.558414 | 3.036632 | 3.017812 | 0.478218 | 0.01882 | 0.459398 | 0.478218 | -38.733774 | 0.103834 | 0.165331 | 0.163065 | -38.968353 | 0.013179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.000480000154861, 0.0, 0.4321318922583062], [-0.551717183753932, 7.254319118161772, -1.2795621893266753], [0.0, 0.0, 7.41072946]], "pbc": [true, true, true], "a": 6.01602013, "b": 7.38693557, "c": 7.41072946, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.000480000154861,0.0,0.4321318922583062],[-0.551717183753932,7.254319118161772,-1.2795621893266753],[0.0,0.0,7.41072946]],"pbc":[true,true,true],"a":6.01602013,"b":7.38693557,"c":7.41072946,"alpha":99.97506775000001,"beta":85.... | 0.144077 | 0.165331 | [
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0.003... | 1 | 1 | 0.331249 | 0.081219 | 0.326175 | 0.081934 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_667226_Ni2I6 | Ni2 I6 | Ni2 I6 | P-31m | 162 | 0.000572 | 2025-11-19 06:04:57 | 1,064 | 3.863345 | 3.854824 | 2.358154 | 0.008521 | 1.49667 | 1.505191 | 1.505191 | -20.414014 | 1.905344 | 1.898543 | 1.171064 | -21.256596 | 0.008453 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.825773625527433, -0.0053626275755081, 0.0259564611569882], [-3.4046168911968127, 5.915937352415038, 0.0222822178507104], [0.0054629133765903, 0.0022696339580974, 7.287256891081595]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.825773625527433, -0.005362627575508086, 0.025956461156988242], [-3.4046168911968127, 5.915937352415038, 0.022282217850710412], [0.005462913376590273, 0.002269633958097369, 7.287256891081595]], "pbc": [true, true, true... | 1.658317 | 1.905344 | [
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0.11687467... | 6 | 6 | 0.210187 | 0.034981 | 0.214758 | 0.026386 | mattergen | mattergen_base |
mtgn_3637682_Pd3Pt11 | Pd3 Pt11 | Pd3 Pt11 | P1 | 1 | 0.000085 | 2025-11-19 00:13:53 | 1,064 | 3.311555 | 3.602958 | 2.847591 | 0.291403 | 0.755367 | 0.463964 | 0.755367 | -82.975603 | 8.401279 | 6.91361 | 6.459371 | -82.349525 | 0.001922 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.601855932565789, 0.0040838174879752, -0.0039506924680609], [-1.4053180647961085, 5.679277542200569, -2.301886832768257], [0.003143893426414, 0.0026937403229006, 6.8799148618719395]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.601855932565789, 0.004083817487975238, -0.003950692468060931], [-1.4053180647961085, 5.679277542200569, -2.301886832768257], [0.003143893426414015, 0.002693740322900571, 6.8799148618719395]], "pbc": [true, true, true]... | 7.258087 | 8.401279 | [
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0.1622673... | 6 | 6 | 0.404787 | 6.311496 | 0.405132 | 6.310615 | mattergen | mattergen_base |
cd-251023-db9f985320a14ccf92e72597faa585d5 | Na6 In2 Sb4 | Na6 In2 Sb4 | Pccm | 49 | 0.002042 | 2025-11-19 11:07:15 | 1,064 | 4.236033 | 3.667677 | 3.688106 | 0.568356 | 0.020429 | 0.547927 | 0.568356 | -33.742384 | 1.067461 | 0.502648 | 0.996758 | -34.003304 | 0.019706 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.850099668206696, 0.0, -0.0159553946229687], [-0.0335624219990197, 7.846534746108431, -0.0135763412024459], [0.0, 0.0, 6.76784675]], "pbc": [true, true, true], "a": 6.85011825, "b": 7.84661827, "c": 6.76784675, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.850099668206696,0.0,-0.015955394622968747],[-0.033562421999019654,7.846534746108431,-0.013576341202445913],[0.0,0.0,6.76784675]],"pbc":[true,true,true],"a":6.85011825,"b":7.84661827,"c":6.76784675,"alpha":90.0991341,"beta":90... | 0.855622 | 1.067461 | [
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-0.040144... | 1 | 1 | 0.677126 | 0.81436 | 0.674352 | 0.805622 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3599339_O1F6 | O1 F6 | O1 F6 | P1 | 1 | 0.00342 | 2025-11-19 09:41:50 | 1,064 | 1.37043 | 1.708467 | 1.445911 | 0.338037 | 0.262556 | 0.075481 | 0.338037 | -15.741897 | 0.008829 | 0.032544 | 0.007711 | -16.427179 | 0.06546 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.202448193310234, -0.1227234642835482, -0.244382150421401], [0.1640150105095626, 5.463997297097063, 1.4396855369390582], [-0.2191574706725035, 0.593994201148704, 6.420986570166346]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.202448193310234, -0.12272346428354818, -0.24438215042140105], [0.16401501050956258, 5.463997297097063, 1.4396855369390582], [-0.21915747067250352, 0.593994201148704, 6.420986570166346]], "pbc": [true, true, true], "a"... | 0.016362 | 0.032544 | [
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mtgn_2888087_Pd4Pb1 | Pd4 Pb1 | Pd8 Pb2 | I4/m | 87 | -0.000323 | 2025-11-19 00:10:25 | 1,064 | 4.319218 | 4.449804 | 4.438865 | 0.130587 | 0.010939 | 0.119648 | 0.130587 | -25.521724 | 2.716163 | 2.249346 | 2.325301 | -25.492676 | 0.000746 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7678684780147, 0.0109021015312242, 1.737526923623151], [1.878712421392021, 4.5306760866672136, 0.8535056354599404], [-0.0128186870284747, 0.00791692608905, 4.984111348677031]], "pbc": [true, true, true], "a": 4.149210... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7678684780147, 0.010902101531224171, 1.737526923623151], [1.878712421392021, 4.5306760866672136, 0.8535056354599404], [-0.012818687028474683, 0.007916926089050008, 4.984111348677031]], "pbc": [true, true, true], "a": ... | 2.43027 | 2.716163 | [
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0.0469... | 6 | 6 | 0.726052 | 1.928473 | 0.725436 | 1.926312 | mattergen | mattergen_base |
cd-251023-9804e12283b54a30a2be61d36b9faa72 | Rb1 Nb1 O1 F4 | Rb1 Nb1 O1 F4 | P4mm | 99 | -0.00136 | 2025-11-19 05:29:21 | 1,064 | 1.759406 | 1.56812 | 1.569332 | 0.191285 | 0.001211 | 0.190074 | 0.191285 | -45.035945 | 0.002956 | 0.001307 | 0.001306 | -44.591385 | 0.010944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.023539714467451, 0.0, 0.0238498866106756], [0.0160513246311027, 5.870177372018858, -0.0401322718968724], [0.0, 0.0, 5.91590294]], "pbc": [true, true, true], "a": 4.0236104, "b": 5.8703365000000005, "c": 5.91590294, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.023539714467451,0.0,0.02384988661067565],[0.01605132463110271,5.870177372018858,-0.040132271896872365],[0.0,0.0,5.91590294]],"pbc":[true,true,true],"a":4.0236104,"b":5.8703365000000005,"c":5.91590294,"alpha":90.39170288,"beta... | 0.001856 | 0.002956 | [
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-0.113... | 0 | 0 | 0.230394 | -0.078638 | 0.24202 | -0.069646 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-33247618b891472cbad1209df6ebd755 | Ba2 Sn2 As3 | Ba4 Sn4 As6 | C2/m | 12 | 0.003121 | 2025-11-19 00:42:31 | 1,064 | 3.685998 | 4.100344 | 3.112328 | 0.414347 | 0.988016 | 0.57367 | 0.988016 | -30.28613 | 1.025855 | 1.224836 | 2.365287 | -30.679909 | 0.035943 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.416392514867991, 0.0, 0.002565461247445], [2.2016518154228657, 7.70675171573803, 2.4142496347074505], [0.0, 0.0, 6.93828971]], "pbc": [true, true, true], "a": 4.4163932599999995, "b": 8.37077619, "c": 6.93828971, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.416392514867991,0.0,0.002565461247444951],[2.2016518154228657,7.70675171573803,2.4142496347074505],[0.0,0.0,6.93828971]],"pbc":[true,true,true],"a":4.4163932599999995,"b":8.37077619,"c":6.93828971,"alpha":73.23696746,"beta":8... | 1.53866 | 2.365287 | [
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0.0831302819... | 1 | 1 | 0.947776 | 1.127223 | 0.956029 | 1.128911 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_776278_P2Se4 | P2 Se4 | P2 Se4 | P1 | 1 | -0.001826 | 2025-11-19 11:19:56 | 1,064 | 2.326928 | 2.759207 | 3.086472 | 0.432279 | 0.327266 | 0.759544 | 0.759544 | -24.840041 | 0.013945 | 0.044959 | 0.074908 | -24.884659 | 0.0399 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.247286049931144, -0.1656972821124341, -1.1315247386392993], [-0.370845328917677, 4.731498863840637, -1.0452064620324892], [-0.2056023559008822, -0.071865075547263, 7.469533030885]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.247286049931144, -0.1656972821124341, -1.1315247386392993], [-0.370845328917677, 4.731498863840637, -1.0452064620324892], [-0.20560235590088224, -0.07186507554726304, 7.469533030885]], "pbc": [true, true, true], "a": ... | 0.044604 | 0.074908 | [
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0.032913... | 6 | 6 | 0.472017 | 0.242506 | 0.378958 | 0.201871 | mattergen | mattergen_base |
mtgn_982900_Pd1S8 | Pd1 S8 | Pd1 S8 | P-1 | 2 | 0.013285 | 2025-11-19 02:01:04 | 1,064 | 2.32028 | 2.398329 | 2.40873 | 0.078049 | 0.010401 | 0.08845 | 0.08845 | -37.238935 | 0.196722 | 0.372801 | 0.573829 | -37.623104 | 0.042814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.745520657307673, 0.0963668868318214, 0.7824101712683562], [0.7005526823581217, 7.002552605089888, 1.78433275889658], [-0.2393036577195948, 0.0209829119762582, 7.308772727602208]], "pbc": [true, true, true], "a": 4.810... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.745520657307673, 0.09636688683182137, 0.7824101712683562], [0.7005526823581217, 7.002552605089888, 1.78433275889658], [-0.23930365771959478, 0.02098291197625822, 7.308772727602208]], "pbc": [true, true, true], "a": 4.... | 0.381118 | 0.573829 | [
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-0.03043... | 6 | 6 | 0.761452 | 0.010318 | 0.754803 | 0.006518 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-265e182b99f6415ca369d69cdd3bd859 | Cs4 Sn2 Te6 | Cs4 Sn2 Te6 | P-1 | 2 | -0.001348 | 2025-11-19 11:18:44 | 1,064 | 2.722533 | 2.795334 | 2.657255 | 0.0728 | 0.138079 | 0.065278 | 0.138079 | -38.774127 | 0.096895 | 0.153595 | 0.06407 | -39.195759 | 0.032172 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.003332803777038, 0.0, 2.598823848028105], [2.2523324259702022, 7.153687113284857, 2.7226576485299967], [0.0, 0.0, 10.4780131]], "pbc": [true, true, true], "a": 8.41470269, "b": 7.9787909699999995, "c": 10.4780131, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.003332803777038,0.0,2.598823848028105],[2.2523324259702022,7.153687113284857,2.7226576485299967],[0.0,0.0,10.4780131]],"pbc":[true,true,true],"a":8.41470269,"b":7.9787909699999995,"c":10.4780131,"alpha":70.04775127,"beta":72.... | 0.104853 | 0.153595 | [
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-0.016... | 1 | 1 | 0.562042 | 0.177915 | 0.561205 | 0.18197 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-2a28309eba674b298ffa3e45dd47bca2 | Rb1 Hf1 F5 | Rb1 Hf1 F5 | P4/mmm | 123 | 0.002034 | 2025-11-19 05:49:10 | 1,064 | 1.408013 | 1.45585 | 1.456846 | 0.047838 | 0.000996 | 0.048833 | 0.048833 | -45.030188 | 0.000497 | 0.000721 | 0.000721 | -45.389412 | 0.00774 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.126957482156813, 0.0, -0.0149139509294755], [-0.0073133054623811, 5.91642586534785, -0.0331936960644161], [0.0, 0.0, 5.95767484]], "pbc": [true, true, true], "a": 4.12698443, "b": 5.9165235, "c": 5.95767484, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.126957482156813,0.0,-0.014913950929475478],[-0.007313305462381062,5.91642586534785,-0.033193696064416106],[0.0,0.0,5.95767484]],"pbc":[true,true,true],"a":4.12698443,"b":5.9165235,"c":5.95767484,"alpha":90.32145037,"beta":90.... | 0.000646 | 0.000721 | [
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-0.12095... | 0 | 0 | 0.326124 | 0.028782 | 0.326585 | 0.029545 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-9e2aff41612d413b961d348d72943a4e | Rb2 B2 O4 | Rb4 B4 O8 | Ama2 | 40 | 0.004669 | 2025-11-19 05:50:41 | 1,064 | 1.594867 | 1.561026 | 1.594836 | 0.033842 | 0.03381 | 0.000031 | 0.033842 | -52.939772 | 0.001254 | 0.000961 | 0.001066 | -52.998718 | 0.007925 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.712318999488421, 0.0, -0.0033776670779768], [-0.0359049868237516, 5.468378029485867, -2.806781624649563], [0.0, 0.0, 5.59383336]], "pbc": [true, true, true], "a": 4.71232021, "b": 6.14674471, "c": 5.59383336, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.712318999488421,0.0,-0.0033776670779767735],[-0.03590498682375162,5.468378029485867,-2.806781624649563],[0.0,0.0,5.59383336]],"pbc":[true,true,true],"a":4.71232021,"b":6.14674471,"c":5.59383336,"alpha":117.16979325000001,"bet... | 0.001094 | 0.001254 | [
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-0.... | 0 | 0 | 0.10166 | 0.025724 | 0.102964 | 0.024919 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3634398_Os2Cl10 | Os2 Cl10 | Os2 Cl10 | P-1 | 2 | -0.001884 | 2025-11-19 07:45:50 | 1,064 | 2.358349 | 2.264162 | 1.962603 | 0.094186 | 0.30156 | 0.395746 | 0.395746 | -44.743237 | 0.254182 | 0.332463 | 0.336466 | -45.483318 | 0.025056 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2512054339487895, 0.0058925740487232, 1.8338474320560805], [-1.7667818007624345, 6.8188403593949305, -1.9159786554904294], [-0.029105654271297, 0.061336456212024, 8.26228171557385]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2512054339487895, 0.005892574048723238, 1.8338474320560805], [-1.7667818007624345, 6.8188403593949305, -1.9159786554904294], [-0.029105654271296966, 0.06133645621202402, 8.26228171557385]], "pbc": [true, true, true], ... | 0.307704 | 0.336466 | [
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-0.01738602... | 6 | 6 | 0.356314 | 0.024929 | 0.355754 | 0.024821 | mattergen | mattergen_base |
cd-251023-1a9ebaf08a0943ef8a2792f20c387d23 | Ba2 As6 | Ba2 As6 | P-1 | 2 | -0.000604 | 2025-11-19 00:15:19 | 1,064 | 4.499809 | 3.997171 | 3.535172 | 0.502638 | 0.461998 | 0.964637 | 0.964637 | -36.272543 | 0.847692 | 0.9722 | 0.546847 | -36.506996 | 0.017629 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.100416289470527, 0.0, 0.637861011626201], [-0.6152815268388322, 6.3686464113179, 1.6803622405105911], [0.0, 0.0, 6.17217084]], "pbc": [true, true, true], "a": 6.13367309, "b": 6.61527367, "c": 6.17217084, "alpha": 75.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.100416289470527,0.0,0.637861011626201],[-0.6152815268388322,6.3686464113179,1.6803622405105911],[0.0,0.0,6.17217084]],"pbc":[true,true,true],"a":6.13367309,"b":6.61527367,"c":6.17217084,"alpha":75.28492064,"beta":84.030829630... | 0.788913 | 0.9722 | [
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0.069581973595... | 1 | 1 | 0.623697 | 1.024181 | 0.622747 | 1.0107 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-f25267e255fe40b3bd844502249995d0 | K2 Hg1 Ge2 Se6 | K2 Hg1 Ge2 Se6 | P-1 | 2 | -0.000178 | 2025-11-19 07:54:57 | 1,064 | 2.575488 | 2.872238 | 2.663038 | 0.29675 | 0.2092 | 0.087549 | 0.29675 | -38.776447 | 0.023258 | 0.046392 | 0.02775 | -39.066013 | 0.026895 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.709809049761834, 0.0, -0.4249535084041565], [-0.911367129688077, 6.612720049964756, -1.2755710689565125], [0.0, 0.0, 8.14542603]], "pbc": [true, true, true], "a": 6.723252409999999, "b": 6.79600898, "c": 8.14542603, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.709809049761834,0.0,-0.42495350840415647],[-0.911367129688077,6.612720049964756,-1.2755710689565125],[0.0,0.0,8.14542603]],"pbc":[true,true,true],"a":6.723252409999999,"b":6.79600898,"c":8.14542603,"alpha":100.8182474,"beta":... | 0.032467 | 0.046392 | [
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cd-251023-9df36c4de7184e7891f5a4d336dd01dc | Cs2 Tl1 As1 | Cs2 Tl1 As1 | Pm | 6 | 0.000041 | 2025-11-19 05:43:25 | 1,064 | 2.565569 | 5.003297 | 3.063506 | 2.437728 | 1.939792 | 0.497937 | 2.437728 | -9.722267 | 0.308294 | 2.594819 | 0.6094 | -9.965158 | 0.016843 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.228396478463492, 0.0, -2.002707320232816], [0.0097383719052896, 4.5881201891442585, 0.0376160320205541], [0.0, 0.0, 7.34264555]], "pbc": [true, true, true], "a": 5.59883616, "b": 4.588284720000001, "c": 7.34264555, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.228396478463492,0.0,-2.002707320232816],[0.009738371905289636,4.5881201891442585,0.03761603202055415],[0.0,0.0,7.34264555]],"pbc":[true,true,true],"a":5.59883616,"b":4.588284720000001,"c":7.34264555,"alpha":89.53026803,"beta"... | 1.170838 | 2.594819 | [
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-0.0... | 1 | 1 | 1.399513 | 0.807529 | 1.395065 | 0.814324 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-7d6bf7b8142a4e878be63c38c5524f45 | K1 Rb1 Ta1 O2 F3 | K1 Rb1 Ta1 O2 F3 | Pm | 6 | 0.002823 | 2025-11-19 04:58:02 | 1,064 | 1.710762 | 1.594209 | 1.609845 | 0.116553 | 0.015637 | 0.100917 | 0.116553 | -52.426609 | 0.00263 | 0.001349 | 0.001429 | -52.719082 | 0.01124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.912428647906391, 0.0, 0.0094497690009699], [-0.0136817231689421, 6.258907527182659, 0.8916560933435181], [0.0, 0.0, 6.60170874]], "pbc": [true, true, true], "a": 3.91244006, "b": 6.32211683, "c": 6.60170874, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.912428647906391,0.0,0.009449769000969947],[-0.01368172316894212,6.258907527182659,0.8916560933435181],[0.0,0.0,6.60170874]],"pbc":[true,true,true],"a":3.91244006,"b":6.32211683,"c":6.60170874,"alpha":81.89210871,"beta":89.861... | 0.001803 | 0.00263 | [
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... | 0 | 0 | 0.13048 | -0.057729 | 0.130647 | -0.057736 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_867648_Os1Br8 | Os1 Br8 | Os1 Br8 | P-1 | 2 | 0.00344 | 2025-11-19 09:16:12 | 1,064 | 2.592448 | 3.652941 | 3.175902 | 1.060493 | 0.477039 | 0.583454 | 1.060493 | -24.931743 | 0.542576 | 0.845743 | 0.610126 | -24.908428 | 0.05277 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.036885497349023, 0.0435489955921187, -1.2617494001383323], [-3.3075068800574927, 6.292669677670146, -2.8600434602530083], [0.1060224245733801, -0.0444316632387415, 7.788912360716252]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.036885497349023, 0.04354899559211871, -1.2617494001383323], [-3.3075068800574927, 6.292669677670146, -2.8600434602530083], [0.10602242457338013, -0.04443166323874151, 7.788912360716252]], "pbc": [true, true, true], "a... | 0.666148 | 0.845743 | [
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0.0207... | 6 | 6 | 0.505876 | -0.0279 | 0.497979 | -0.027132 | mattergen | mattergen_base |
mtgn_1303390_Pb4Au2 | Pb4 Au2 | Pb8 Au4 | C2/m | 12 | -0.000412 | 2025-11-19 11:14:18 | 1,064 | 4.663009 | 4.367422 | 4.378938 | 0.295587 | 0.011516 | 0.284071 | 0.295587 | -21.267824 | 3.594782 | 5.111093 | 3.505325 | -21.803181 | 0.007172 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.129919970099101, 0.00030372491239, 1.3396885575441564], [2.36261845752197, 5.584598370156044, -0.2622517139533489], [-0.0695067081495553, -0.0779573780581489, 7.235606192662299]], "pbc": [true, true, true], "a": 4.341... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.129919970099101, 0.0003037249123900191, 1.3396885575441564], [2.36261845752197, 5.584598370156044, -0.2622517139533489], [-0.0695067081495553, -0.0779573780581489, 7.235606192662299]], "pbc": [true, true, true], "a": ... | 4.0704 | 5.111093 | [
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0.01446... | 6 | 6 | 0.850827 | 2.416089 | 0.847292 | 2.413298 | mattergen | mattergen_base |
cd-251023-e324ec8e8f0e4b718e5e4fa21127a848 | Rb2 Na2 C2 O6 | Rb2 Na2 C2 O6 | Pmmn | 59 | -0.001122 | 2025-11-19 07:09:01 | 1,064 | 1.459589 | 1.609721 | 1.615767 | 0.150132 | 0.006046 | 0.156178 | 0.156178 | -73.726429 | 0.000617 | 0.001398 | 0.001393 | -73.705704 | 0.020743 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.515541616730037, 0.0, 0.0053279585722334], [0.0044421853737879, 5.483074634900643, 0.0002489605336957], [0.0, 0.0, 8.15237998]], "pbc": [true, true, true], "a": 4.51554476, "b": 5.483076439999999, "c": 8.15237998, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.515541616730037,0.0,0.005327958572233442],[0.004442185373787946,5.483074634900643,0.0002489605336957471],[0.0,0.0,8.15237998]],"pbc":[true,true,true],"a":4.51554476,"b":5.483076439999999,"c":8.15237998,"alpha":89.99739847,"be... | 0.001136 | 0.001398 | [
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-0.052... | 8 | 8 | 0.115141 | -0.004166 | 0.115742 | -0.004444 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_1040964_Ni3S6 | Ni3 S6 | Ni6 S12 | C2/m | 12 | 0.00606 | 2025-11-19 05:24:55 | 1,064 | 5.135561 | 2.955763 | 4.429832 | 2.179798 | 1.474069 | 0.705729 | 2.179798 | -43.103047 | 2.085303 | 3.579195 | 2.448716 | -44.116287 | 0.011716 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.271879744952839, 0.0114692844564553, 0.7550575428741324], [1.0589246612374372, 6.905522223875727, 2.777879973479152], [0.0330578986915886, -0.099439614888617, 7.327638366753513]], "pbc": [true, true, true], "a": 3.357... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.271879744952839, 0.01146928445645528, 0.7550575428741324], [1.0589246612374372, 6.905522223875727, 2.777879973479152], [0.03305789869158865, -0.09943961488861704, 7.327638366753513]], "pbc": [true, true, true], "a": 3... | 2.704404 | 3.579195 | [
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0.09... | 6 | 6 | 0.697001 | 0.151619 | 0.676346 | 0.152927 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2879072_Pb4F14 | Pb4 F14 | Pb4 F14 | P1 | 1 | 0.001062 | 2025-11-19 11:15:59 | 1,064 | 2.436908 | 2.362262 | 2.838093 | 0.074645 | 0.475831 | 0.401186 | 0.475831 | -75.422172 | 0.212647 | 0.370111 | 0.937002 | -76.503426 | 0.010426 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.672265888473039, -0.0068894200161043, 0.0097942783177761], [0.0292203823019415, 5.355850836349333, -1.508530376422985], [-0.044526629096993, -0.1522704031817343, 9.590345738789395]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.672265888473039, -0.006889420016104266, 0.009794278317776139], [0.02922038230194151, 5.355850836349333, -1.508530376422985], [-0.044526629096992974, -0.15227040318173427, 9.590345738789395]], "pbc": [true, true, true]... | 0.506587 | 0.937002 | [
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-0.... | 6 | 6 | 0.322835 | 0.829466 | 0.324252 | 0.832029 | mattergen | mattergen_base |
mtgn_2948810_Os1F9 | Os1 F9 | Os2 F18 | C2/m | 12 | 0.007578 | 2025-11-19 07:15:12 | 1,064 | 1.722992 | 1.164114 | 1.062105 | 0.558878 | 0.102009 | 0.660887 | 0.660887 | -38.456895 | 0.435318 | 1.032115 | 0.970808 | -39.438931 | 0.027309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.131645368436414, -0.0124241183585135, 1.4726421296047305], [1.1235412964009999, 5.499714144080219, 2.165826240147009], [-0.0096714655347769, -0.012576787395698, 6.030634382916724]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.131645368436414, -0.012424118358513512, 1.4726421296047305], [1.1235412964009999, 5.499714144080219, 2.165826240147009], [-0.009671465534776928, -0.012576787395698043, 6.030634382916724]], "pbc": [true, true, true], "... | 0.812747 | 1.032115 | [
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-0.17691... | 6 | 6 | 0.441683 | 0.450335 | 0.455813 | 0.496988 | mattergen | mattergen_base |
mtgn_3587692_Os4O8 | Os4 O8 | Os4 O8 | P2_1/c | 14 | 0.001547 | 2025-11-19 06:53:53 | 1,064 | 3.454347 | 3.947114 | 3.812576 | 0.492767 | 0.134538 | 0.358229 | 0.492767 | -94.713576 | 2.282414 | 3.269971 | 2.60362 | -94.979843 | 0.013289 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.65401664920249, -0.0011665936955734, -0.138980094413456], [0.0010680243110704, 4.949069370673962, -0.0026888353215018], [0.0077835424639606, 0.0028778278461632, 5.603933421419174]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.65401664920249, -0.0011665936955734008, -0.13898009441345596], [0.001068024311070408, 4.949069370673962, -0.002688835321501757], [0.0077835424639605836, 0.002877827846163218, 5.603933421419174]], "pbc": [true, true, t... | 2.718668 | 3.269971 | [
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-0.04340... | 6 | 6 | 0.391133 | 0.201319 | 0.374798 | 0.20411 | mattergen | mattergen_base |
mtgn_3698033_Pd8S7 | Pd8 S7 | Pd8 S7 | Pmm2 | 25 | 0.010256 | 2025-11-19 00:11:17 | 1,064 | 3.457766 | 4.33295 | 5.462122 | 0.875184 | 1.129172 | 2.004357 | 2.004357 | -73.557222 | 1.314057 | 1.511938 | 1.678148 | -73.964996 | 0.009332 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.513016591783426, -0.0013462209818774, 0.001542424890312], [0.0027370011852415, 7.133011421792404, 0.004250005474485], [-0.0058710047002853, 0.0074832249058778, 12.005389202008637]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.513016591783426, -0.001346220981877379, 0.0015424248903119582], [0.002737001185241529, 7.133011421792404, 0.004250005474485004], [-0.005871004700285276, 0.0074832249058778486, 12.005389202008637]], "pbc": [true, true,... | 1.501381 | 1.678148 | [
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0.0485427... | 6 | 6 | 1.153252 | 0.243371 | 1.153066 | 0.243072 | mattergen | mattergen_base |
mtgn_988564_Ni3S2 | Ni3 S2 | Ni3 S2 | P-4m2 | 115 | 0.013298 | 2025-11-19 08:32:56 | 1,064 | 2.513515 | 2.513194 | 3.753742 | 0.000321 | 1.240547 | 1.240226 | 1.240547 | -26.03294 | 2.50265 | 2.503726 | 3.118249 | -27.082584 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.680569906256056, 0.0034292268821643, 0.0015307442527027], [-0.0027591638730738, 3.680480895573604, -0.0014996790142738], [-0.0017551923389355, 0.0011818424182643, 5.111394244682811]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.680569906256056, 0.0034292268821643247, 0.0015307442527026994], [-0.00275916387307381, 3.680480895573604, -0.001499679014273762], [-0.001755192338935457, 0.0011818424182643286, 5.111394244682811]], "pbc": [true, true,... | 2.708208 | 3.118249 | [
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0.1143964... | [
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0.1143964... | 6 | 6 | 0.708126 | 0.291205 | 0.708126 | 0.291205 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-37f969f038eb49b78fe60568e7d92e5e | Cs3 C3 N3 O3 | Cs3 C3 N3 O3 | R3m | 160 | -0.001595 | 2025-11-19 06:08:27 | 1,064 | 1.436141 | 1.43621 | 1.754111 | 0.00007 | 0.3179 | 0.31797 | 0.31797 | -82.058299 | 0.000661 | 0.000661 | 0.002081 | -82.103409 | 0.009574 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.770989082498749, 0.0, 0.009474505793011], [-2.3872793992919896, 4.135075132434861, -0.0083425601166102], [0.0, 0.0, 17.06169936]], "pbc": [true, true, true], "a": 4.77099849, "b": 4.774727099999999, "c": 17.06169936, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.770989082498749,0.0,0.009474505793010951],[-2.3872793992919896,4.135075132434861,-0.00834256011661019],[0.0,0.0,17.06169936]],"pbc":[true,true,true],"a":4.77099849,"b":4.774727099999999,"c":17.06169936,"alpha":90.10010912,"be... | 0.001135 | 0.002081 | [
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-0.0... | 8 | 8 | 0.250798 | 0.018693 | 0.25064 | 0.018082 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-d9c37abc178b407fa7879fb93bf619fa | Rb2 As6 | Rb2 As6 | P-1 | 2 | -0.000515 | 2025-11-19 08:23:27 | 1,064 | 3.498053 | 2.989478 | 3.051307 | 0.508575 | 0.061829 | 0.446746 | 0.508575 | -31.767386 | 1.174468 | 1.466928 | 1.132023 | -31.942255 | 0.025644 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.933399768242066, 0.0, 0.213544688254281], [-1.5858276555469761, 6.270489040382405, -2.9454819735526745], [0.0, 0.0, 8.50571903]], "pbc": [true, true, true], "a": 4.9380193, "b": 7.10702091, "c": 8.50571903, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.933399768242066,0.0,0.213544688254281],[-1.5858276555469761,6.270489040382405,-2.9454819735526745],[0.0,0.0,8.50571903]],"pbc":[true,true,true],"a":4.9380193,"b":7.10702091,"c":8.50571903,"alpha":114.48448279,"beta":87.521470... | 1.257806 | 1.466928 | [
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0.03181757... | 1 | 1 | 0.611018 | 0.530899 | 0.614176 | 0.534435 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3315427_Pd1Au4 | Pd1 Au4 | Pd2 Au8 | I4/m | 87 | 0.000008 | 2025-11-19 04:38:12 | 1,064 | 3.856741 | 3.965414 | 4.143159 | 0.108673 | 0.177745 | 0.286418 | 0.286418 | -18.441688 | 1.111599 | 0.983264 | 0.933201 | -18.577612 | 0.001819 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.802037628276178, 0.0601594174720733, 1.609080178755433], [1.822829070917616, 4.629988648950354, 0.8028291815907607], [0.0923097399330473, 0.0241919443478042, 5.057359928946583]], "pbc": [true, true, true], "a": 4.1289... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.802037628276178, 0.06015941747207333, 1.609080178755433], [1.822829070917616, 4.629988648950354, 0.8028291815907607], [0.09230973993304732, 0.0241919443478042, 5.057359928946583]], "pbc": [true, true, true], "a": 4.12... | 1.009355 | 1.111599 | [
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0.07183493... | 6 | 6 | 0.870192 | 1.348147 | 0.871313 | 1.348443 | mattergen | mattergen_base |
mtgn_988584_Ni3Br8 | Ni3 Br8 | Ni6 Br16 | C2/m | 12 | 0.000919 | 2025-11-19 09:25:02 | 1,064 | 3.450472 | 2.371687 | 2.406053 | 1.078786 | 0.034366 | 1.044419 | 1.078786 | -32.032627 | 1.81523 | 1.616044 | 1.035804 | -33.795383 | 0.020015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.291291970715556, -0.0104002823143727, 0.0394298417670501], [0.0301755593918399, 6.395679106133681, -3.4593484533762555], [-0.0232841255321149, -0.0398902221227142, 7.578516000800682]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.291291970715556, -0.010400282314372705, 0.03942984176705009], [0.030175559391839885, 6.395679106133681, -3.4593484533762555], [-0.023284125532114886, -0.03989022212271416, 7.578516000800682]], "pbc": [true, true, true... | 1.489026 | 1.81523 | [
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0.067... | 6 | 6 | 0.115618 | 0.087204 | 0.117914 | 0.087864 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-1f870f2cdba84260a541094cc1a3aa2f | Na4 Sb4 | Na8 Sb8 | I4/mmm | 139 | -0.001701 | 2025-11-19 00:17:50 | 1,064 | 1.518392 | 1.841795 | 1.714848 | 0.323404 | 0.126948 | 0.196456 | 0.323404 | -24.405172 | 2.390358 | 1.897659 | 1.812347 | -24.295706 | 0.006428 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.954656214727979, 0.0, -3.180499465358885], [-3.7537866773466457, 5.59093065479394, -0.4886375840807089], [0.0, 0.0, 6.74953702]], "pbc": [true, true, true], "a": 6.75081532, "b": 6.75190245, "c": 6.74953702, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.954656214727979,0.0,-3.180499465358885],[-3.7537866773466457,5.59093065479394,-0.4886375840807089],[0.0,0.0,6.74953702]],"pbc":[true,true,true],"a":6.75081532,"b":6.75190245,"c":6.74953702,"alpha":94.15014406,"beta":118.10755... | 2.033455 | 2.390358 | [
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cd-251023-977775c819a7431db0d3833faa7c5bc0 | Cs4 Hg2 Se4 | Cs4 Hg2 Se4 | I4/mmm | 139 | -0.000071 | 2025-11-19 00:00:12 | 1,064 | 1.843048 | 1.954393 | 2.38271 | 0.111345 | 0.428316 | 0.539661 | 0.539661 | -26.75377 | 0.005263 | 0.007291 | 0.014332 | -27.040234 | 0.017262 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.5082529271886305, 0.0, -0.0111390584688308], [-0.0125256559616304, 6.899964591781454, -2.960130075025745], [0.0, 0.0, 9.57361656]], "pbc": [true, true, true], "a": 7.50826119, "b": 7.50813148, "c": 9.57361656, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.5082529271886305,0.0,-0.011139058468830778],[-0.012525655961630406,6.899964591781454,-2.960130075025745],[0.0,0.0,9.57361656]],"pbc":[true,true,true],"a":7.50826119,"b":7.50813148,"c":9.57361656,"alpha":113.21961556,"beta":90... | 0.008962 | 0.014332 | [
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mtgn_3491017_Os2Cl8 | Os2 Cl8 | Os2 Cl8 | P-1 | 2 | 0.001809 | 2025-11-19 07:52:10 | 1,064 | 1.12679 | 3.624938 | 2.040613 | 2.498149 | 1.584326 | 0.913823 | 2.498149 | -40.114829 | 0.912992 | 0.43598 | 0.084852 | -40.895679 | 0.01086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.456635853741995, 0.0086725835934359, -1.4347210114348015], [-2.4673522844073856, 5.737828294880898, -3.602624990631991], [-0.079417077909049, -0.0093767068787921, 7.4363735467893886]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.456635853741995, 0.008672583593435944, -1.4347210114348015], [-2.4673522844073856, 5.737828294880898, -3.602624990631991], [-0.07941707790904896, -0.00937670687879214, 7.4363735467893886]], "pbc": [true, true, true], ... | 0.477941 | 0.912992 | [
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-0.008999... | 6 | 6 | 0.603718 | 0.039743 | 0.599905 | 0.036303 | mattergen | mattergen_base |
mtgn_1312492_Ni6Te4 | Ni6 Te4 | Ni6 Te4 | P2_1/m | 11 | 0.000125 | 2025-11-19 08:25:41 | 1,064 | 3.351695 | 3.560684 | 3.283207 | 0.208989 | 0.277478 | 0.068488 | 0.277478 | -47.10608 | 4.145306 | 3.309195 | 4.567455 | -48.969238 | 0.008211 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.792628844259795, 0.0018044115710202, -0.0008878626826516], [-0.0046701746880843, 6.100398419259041, -3.933638965771483], [0.0027950243561308, -0.0372982498901684, 7.542583508776199]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.792628844259795, 0.0018044115710202085, -0.0008878626826516362], [-0.004670174688084291, 6.100398419259041, -3.933638965771483], [0.002795024356130813, -0.03729824989016836, 7.542583508776199]], "pbc": [true, true, tr... | 4.007319 | 4.567455 | [
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0.11952... | 6 | 6 | 0.774832 | 0.245538 | 0.773811 | 0.244689 | mattergen | mattergen_base |
cd-251030-7bc2b41aef7f4a08a0501a61fbf48e6e | As2 O2 F2 | As2 O2 F2 | P2_1 | 4 | 0.00013 | 2025-11-19 14:33:26 | 1,064 | 1.875823 | 1.756646 | 1.7093 | 0.119177 | 0.047346 | 0.166523 | 0.166523 | -32.734949 | 0.003412 | 0.002362 | 0.002311 | -32.817455 | 0.032916 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.601818753583397, 0.0, 0.0298138165478936], [-0.0241171822269705, 5.172617171583625, -2.5228892184420335], [0.0, 0.0, 4.84649202]], "pbc": [true, true, true], "a": 4.60191533, "b": 5.75512989, "c": 4.84649202, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.601818753583397,0.0,0.029813816547893616],[-0.024117182226970468,5.172617171583625,-2.5228892184420335],[0.0,0.0,4.84649202]],"pbc":[true,true,true],"a":4.60191533,"b":5.75512989,"c":4.84649202,"alpha":116.0000701,"beta":89.6... | 0.002695 | 0.003412 | [
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cd-251027-5ac178ae26374151af8e7461748a2ab9 | Na2 N6 | Na2 N6 | P6_3/mmc | 194 | 0.000007 | 2025-11-19 14:33:30 | 1,064 | 1.398356 | 1.398285 | 2.446377 | 0.000072 | 1.048092 | 1.04802 | 1.048092 | -53.561153 | 0.000536 | 0.000536 | 0.007644 | -53.444683 | 0.00197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7055707589766858, 0.0, 0.0058899701309507], [-1.8630764967456122, 3.2043744808849675, -0.0129038746159501], [0.0, 0.0, 10.24329445]], "pbc": [true, true, true], "a": 3.70557544, "b": 3.7066475900000007, "c": 10.243294... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7055707589766858,0.0,0.005889970130950729],[-1.8630764967456122,3.2043744808849675,-0.012903874615950139],[0.0,0.0,10.24329445]],"pbc":[true,true,true],"a":3.70557544,"b":3.7066475900000007,"c":10.24329445,"alpha":90.199463,"... | 0.002906 | 0.007644 | [
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0.028148... | 8 | 8 | 0.924773 | 0.041315 | 0.924783 | 0.041325 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=364-step=6935.ckpt |
cd-251023-ac9947ec2a694d938516ef2e6ec7cbdc | Rb2 C2 O5 | Rb2 C2 O5 | P1 | 1 | -0.000485 | 2025-11-19 14:37:48 | 1,064 | 1.523385 | 1.652302 | 1.579431 | 0.128917 | 0.072871 | 0.056046 | 0.128917 | -59.525418 | 0.000821 | 0.001483 | 0.001076 | -59.55101 | 0.022916 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.954836662977508, 0.0, -0.030434132084542], [-0.0284833911293334, 5.045207953603499, -2.583756501676416], [0.0, 0.0, 6.35435874]], "pbc": [true, true, true], "a": 4.95493013, "b": 5.66839768, "c": 6.35435874, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.954836662977508,0.0,-0.030434132084541994],[-0.028483391129333388,5.045207953603499,-2.583756501676416],[0.0,0.0,6.35435874]],"pbc":[true,true,true],"a":4.95493013,"b":5.66839768,"c":6.35435874,"alpha":117.11756461,"beta":90.... | 0.001127 | 0.001483 | [
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-0.066... | 8 | 8 | 0.137102 | -0.000349 | 0.137211 | -0.000245 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-139f1198ba6b4190b664ad2545247137 | I2 O5 | I2 O5 | P1 | 1 | 0.003249 | 2025-11-19 14:50:44 | 1,064 | 2.09133 | 2.324375 | 2.30699 | 0.233045 | 0.017385 | 0.21566 | 0.233045 | -29.406249 | 0.007818 | 0.010928 | 0.010143 | -29.423584 | 0.014661 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.40991861716872, 0.0, -1.1005138199676858], [-1.3474838750035445, 5.212905238408366, -1.318288476349692], [0.0, 0.0, 5.96715903]], "pbc": [true, true, true], "a": 4.54516368, "b": 5.543282269999999, "c": 5.96715903, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.40991861716872,0.0,-1.1005138199676858],[-1.3474838750035445,5.212905238408366,-1.318288476349692],[0.0,0.0,5.96715903]],"pbc":[true,true,true],"a":4.54516368,"b":5.543282269999999,"c":5.96715903,"alpha":103.75775194000002,"b... | 0.00963 | 0.010928 | [
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-0.134473104... | 7 | 7 | 0.318994 | 0.074348 | 0.318016 | 0.087785 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-5b630a90630f4aafae36a7756333fa46 | Rb4 S2 O8 | Rb4 S2 O8 | P6_3mc | 186 | 0.001922 | 2025-11-19 14:35:24 | 1,064 | 1.566014 | 1.566365 | 1.563266 | 0.000351 | 0.003099 | 0.002748 | 0.003099 | -77.479554 | 0.000798 | 0.000798 | 0.000832 | -77.647354 | 0.00333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.00885050071252, 0.0, 0.0205615027649536], [-3.0122285559869098, 5.210799485165217, -0.0037163159180704], [0.0, 0.0, 8.96601837]], "pbc": [true, true, true], "a": 6.00888568, "b": 6.01880104, "c": 8.96601837, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.00885050071252,0.0,0.020561502764953613],[-3.0122285559869098,5.210799485165217,-0.003716315918070351],[0.0,0.0,8.96601837]],"pbc":[true,true,true],"a":6.00888568,"b":6.01880104,"c":8.96601837,"alpha":90.03537735,"beta":89.80... | 0.000809 | 0.000832 | [
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-0.1... | 8 | 8 | 0.002267 | 0.006342 | 0.002313 | 0.006349 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
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