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cd-251105-db6f0a6b64014a2d9674171c905a6760 | La3 Ta2 Te1 N5 | La3 Ta2 Te1 N5 | Pmmm | 47 | null | 2025-11-18 11:41:21 | 1,064 | 1.452748 | 2.104729 | 3.938789 | 0.651981 | 1.834061 | 2.486042 | 2.486042 | -98.681904 | 1.312203 | 0.855502 | 1.32754 | -99.096367 | 0.026118 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.126604240507339, 0.0, -0.0002799016080188], [4.80124574463e-05, 4.092421413018015, -0.006596695000233], [0.0, 0.0, 11.50095849]], "pbc": [true, true, true], "a": 4.12660425, "b": 4.09242673, "c": 11.50095849, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.126604240507339,0.0,-0.00027990160801881275],[0.000048012457446330165,4.092421413018015,-0.0065966950002329825],[0.0,0.0,11.50095849]],"pbc":[true,true,true],"a":4.12660425,"b":4.09242673,"c":11.50095849,"alpha":90.09235668,"... | 1.165082 | 1.32754 | [
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cd-251109-6d7c510017174a89a0e0e17faf4813f8 | Na1 Mo1 N2 | Na1 Mo1 N2 | P-6m2 | 187 | -0.003229 | 2025-11-18 13:23:36 | 1,064 | 3.560898 | 3.56045 | 2.96641 | 0.000448 | 0.59404 | 0.594488 | 0.594488 | -30.296354 | 0.179702 | 0.179458 | 0.819138 | -30.368004 | 0.006042 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9594066415330844, 0.0, -0.0002238617724458], [-1.4796385630156164, 2.56288595484808, -0.0011777093138529], [0.0, 0.0, 5.85375429]], "pbc": [true, true, true], "a": 2.95940665, "b": 2.95934386, "c": 5.85375429, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9594066415330844,0.0,-0.00022386177244584254],[-1.4796385630156164,2.56288595484808,-0.0011777093138528618],[0.0,0.0,5.85375429]],"pbc":[true,true,true],"a":2.95940665,"b":2.95934386,"c":5.85375429,"alpha":90.02280159999998,"... | 0.392766 | 0.819138 | [
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cd-251105-eb7bbba724b14b31b1287c2d092f9d7c | Rb4 Ge4 As4 | Rb4 Ge4 As4 | C2/m | 12 | -0.001037 | 2025-11-18 12:03:41 | 1,064 | 3.422005 | 3.084684 | 2.580277 | 0.337321 | 0.504407 | 0.841728 | 0.841728 | -43.691522 | 0.855639 | 0.738293 | 0.494094 | -45.237343 | 0.07443 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.999653658241268, 0.0, -0.000306694813215], [0.0013028128994962, 8.139596436422838, 0.1591608717851656], [0.0, 0.0, 11.47963047]], "pbc": [true, true, true], "a": 3.9996536699999994, "b": 8.141152499999999, "c": 11.479... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.999653658241268,0.0,-0.00030669481321497343],[0.001302812899496216,8.139596436422838,0.15916087178516564],[0.0,0.0,11.47963047]],"pbc":[true,true,true],"a":3.9996536699999994,"b":8.141152499999999,"c":11.47963047,"alpha":88.8... | 0.696009 | 0.855639 | [
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cd-251109-c9f4873739504fada8bd45b72135392f | Rb4 Ge5 As3 | Rb4 Ge5 As3 | Pm | 6 | -0.000224 | 2025-11-18 13:26:07 | 1,064 | 3.5396 | 3.142489 | 2.223505 | 0.397111 | 0.918984 | 1.316096 | 1.316096 | -42.657132 | 0.691716 | 0.939701 | 1.188349 | -44.341167 | 0.084659 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0206359612008695, 0.0, -0.0006264240385635], [-0.0036725558971986, 8.078081383685488, -0.0144988218794911], [0.0, 0.0, 11.48804531]], "pbc": [true, true, true], "a": 4.02063601, "b": 8.07809523, "c": 11.48804531, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0206359612008695,0.0,-0.0006264240385634678],[-0.00367255589719858,8.078081383685488,-0.014498821879491119],[0.0,0.0,11.48804531]],"pbc":[true,true,true],"a":4.02063601,"b":8.07809523,"c":11.48804531,"alpha":90.10283634,"beta... | 0.939922 | 1.188349 | [
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0.0289547... | 6 | 6 | 0.893336 | 0.556149 | 0.870055 | 0.590836 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251105-6f61e3ef0eb94f9cba169ad4013f0185 | Ta2 Mo3 W1 | Ta4 Mo6 W2 | Cmmm | 65 | 0.000051 | 2025-11-18 11:50:01 | 1,064 | 4.982463 | 6.24132 | 6.049005 | 1.258857 | 0.192315 | 1.066542 | 1.258857 | -70.561363 | 2.334317 | 2.925094 | 2.578035 | -70.194534 | 0.002012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2171454060722326, 0.0, 0.0001589729413377], [6.9525055642e-05, 4.32053933359767, -1.444344869615107], [0.0, 0.0, 7.18583015]], "pbc": [true, true, true], "a": 3.2171454099999997, "b": 4.55556717, "c": 7.18583015, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2171454060722326,0.0,0.00015897294133766465],[0.00006952505564197738,4.32053933359767,-1.444344869615107],[0.0,0.0,7.18583015]],"pbc":[true,true,true],"a":3.2171454099999997,"b":4.55556717,"c":7.18583015,"alpha":108.48464535,... | 2.612482 | 2.925094 | [
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0.32793136... | 6 | 6 | 0.996363 | 2.861112 | 0.99597 | 2.862638 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-37e7b4a3f68f4e7182994187bc04576c | Ca1 W1 N2 | Ca1 W1 N2 | P-6m2 | 187 | -0.002552 | 2025-11-18 13:32:20 | 1,064 | 4.126213 | 4.128975 | 3.246936 | 0.002762 | 0.882039 | 0.879276 | 0.882039 | -35.213621 | 0.080195 | 0.080843 | 0.024423 | -34.988945 | 0.003463 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0199568749992385, 0.0, 0.00030100382833], [1.5098650755486704, 2.616024113934859, 0.0007453359949658], [0.0, 0.0, 5.7858712]], "pbc": [true, true, true], "a": 3.0199568899999996, "b": 3.020476, "c": 5.7858712, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.0199568749992385,0.0,0.00030100382833001227],[1.5098650755486704,2.616024113934859,0.000745335994965848],[0.0,0.0,5.7858712]],"pbc":[true,true,true],"a":3.0199568899999996,"b":3.020476,"c":5.7858712,"alpha":89.98586163,"beta"... | 0.06182 | 0.080843 | [
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0.16274327... | 6 | 6 | 0.837566 | 0.322914 | 0.831483 | 0.331248 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-efa248dca5d8416bbd4cb9a6b1f6e8e7 | Ta8 N4 | Ta4 N2 | Pnnm | 58 | -0.000546 | 2025-11-18 13:17:56 | 1,064 | 4.301576 | 4.378945 | 4.988747 | 0.077369 | 0.609802 | 0.687171 | 0.687171 | -139.01182 | 2.565571 | 3.377686 | 3.233558 | -138.524918 | 0.007949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.924962220538637, 0.0, 0.0003052764574789], [-3.08729512182e-05, 5.304348571859539, -3.221106347615614], [0.0, 0.0, 6.2057388]], "pbc": [true, true, true], "a": 4.92496223, "b": 6.20577472, "c": 6.2057388, "alpha": 121... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.924962220538637,0.0,0.0003052764574788758],[-0.00003087295121821404,5.304348571859539,-3.221106347615614],[0.0,0.0,6.2057388]],"pbc":[true,true,true],"a":4.92496223,"b":6.20577472,"c":6.2057388,"alpha":121.26853790000001,"bet... | 3.058938 | 3.377686 | [
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cd-251109-f223bb2aac8d4d22b084c75a66945001 | Li1 W1 N2 | Li1 W1 N2 | P-6m2 | 187 | 0.004025 | 2025-11-18 12:02:58 | 1,064 | 3.396646 | 3.393349 | 1.769959 | 0.003297 | 1.62339 | 1.626687 | 1.626687 | -33.811673 | 0.4238 | 0.423225 | 0.971265 | -34.110817 | 0.000374 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9141589440809987, 0.0, -0.0017171654025926], [-1.4569958626346502, 2.5237256057454647, 0.0198728772348197], [0.0, 0.0, 5.3995585]], "pbc": [true, true, true], "a": 2.9141594499999997, "b": 2.9141761799999997, "c": 5.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9141589440809987,0.0,-0.001717165402592645],[-1.4569958626346502,2.5237256057454647,0.019872877234819654],[0.0,0.0,5.3995585]],"pbc":[true,true,true],"a":2.9141594499999997,"b":2.9141761799999997,"c":5.3995585,"alpha":89.6092... | 0.606097 | 0.971265 | [
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cd-251109-20143a6886d345dd85096370060a3607 | Cd2 P4 Se5 S7 | Cd2 P4 Se5 S7 | P1 | 1 | null | 2025-11-18 13:10:39 | 1,064 | 2.331041 | 2.471667 | 2.343519 | 0.140626 | 0.128148 | 0.012478 | 0.140626 | -73.235873 | 0.015808 | 0.015394 | 0.013399 | -74.062225 | 0.016507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.652180549915142, 0.0, 0.4176992929481732], [-5.351947490018219, 7.532030846116259, -3.3224311578800982], [0.0, 0.0, 13.53993547]], "pbc": [true, true, true], "a": 5.66759364, "b": 9.819031489999999, "c": 13.53993547, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.652180549915142,0.0,0.4176992929481732],[-5.351947490018219,7.532030846116259,-3.3224311578800982],[0.0,0.0,13.53993547]],"pbc":[true,true,true],"a":5.66759364,"b":9.819031489999999,"c":13.53993547,"alpha":109.77738264000001,... | 0.014867 | 0.015808 | [
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cd-251109-5c66488dc3074d8081de1268609bed34 | Bi1 Se1 Br1 | Bi1 Se1 Br1 | P3m1 | 156 | 0.002309 | 2025-11-18 13:03:05 | 1,064 | 3.224332 | 3.223649 | 2.811557 | 0.000683 | 0.412092 | 0.412775 | 0.412775 | -10.763225 | 0.034844 | 0.03479 | 0.023475 | -10.758002 | 0.001143 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.179893001573794, 0.0, -0.0458871396115973], [2.0871344585416196, 3.6197211716993283, -0.0236465350485748], [0.0, 0.0, 7.18558069]], "pbc": [true, true, true], "a": 4.18014487, "b": 4.17840529, "c": 7.18558069, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.179893001573794,0.0,-0.04588713961159725],[2.0871344585416196,3.6197211716993283,-0.02364653504857484],[0.0,0.0,7.18558069]],"pbc":[true,true,true],"a":4.18014487,"b":4.17840529,"c":7.18558069,"alpha":90.32425143000002,"beta"... | 0.031036 | 0.034844 | [
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cd-251105-cfc74ab53c2d45e6afcc41fd9aed0aa7 | Rb4 Ge6 Sb2 | Rb4 Ge6 Sb2 | P2_1/m | 11 | -0.001127 | 2025-11-18 12:26:42 | 1,064 | 3.922197 | 2.918102 | 2.737949 | 1.004095 | 0.180153 | 1.184248 | 1.184248 | -40.598063 | 0.828388 | 1.055755 | 1.309338 | -42.119026 | 0.060967 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.162001117407452, 0.0, 0.0005954330113324], [-0.0016565504557773, 8.107034673152457, 0.1866856565668235], [0.0, 0.0, 11.84928763]], "pbc": [true, true, true], "a": 4.162001160000001, "b": 8.10918402, "c": 11.84928763, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.162001117407452,0.0,0.0005954330113324485],[-0.0016565504557772815,8.107034673152457,0.18668565656682354],[0.0,0.0,11.84928763]],"pbc":[true,true,true],"a":4.162001160000001,"b":8.10918402,"c":11.84928763,"alpha":88.680848130... | 1.064493 | 1.309338 | [
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cd-251109-8b4239b9c2d6474e9921205cf80bbabd | Nb2 Te8 W2 | Nb1 Te4 W1 | Pm | 6 | 0.000519 | 2025-11-18 12:19:59 | 1,064 | 3.634979 | 3.403479 | 3.431746 | 0.2315 | 0.028267 | 0.203233 | 0.2315 | -74.531989 | 2.721171 | 1.012655 | 1.282569 | -74.485443 | 0.008211 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5243439881777996, 0.0, 0.0039216053687747], [-0.0113668593980864, 8.503643676034574, -1.7803471810901124], [0.0, 0.0, 11.69808481]], "pbc": [true, true, true], "a": 3.52434617, "b": 8.6880217, "c": 11.69808481, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5243439881777996,0.0,0.0039216053687747],[-0.011366859398086427,8.503643676034574,-1.7803471810901124],[0.0,0.0,11.69808481]],"pbc":[true,true,true],"a":3.52434617,"b":8.6880217,"c":11.69808481,"alpha":101.82480097,"beta":89.... | 1.672132 | 2.721171 | [
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cd-251105-c5a2dd228f15463c899b46949b6aff26 | Mo2 W1 S6 | Mo2 W1 S6 | P1 | 1 | 0 | 2025-11-18 11:58:34 | 1,064 | 3.35875 | 3.358615 | 2.327519 | 0.000135 | 1.031097 | 1.031231 | 1.031231 | -67.313049 | 0.047979 | 0.047936 | 0.006574 | -67.134125 | 0.001611 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.189107013155865, 0.0, -0.0286408539827214], [1.5943208276244418, 2.7617968617126434, -0.0447513896491597], [0.0, 0.0, 28.8479426]], "pbc": [true, true, true], "a": 3.18923562, "b": 3.18926065, "c": 28.8479426, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.189107013155865,0.0,-0.028640853982721398],[1.5943208276244418,2.7617968617126434,-0.044751389649159666],[0.0,0.0,28.8479426]],"pbc":[true,true,true],"a":3.18923562,"b":3.18926065,"c":28.8479426,"alpha":90.80399509,"beta":90.... | 0.034163 | 0.047979 | [
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cd-251109-238bb9fbcb58485e900414caa5c62365 | Ta8 N4 | Ta4 N2 | Pnnm | 58 | -0.000546 | 2025-11-18 12:56:19 | 1,064 | 4.370595 | 4.86498 | 4.920077 | 0.494385 | 0.055097 | 0.549483 | 0.549483 | -138.976578 | 2.444278 | 3.400446 | 3.230427 | -138.524918 | 0.007825 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0428443289227647, 0.0, -8.09673954337e-05], [-0.0003678572170596, 7.282389332417617, -0.687589698038322], [0.0, 0.0, 7.31467982]], "pbc": [true, true, true], "a": 3.0428443300000003, "b": 7.314777789999999, "c": 7.314... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.0428443289227647,0.0,-0.00008096739543371549],[-0.0003678572170595769,7.282389332417617,-0.687589698038322],[0.0,0.0,7.31467982]],"pbc":[true,true,true],"a":3.0428443300000003,"b":7.314777789999999,"c":7.31467982,"alpha":95.3... | 3.02505 | 3.400446 | [
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0.2084164596... | 6 | 6 | 1.245493 | 3.233126 | 1.232983 | 3.28479 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-7b2bffc7f17b4bdcba04b5421014fcb3 | Rb6 Mo2 S8 | Rb12 Mo4 S16 | Fmm2 | 42 | 0.000099 | 2025-11-18 12:41:57 | 1,064 | 2.21825 | 2.217025 | 2.254834 | 0.001226 | 0.03781 | 0.036584 | 0.03781 | -75.590291 | 0.108329 | 0.10999 | 0.114798 | -75.795135 | 0.029529 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.572531804030216, 0.0, -0.0145594353803134], [0.8409399954639858, 6.520099008847775, 0.0143578760303145], [0.0, 0.0, 12.99293427]], "pbc": [true, true, true], "a": 6.57254793, "b": 6.57412179, "c": 12.99293427, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.572531804030216,0.0,-0.014559435380313353],[0.8409399954639858,6.520099008847775,0.014357876030314522],[0.0,0.0,12.99293427]],"pbc":[true,true,true],"a":6.57254793,"b":6.57412179,"c":12.99293427,"alpha":89.87486597000002,"bet... | 0.111039 | 0.114798 | [
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cd-251109-39c8884031bb40e69fa374922c54edff | La4 C3 N8 | La4 C3 N8 | P1 | 1 | 0.001941 | 2025-11-18 12:48:13 | 1,064 | 2.222809 | 2.36107 | 2.336925 | 0.138261 | 0.024145 | 0.114116 | 0.138261 | -127.392055 | 0.00902 | 0.012388 | 0.01089 | -127.610229 | 0.025261 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.008306466135693, 0.0, -0.3374980188611325], [-0.6457625107576771, 6.458121830258344, 1.403310866074791], [0.0, 0.0, 8.90839183]], "pbc": [true, true, true], "a": 4.02248998, "b": 6.64030332, "c": 8.90839183, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.008306466135693,0.0,-0.33749801886113245],[-0.6457625107576771,6.458121830258344,1.403310866074791],[0.0,0.0,8.90839183]],"pbc":[true,true,true],"a":4.02248998,"b":6.64030332,"c":8.90839183,"alpha":77.79955756,"beta":94.81293... | 0.010766 | 0.012388 | [
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cd-251109-acbbed498e88443f9d13fd2a42b3bdf8 | Nb1 Mo2 N4 | Nb1 Mo2 N4 | Pmm2 | 25 | -0.0079 | 2025-11-18 13:40:28 | 1,064 | 2.625197 | 5.03214 | 4.117613 | 2.406943 | 0.914527 | 1.492416 | 2.406943 | -69.694176 | 4.359044 | 0.51656 | 0.352049 | -69.107132 | 0.010111 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9512741290917104, 0.0, 0.0033408353755453], [0.0001363837367944, 4.966523175849096, 0.0030916591057267], [0.0, 0.0, 5.34646307]], "pbc": [true, true, true], "a": 2.95127602, "b": 4.96652414, "c": 5.34646307, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9512741290917104,0.0,0.0033408353755453243],[0.00013638373679438878,4.966523175849096,0.0030916591057267018],[0.0,0.0,5.34646307]],"pbc":[true,true,true],"a":2.95127602,"b":4.96652414,"c":5.34646307,"alpha":89.9643334,"beta":... | 1.742551 | 4.359044 | [
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cd-251109-b40cb56cb5f9448b98668035af3690c2 | La2 Ge4 | La1 Ge2 | P6/mmm | 191 | 0.00165 | 2025-11-18 14:12:09 | 1,064 | 5.191654 | 4.873782 | 3.802624 | 0.317872 | 1.071158 | 1.38903 | 1.38903 | -31.634413 | 4.55901 | 5.18426 | 2.390533 | -32.19754 | 0.001337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.430040930649449, 0.0, 0.0008384821928175], [-2.1538482164170336, 3.87280386596106, -0.000267917761111], [0.0, 0.0, 8.57374462]], "pbc": [true, true, true], "a": 4.43004101, "b": 4.4314413, "c": 8.57374462, "alpha": 90... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.430040930649449,0.0,0.0008384821928174784],[-2.1538482164170336,3.87280386596106,-0.00026791776111102333],[0.0,0.0,8.57374462]],"pbc":[true,true,true],"a":4.43004101,"b":4.4314413,"c":8.57374462,"alpha":90.00346401,"beta":89.... | 4.044601 | 5.18426 | [
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0.06960706... | 6 | 6 | 0.846916 | 3.661314 | 0.847078 | 3.661992 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-1980d731399c4b6f856344a4a82e4473 | K2 O6 | K2 O6 | Imm2 | 44 | 0.000836 | 2025-11-18 15:10:08 | 1,064 | 1.383801 | 2.163119 | 1.467517 | 0.779318 | 0.695602 | 0.083716 | 0.779318 | -36.497558 | 0.002276 | 0.028015 | 0.002589 | -37.15332 | 0.00248 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.308537286356592, 0.0, -0.0040073878889435], [-0.0089913425667078, 5.652362590663005, -0.0363712992282463], [0.0, 0.0, 6.4373678]], "pbc": [true, true, true], "a": 4.30853915, "b": 5.65248676, "c": 6.4373678, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.308537286356592,0.0,-0.004007387888943535],[-0.008991342566707814,5.652362590663005,-0.03637129922824631],[0.0,0.0,6.4373678]],"pbc":[true,true,true],"a":4.30853915,"b":5.65248676,"c":6.4373678,"alpha":90.36867602,"beta":90.0... | 0.01096 | 0.028015 | [
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-0.1586233... | 6 | 6 | 0.166032 | -0.055107 | 0.164511 | -0.05551 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-34b17c23cda94f51a5ee2f3532d88048 | Ta2 Mo8 | Ta4 Mo16 | C2/m | 12 | -0.00004 | 2025-11-18 15:40:07 | 1,064 | 4.613841 | 4.943704 | 4.606438 | 0.329863 | 0.337266 | 0.007404 | 0.337266 | -112.383789 | 4.81123 | 4.21082 | 3.738257 | -111.550858 | 0.002201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1341930612518625, 0.0, -0.6145616830359414], [-0.2421094157020007, 6.2723750144227965, -1.234548609278392], [0.0, 0.0, 8.29901276]], "pbc": [true, true, true], "a": 3.1938773, "b": 6.39729752, "c": 8.29901276, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1341930612518625,0.0,-0.6145616830359414],[-0.2421094157020007,6.2723750144227965,-1.234548609278392],[0.0,0.0,8.29901276]],"pbc":[true,true,true],"a":3.1938773,"b":6.39729752,"c":8.29901276,"alpha":101.12672788,"beta":101.09... | 4.253436 | 4.81123 | [
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0.374743998451... | 6 | 6 | 0.918808 | 3.198566 | 0.918468 | 3.199118 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-e53b5f8a03ca42988e57a60cdcf06be1 | Ta1 Nb3 N2 | Ta1 Nb3 N2 | Pm | 6 | -0.000232 | 2025-11-18 15:37:34 | 1,064 | 4.001708 | 4.240732 | 7.073595 | 0.239024 | 2.832863 | 3.071887 | 3.071887 | -64.629214 | 3.37822 | 4.325067 | 3.731427 | -63.813465 | 0.009883 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0680418098739266, 0.0, -2.78136067e-05], [0.0005124426661055, 4.9660300008634355, 0.0474162329023396], [0.0, 0.0, 5.39621912]], "pbc": [true, true, true], "a": 3.06804181, "b": 4.96625639, "c": 5.39621912, "alpha": 89... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.0680418098739266,0.0,-0.000027813606700031047],[0.0005124426661055177,4.9660300008634355,0.04741623290233961],[0.0,0.0,5.39621912]],"pbc":[true,true,true],"a":3.06804181,"b":4.96625639,"c":5.39621912,"alpha":89.45294985,"beta... | 3.811571 | 4.325067 | [
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0.137483349... | 6 | 6 | 2.340341 | 3.643905 | 2.33307 | 3.725438 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3485581_K10F10 | K10 F10 | K10 F10 | Pm | 6 | 0.002303 | 2025-11-18 15:45:22 | 1,064 | 1.414956 | 1.41651 | 1.414567 | 0.001554 | 0.001943 | 0.000389 | 0.001943 | -82.060322 | 0.000565 | 0.000565 | 0.000566 | -83.404549 | 0.00528 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8065785981852267, 0.0088436156029094, -0.0072059243941307], [-0.0229973295090669, 10.198299437498164, -2.6635936041494177], [0.0224952230801075, 0.0257464052588257, 10.568523211601233]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8065785981852267, 0.008843615602909402, -0.007205924394130685], [-0.022997329509066942, 10.198299437498164, -2.6635936041494177], [0.022495223080107492, 0.025746405258825707, 10.568523211601233]], "pbc": [true, true, ... | 0.000565 | 0.000566 | [
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0.04175226069053682... | 8 | 8 | 0.043493 | 0.012034 | 0.043492 | 0.012268 | mattergen | mattergen_base |
cd-251109-bb15b512935a46e1a1e72463cd737c6e | Hf6 C4 N2 | Hf6 C4 N2 | Immm | 71 | 0.000007 | 2025-11-18 14:11:23 | 1,064 | 2.330556 | 3.326463 | 2.934182 | 0.995907 | 0.392281 | 0.603626 | 0.995907 | -128.889689 | 3.115781 | 0.816182 | 2.182619 | -128.709274 | 0.000443 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2644359999764925, 0.0, 1.23886780123e-05], [1.00612712058e-05, 4.611371739987573, -3.6579805242e-06], [0.0, 0.0, 9.80233316]], "pbc": [true, true, true], "a": 3.264436, "b": 4.611371739999999, "c": 9.80233316, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2644359999764925,0.0,0.000012388678012344692],[0.000010061271205846655,4.611371739987573,-3.657980524240573e-6],[0.0,0.0,9.80233316]],"pbc":[true,true,true],"a":3.264436,"b":4.611371739999999,"c":9.80233316,"alpha":90.0000454... | 2.038194 | 3.115781 | [
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0.2740672... | 6 | 6 | 0.966314 | 1.906549 | 0.964988 | 1.91165 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-b1c4fe2022b540f08beb5df5240c84f3 | Na4 Ge2 S6 | Na4 Ge2 S6 | Pm | 6 | 0.004004 | 2025-11-18 15:02:41 | 1,064 | 2.481869 | 2.312098 | 2.255487 | 0.169771 | 0.056611 | 0.226381 | 0.226381 | -48.295813 | 0.227973 | 0.019917 | 0.014919 | -48.574501 | 0.080548 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.759450899421782, 0.0, -0.0031984458511753], [-0.0025133991542274, 6.866812262154305, -0.4412946865721898], [0.0, 0.0, 12.09353647]], "pbc": [true, true, true], "a": 3.7594522600000007, "b": 6.880977979999999, "c": 12.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.759450899421782,0.0,-0.0031984458511753215],[-0.0025133991542274276,6.866812262154305,-0.44129468657218984],[0.0,0.0,12.09353647]],"pbc":[true,true,true],"a":3.7594522600000007,"b":6.880977979999999,"c":12.09353647,"alpha":93... | 0.087603 | 0.227973 | [
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-0... | 6 | 6 | 0.107639 | 0.151982 | 0.107702 | 0.14559 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3073468_Sn2F4 | Sn2 F4 | Sn2 F4 | P-42_1m | 113 | 0.002001 | 2025-11-18 14:14:18 | 1,064 | 1.719248 | 1.799283 | 1.799478 | 0.080036 | 0.000195 | 0.08023 | 0.08023 | -28.673857 | 0.003461 | 0.00453 | 0.004529 | -29.150642 | 0.010184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8351066328735035, -0.0196633434297971, -0.0278613932433728], [0.0479688186831084, 5.3542234401123405, -0.0029132698708028], [0.0091570973455492, 0.0045416817134502, 5.358579827644659]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8351066328735035, -0.019663343429797118, -0.02786139324337283], [0.047968818683108386, 5.3542234401123405, -0.002913269870802845], [0.009157097345549222, 0.00454168171345017, 5.358579827644659]], "pbc": [true, true, t... | 0.004173 | 0.00453 | [
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-0.11... | 9 | 9 | 0.048733 | 0.016544 | 0.048612 | 0.016916 | mattergen | mattergen_base |
mtgn_2846628_Pb3F6 | Pb3 F6 | Pb4 F8 | Fm-3m | 225 | 0.000004 | 2025-11-18 14:35:26 | 1,064 | 1.862313 | 1.862232 | 1.862232 | 0.000081 | 0 | 0.000081 | 0.000081 | -43.46406 | 0.003061 | 0.003061 | 0.003061 | -43.979343 | 0.00088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.242007966239482, 3.88063498942e-05, -0.0007332249714381], [-2.122619575875679, 3.6727312138056023, -0.002475239790433], [-0.0008222214208816, 0.0064456298589159, 10.40553173538161]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.242007966239482, 3.880634989415144e-05, -0.0007332249714381232], [-2.122619575875679, 3.6727312138056023, -0.00247523979043297], [-0.0008222214208816245, 0.006445629858915883, 10.40553173538161]], "pbc": [true, true, ... | 0.003061 | 0.003061 | [
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mtgn_3529967_P4O8 | P4 O8 | P4 O8 | P1 | 1 | 0.002106 | 2025-11-18 15:47:25 | 1,064 | 1.761677 | 1.755848 | 1.72247 | 0.005828 | 0.033379 | 0.039207 | 0.039207 | -82.924269 | 0.002044 | 0.001936 | 0.001597 | -82.786987 | 0.032855 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7326868502339385, -0.045252614331229, 0.1328532149271646], [2.3207581418497236, 3.8546238515652584, -0.5565455352177234], [-0.2255811877326102, -1.326976852017298, 10.057713772059522]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.731341361514766, -0.04929366589054508, 0.11749024248136357], [2.319113236911179, 3.8525351808392663, -0.5750531170098457], [-0.25660569532197636, -1.3595734024357078, 10.031396902340674]], "pbc": [true, true, true], "... | 0.001859 | 0.002044 | [
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cd-251109-e57e3c8c076b44f7a7b40ff514a4fba8 | K6 Mo2 S6 N2 | K6 Mo2 S6 N2 | Pmn2_1 | 31 | null | 2025-11-18 14:08:00 | 1,064 | 1.999262 | 2.171716 | 2.180358 | 0.172454 | 0.008642 | 0.181096 | 0.181096 | -84.150656 | 0.006903 | 0.01584 | 0.016121 | -84.40226 | 0.018466 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.503896838128876, 0.0, 0.0076353961882147], [-0.0348599384818597, 8.471107047722368, -0.0608305188980429], [0.0, 0.0, 9.55355007]], "pbc": [true, true, true], "a": 6.503901320000001, "b": 8.47139718, "c": 9.55355007, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.503896838128876,0.0,0.007635396188214706],[-0.034859938481859684,8.471107047722368,-0.060830518898042855],[0.0,0.0,9.55355007]],"pbc":[true,true,true],"a":6.503901320000001,"b":8.47139718,"c":9.55355007,"alpha":90.41142705,"b... | 0.012955 | 0.016121 | [
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0.00... | [
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0.00... | 6 | 6 | 0.093852 | 0.0312 | 0.094789 | 0.032219 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_2855984_Sb2F6 | Sb2 F6 | Sb2 F6 | Pmn2_1 | 31 | 0.000866 | 2025-11-18 14:14:19 | 1,064 | 1.615117 | 1.714383 | 1.703939 | 0.099265 | 0.010444 | 0.088822 | 0.099265 | -37.985177 | 0.001888 | 0.0028 | 0.002758 | -38.343643 | 0.034286 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.904511227444527, 0.0081020299183383, 0.0009165954199082], [-0.0112985937979291, 7.250125885572469, -0.0308170931925086], [-0.0002528258671618, 0.0119313717388469, 4.510895132695483]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.902981674578747, 0.008085081353494847, 0.0008783592709516089], [-0.011318637520562913, 7.249372983366314, -0.030832810387871702], [-0.00028885988090291244, 0.0119405186941764, 4.5156522465145255]], "pbc": [true, true,... | 0.002482 | 0.0028 | [
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-0.1588... | 9 | 9 | 0.07245 | 0.001832 | 0.07116 | 0.003407 | mattergen | mattergen_base |
cd-251109-2dacb6122f4b4f1aa1e5914151c873f3 | Ta1 Mo4 W1 | Ta1 Mo4 W1 | P3m1 | 156 | -0.000229 | 2025-11-18 15:17:34 | 1,064 | 6.648788 | 6.651637 | 7.816745 | 0.002849 | 1.165108 | 1.167957 | 1.167957 | -69.223803 | 2.732633 | 2.736544 | 3.902884 | -68.781647 | 0.001583 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.517226218292255, 0.0, 0.0004428516550202], [-2.258754022291027, 3.911573658600118, -0.000941166463139], [0.0, 0.0, 5.53630517]], "pbc": [true, true, true], "a": 4.51722624, "b": 4.51689928, "c": 5.53630517, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.517226218292255,0.0,0.00044285165502016855],[-2.258754022291027,3.911573658600118,-0.0009411664631390467],[0.0,0.0,5.53630517]],"pbc":[true,true,true],"a":4.51722624,"b":4.51689928,"c":5.53630517,"alpha":90.01193847000002,"be... | 3.124021 | 3.902884 | [
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0.394353604... | 6 | 6 | 0.856404 | 2.783059 | 0.856467 | 2.78276 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_630687_P6O14 | P6 O14 | P6 O14 | P1 | 1 | 0.001778 | 2025-11-18 15:14:58 | 1,064 | 1.580886 | 1.567291 | 1.586632 | 0.013595 | 0.019341 | 0.005746 | 0.019341 | -139.318484 | 0.001202 | 0.001053 | 0.001166 | -139.2966 | 0.015551 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.702897278592136, -0.2672733104894834, -1.7388530337018366], [-3.7034028549641897, 6.5812694951535295, -2.3277939479922325], [0.0624188810938732, -0.1328148579359546, 8.109714623821443]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.702093349432758, -0.2666031683283061, -1.739394135680764], [-3.702337127215879, 6.582465386938775, -2.3288425702252966], [0.06162780638638405, -0.1346254272397446, 8.10954715260873]], "pbc": [true, true, true], "a": 6... | 0.00114 | 0.001202 | [
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cd-251109-e5c4d8fb85ed42c996872ac75120e26c | Ta1 Mo3 W2 | Ta2 Mo6 W4 | Cmmm | 65 | -0.000149 | 2025-11-18 15:42:55 | 1,064 | 5.311173 | 6.926618 | 6.663031 | 1.615446 | 0.263587 | 1.351858 | 1.615446 | -71.348422 | 2.539853 | 3.024903 | 3.28653 | -70.90667 | 0.002956 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1985122392656913, 0.0, 6.85374990182e-05], [-0.0005086428072988, 4.294612759581743, -1.4344144980027869], [0.0, 0.0, 7.14643724]], "pbc": [true, true, true], "a": 3.1985122399999995, "b": 4.52782994, "c": 7.14643724, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1985122392656913,0.0,0.00006853749901815577],[-0.0005086428072988118,4.294612759581743,-1.4344144980027869],[0.0,0.0,7.14643724]],"pbc":[true,true,true],"a":3.1985122399999995,"b":4.52782994,"c":7.14643724,"alpha":108.4694853... | 2.950429 | 3.28653 | [
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0.4038885... | 6 | 6 | 0.92588 | 2.48176 | 0.925937 | 2.482251 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_752733_Rb7F8 | Rb7 F8 | Rb21 F24 | R3 | 146 | 0.000988 | 2025-11-18 15:35:38 | 1,064 | 1.24583 | 1.237789 | 1.285928 | 0.008041 | 0.04814 | 0.040099 | 0.04814 | -57.752855 | 0.039893 | 0.041485 | 0.031806 | -59.197521 | 0.030016 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.233699650950634, -0.1342096905427082, 4.3555854404295715], [2.5182373154728985, 6.835168659163427, 4.285705035353957], [0.3585347141434767, 0.3150880599021849, 7.663894206068936]], "pbc": [true, true, true], "a": 8.44... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.238387289611017, -0.13510409435219306, 4.3562114939743495], [2.519110222012754, 6.839251192177379, 4.286303769630552], [0.36609336042218577, 0.3200908825140917, 7.652917799575083]], "pbc": [true, true, true], "a": 8.4... | 0.037728 | 0.041485 | [
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-0.... | 8 | 8 | 0.178706 | 0.005877 | 0.179281 | 0.007828 | mattergen | mattergen_base |
mtgn_3496609_Cs8F10 | Cs8 F10 | Cs8 F10 | P2_1 | 4 | 0.00082 | 2025-11-18 15:38:55 | 1,064 | 0.409429 | 1.348206 | 1.311527 | 0.938777 | 0.036679 | 0.902098 | 0.938777 | -67.231157 | 0.736636 | 0.039497 | 0.047997 | -68.414719 | 0.024625 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.024019260819887, 0.0067676712654931, -0.0059599214546552], [-0.0153173294601956, 7.607675066026057, -5.625046705332709], [0.0126648615088168, -0.08796300526239, 9.05503454054109]], "pbc": [true, true, true], "a": 8.02... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.024019260819887, 0.006767671265493112, -0.0059599214546551624], [-0.015317329460195615, 7.607675066026057, -5.625046705332709], [0.012664861508816782, -0.08796300526239001, 9.05503454054109]], "pbc": [true, true, true... | 0.27471 | 0.736636 | [
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mtgn_2880468_Sb2F8 | Sb2 F8 | Sb2 F8 | P1 | 1 | 0.001524 | 2025-11-18 14:16:38 | 1,064 | 1.551839 | 1.602999 | 1.597124 | 0.051161 | 0.005875 | 0.045286 | 0.051161 | -45.652256 | 0.001675 | 0.002464 | 0.002473 | -46.245148 | 0.007685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.003072863230807, 0.0249833945931365, 0.045537920151479], [-1.1213212373915482, 5.554400874061426, -2.0507178868358698], [0.0632799968488366, -0.0297402646738921, 6.581408774764335]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.003072863230807, 0.024983394593136508, 0.04553792015147902], [-1.1213212373915482, 5.554400874061426, -2.0507178868358698], [0.06327999684883656, -0.02974026467389209, 6.581408774764335]], "pbc": [true, true, true], "... | 0.002204 | 0.002473 | [
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cd-251109-cfc99fa50a584c0093b785c6266d2a55 | Na6 Mo2 N6 | Na6 Mo2 N6 | Imm2 | 44 | 0.004149 | 2025-11-18 15:40:42 | 1,064 | 2.617569 | 2.294601 | 2.642004 | 0.322968 | 0.347404 | 0.024436 | 0.347404 | -84.630148 | 0.021566 | 0.00961 | 0.022067 | -84.334877 | 0.050589 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.477239112678241, 0.0, -0.0002256524216486], [-0.0247606471939548, 5.758768345729991, -0.0002020952513216], [0.0, 0.0, 10.94577011]], "pbc": [true, true, true], "a": 3.47723912, "b": 5.758821579999999, "c": 10.94577011... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.477239112678241,0.0,-0.0002256524216485921],[-0.024760647193954755,5.758768345729991,-0.00020209525132157004],[0.0,0.0,10.94577011]],"pbc":[true,true,true],"a":3.47723912,"b":5.758821579999999,"c":10.94577011,"alpha":90.00201... | 0.017747 | 0.022067 | [
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0.0045... | 6 | 6 | 0.216905 | 0.678072 | 0.222697 | 0.699979 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_796389_S4O12 | S4 O12 | S4 O12 | P1 | 1 | 0.000828 | 2025-11-18 15:04:47 | 1,064 | 1.638475 | 1.635421 | 1.636124 | 0.003054 | 0.000703 | 0.002351 | 0.003054 | -92.627566 | 0.00119 | 0.001406 | 0.001406 | -92.669815 | 0.012622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5179049161988525, 0.03311191431742, 0.7011196197593966], [2.96643810375738, 6.8453873922049, 2.3379911001835945], [0.1190011177182801, 0.0529778097002427, 7.2243566857123875]], "pbc": [true, true, true], "a": 5.562368... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5179049161988525, 0.03311191431742005, 0.7011196197593966], [2.96643810375738, 6.8453873922049, 2.3379911001835945], [0.1190011177182801, 0.05297780970024274, 7.2243566857123875]], "pbc": [true, true, true], "a": 5.56... | 0.001334 | 0.001406 | [
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-0.... | 8 | 8 | 0.064936 | -0.01235 | 0.066696 | -0.012423 | mattergen | mattergen_base |
mtgn_3513730_Sb2F10 | Sb2 F10 | Sb4 F20 | C2/c | 15 | 0.000366 | 2025-11-18 14:12:29 | 1,064 | 1.54745 | 1.53072 | 1.525189 | 0.016731 | 0.00553 | 0.022261 | 0.022261 | -52.756864 | 0.001616 | 0.001535 | 0.001606 | -53.687092 | 0.003104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.497584577565404, -0.2037589850895, 0.8528626044552523], [-2.302126429420525, 4.723534999464866, -1.9263041855509486], [0.1720791107462993, -0.0548601560204064, 7.787865060511832]], "pbc": [true, true, true], "a": 5.56... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.497584577565404, -0.20375898508950002, 0.8528626044552523], [-2.302126429420525, 4.723534999464866, -1.9263041855509486], [0.1720791107462993, -0.05486015602040641, 7.787865060511832]], "pbc": [true, true, true], "a":... | 0.001586 | 0.001616 | [
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-0.186... | 9 | 9 | 0.022916 | 0.028522 | 0.024172 | 0.030973 | mattergen | mattergen_base |
cd-251109-5cd09c8f3e3f42b9ba43f93adf90f17c | Mg1 Sn2 As2 | Mg1 Sn2 As2 | P3m1 | 156 | -0.00012 | 2025-11-18 13:55:14 | 1,064 | 5.279848 | 5.305866 | 5.566714 | 0.026018 | 0.260847 | 0.286866 | 0.286866 | -19.50714 | 0.652301 | 0.649705 | 0.621049 | -20.090332 | 0.009744 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9285840594470085, 0.0, 0.0201081293146098], [1.9603719426580528, 3.400873442520095, 0.0292077084362437], [0.0, 0.0, 9.6816441]], "pbc": [true, true, true], "a": 3.92863552, "b": 3.92553836, "c": 9.6816441, "alpha": 89... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9285840594470085,0.0,0.02010812931460979],[1.9603719426580528,3.400873442520095,0.029207708436243717],[0.0,0.0,9.6816441]],"pbc":[true,true,true],"a":3.92863552,"b":3.92553836,"c":9.6816441,"alpha":89.57369061,"beta":89.70673... | 0.641018 | 0.652301 | [
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0.087038... | 6 | 6 | 0.314593 | 1.617885 | 0.311703 | 1.587903 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3573169_Cs6F5 | Cs6 F5 | Cs12 F10 | C2/m | 12 | 0.002629 | 2025-11-18 14:42:32 | 1,064 | 1.766669 | 2.358518 | 2.503442 | 0.591849 | 0.144924 | 0.736774 | 0.736774 | -39.996017 | 0.093906 | 0.562323 | 0.444548 | -40.661087 | 0.012807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.218006480598354, 0.0029909916310901, -0.978226425998557], [-0.4708056419225698, 8.568479366051019, -2.014174956338337], [0.0541231444342626, 0.0361817386524958, 9.817778469543024]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.218006480598354, 0.0029909916310901057, -0.978226425998557], [-0.4708056419225698, 8.568479366051019, -2.014174956338337], [0.05412314443426259, 0.03618173865249581, 9.817778469543024]], "pbc": [true, true, true], "a"... | 0.366926 | 0.562323 | [
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cd-251109-3cb645ce1e4b49149b3b640f92b7cf11 | Na4 Sn2 S6 | Na8 Sn4 S12 | Cmc2_1 | 36 | -0.000781 | 2025-11-18 14:39:58 | 1,064 | 2.220835 | 2.194085 | 2.22484 | 0.02675 | 0.030755 | 0.004005 | 0.030755 | -47.766016 | 0.014432 | 0.01046 | 0.010563 | -47.981667 | 0.004351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.452706838379702, 0.0, 0.0028775642098957], [-0.0049082239503142, 6.764436733725786, -4.044369218966183], [0.0, 0.0, 7.87339251]], "pbc": [true, true, true], "a": 6.45270748, "b": 7.8812785, "c": 7.87339251, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.452706838379702,0.0,0.00287756420989573],[-0.004908223950314235,6.764436733725786,-4.044369218966183],[0.0,0.0,7.87339251]],"pbc":[true,true,true],"a":6.45270748,"b":7.8812785,"c":7.87339251,"alpha":120.87465049999999,"beta":... | 0.011818 | 0.014432 | [
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cd-251109-76f7027835e9448599af451bc014bbe2 | Cs2 I1 Br2 | Cs2 I1 Br2 | P2/m | 10 | -0.005636 | 2025-11-18 14:56:07 | 1,064 | 1.506085 | 1.247842 | 1.123222 | 0.258243 | 0.124619 | 0.382863 | 0.382863 | -12.283428 | 0.017097 | 0.108668 | 0.206949 | -13.879686 | 0.075932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.91687209907371, 0.0, 0.0114796106531284], [-0.0035762590627032, 5.3807993656892705, 1.0595226153161847], [0.0, 0.0, 12.42931747]], "pbc": [true, true, true], "a": 4.9168855, "b": 5.484122790000001, "c": 12.42931747, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.91687209907371,0.0,0.011479610653128367],[-0.0035762590627032146,5.3807993656892705,1.0595226153161847],[0.0,0.0,12.42931747]],"pbc":[true,true,true],"a":4.9168855,"b":5.484122790000001,"c":12.42931747,"alpha":78.86051375,"be... | 0.110905 | 0.206949 | [
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cd-251109-7a1f23e944aa4b65b460abe6fd24a15b | Sr1 B2 S4 | Sr2 B4 S8 | I422 | 97 | 0.001036 | 2025-11-18 14:31:59 | 1,064 | 2.413325 | 2.281956 | 2.315843 | 0.131368 | 0.033886 | 0.097482 | 0.131368 | -38.219957 | 0.00605 | 0.004996 | 0.005268 | -38.174633 | 0.008722 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.634993192074717, 0.0, 2.3308573715943757], [2.3180073899747504, 5.1579806298032045, 1.1655275643188772], [0.0, 0.0, 5.7737119]], "pbc": [true, true, true], "a": 5.18806881, "b": 5.773766269999999, "c": 5.7737119, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.634993192074717,0.0,2.3308573715943757],[2.3180073899747504,5.1579806298032045,1.1655275643188772],[0.0,0.0,5.7737119]],"pbc":[true,true,true],"a":5.18806881,"b":5.773766269999999,"c":5.7737119,"alpha":78.35389643000002,"beta... | 0.005438 | 0.00605 | [
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0.023195... | 6 | 6 | 0.138556 | 0.034359 | 0.137944 | 0.033474 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-4bc91dc2f7f54c42a0c42443aa523485 | Sc1 W1 N2 | Sc1 W1 N2 | P-6m2 | 187 | -0.01628 | 2025-11-18 16:00:12 | 1,064 | 5.328331 | 5.329368 | 5.343989 | 0.001038 | 0.01462 | 0.015658 | 0.015658 | -39.951667 | 1.677411 | 1.679871 | 1.571373 | -40.642082 | 0.004871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.983333796395672, 0.0, -0.0004477788019683], [1.491668923100349, 2.583621541095827, -0.0004235782991847], [0.0, 0.0, 5.44895659]], "pbc": [true, true, true], "a": 2.98333383, "b": 2.9833163800000007, "c": 5.44895659, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.983333796395672,0.0,-0.00044777880196828927],[1.491668923100349,2.583621541095827,-0.00042357829918470097],[0.0,0.0,5.44895659]],"pbc":[true,true,true],"a":2.98333383,"b":2.9833163800000007,"c":5.44895659,"alpha":90.00813499,... | 1.642885 | 1.679871 | [
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0.1888682874... | 6 | 6 | 0.367944 | 1.117235 | 0.36574 | 1.126999 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_816729_P2F10 | P2 F10 | P4 F20 | Cc | 9 | 0.000673 | 2025-11-18 16:08:43 | 1,064 | 1.338469 | 1.339515 | 1.33959 | 0.001046 | 0.000075 | 0.00112 | 0.00112 | -59.457666 | 0.000299 | 0.000336 | 0.000336 | -60.302902 | 0.005863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.049156030428888, 0.1452328670229345, 0.6628896504689007], [-2.4057755157988385, 4.169243379687132, -1.2570434124118588], [0.3211097461605145, 0.0409505625420862, 9.212456016812764]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.049156030428888, 0.14523286702293453, 0.6628896504689007], [-2.4057755157988385, 4.169243379687132, -1.2570434124118588], [0.32110974616051446, 0.04095056254208622, 9.212456016812764]], "pbc": [true, true, true], "a":... | 0.000324 | 0.000336 | [
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mtgn_814417_Y1F3 | Y1 F3 | Y1 F3 | P-3m1 | 164 | 0.006657 | 2025-11-18 16:18:08 | 1,064 | 1.560769 | 1.561058 | 1.569427 | 0.000288 | 0.008369 | 0.008658 | 0.008658 | -28.28663 | 0.000737 | 0.000737 | 0.000765 | -28.427876 | 0.00224 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0020066748809855, 0.0010802119811229, 0.0019684885461166], [-2.0035110675005616, 3.46101286798751, -0.0096816641786153], [0.0006418677304376, 0.0023199489798398, 4.3970499913590775]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0020066748809855, 0.0010802119811229112, 0.0019684885461166333], [-2.0035110675005616, 3.46101286798751, -0.009681664178615339], [0.0006418677304376003, 0.002319948979839801, 4.3970499913590775]], "pbc": [true, true, ... | 0.000746 | 0.000765 | [
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mtgn_754626_P4O10 | P4 O10 | P4 O10 | P1 | 1 | null | 2025-11-18 16:22:34 | 1,064 | 1.529575 | 1.548193 | 1.511423 | 0.018617 | 0.036769 | 0.018152 | 0.036769 | -96.612686 | 0.001046 | 0.00113 | 0.000959 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.623083915451236, -0.0790532398244864, -1.0963163356557333], [-3.1223159069238045, 8.517871894936107, -1.4988791369878764], [-0.0185032692134091, 0.237074867007739, 6.712292005547736]], "pbc": [true, true, true], "a": ... | null | 0.001045 | 0.00113 | null | [
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cd-251109-981c4e13ae2d4542980c60d03fe50a52 | Cs2 Rb1 B1 S3 | Cs4 Rb2 B2 S6 | Imm2 | 44 | null | 2025-11-18 16:27:28 | 1,064 | 1.822803 | 1.981499 | 1.980237 | 0.158696 | 0.001262 | 0.157433 | 0.158696 | -29.008159 | 0.003511 | 0.006308 | 0.006186 | -29.1222 | 0.010435 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.633243586598038, 0.0, -1.3486897664695252], [-0.9743755622754744, 6.600082792049273, -3.216971173657968], [0.0, 0.0, 8.55495113]], "pbc": [true, true, true], "a": 4.82554766, "b": 7.40671345, "c": 8.55495113, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.633243586598038,0.0,-1.3486897664695252],[-0.9743755622754744,6.600082792049273,-3.216971173657968],[0.0,0.0,8.55495113]],"pbc":[true,true,true],"a":4.82554766,"b":7.40671345,"c":8.55495113,"alpha":115.74278279999999,"beta":1... | 0.005335 | 0.006308 | [
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... | 6 | 6 | 0.232292 | 0.057647 | 0.234349 | 0.057536 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-9be3cdb2b3634b70a75ce9b4f61ee5d0 | Nb1 Mo9 | Nb1 Mo9 | P4/m | 83 | 0.000047 | 2025-11-18 16:16:31 | 1,064 | 5.048026 | 5.949755 | 5.950597 | 0.901729 | 0.000842 | 0.902571 | 0.902571 | -109.062046 | 2.567736 | 2.06932 | 2.069591 | -108.103424 | 0.002052 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.181329129238618, 0.0, 6.9601836957e-05], [0.0001230109925599, 7.118312378344778, 9.18317513664e-05], [0.0, 0.0, 7.11813331]], "pbc": [true, true, true], "a": 3.1813291300000004, "b": 7.11831238, "c": 7.11813331, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.181329129238618,0.0,0.00006960183695701865],[0.00012301099255991623,7.118312378344778,0.00009183175136640832],[0.0,0.0,7.11813331]],"pbc":[true,true,true],"a":3.1813291300000004,"b":7.11831238,"c":7.11813331,"alpha":89.999260... | 2.235549 | 2.567736 | [
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0.40045642705... | 6 | 6 | 0.728779 | 2.635907 | 0.728615 | 2.635448 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-3aa28efe61b84c509dc24829ae32d8b1 | Ge4 S4 | Ge6 S6 | R-3m | 166 | -0.003694 | 2025-11-18 16:03:45 | 1,064 | 4.262196 | 4.451293 | 3.602226 | 0.189097 | 0.849067 | 0.659969 | 0.849067 | -36.518796 | 0.120044 | 0.437614 | 0.265391 | -37.028271 | 0.006778 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6032805780903647, 0.0, -0.0074839028914226], [-0.0021462519708146, 6.077624614423427, -1.412382704759366], [0.0, 0.0, 8.7704442]], "pbc": [true, true, true], "a": 3.6032883499999997, "b": 6.23957935, "c": 8.7704442, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6032805780903647,0.0,-0.0074839028914226065],[-0.0021462519708145764,6.077624614423427,-1.412382704759366],[0.0,0.0,8.7704442]],"pbc":[true,true,true],"a":3.6032883499999997,"b":6.23957935,"c":8.7704442,"alpha":103.08278403,"... | 0.27435 | 0.437614 | [
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0.0765397398... | 6 | 6 | 0.838193 | 0.645708 | 0.808355 | 0.614858 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3583889_K7F8 | K7 F8 | K7 F8 | P-1 | 2 | 0.002079 | 2025-11-18 16:10:25 | 1,064 | 0.765775 | 1.2209 | 1.313714 | 0.455125 | 0.092814 | 0.547939 | 0.547939 | -59.41047 | 0.253795 | 0.055656 | 0.030752 | -60.684002 | 0.023974 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.77777615111296, -0.0196790008971834, -0.9746229565111411], [-1.5561300848630137, 6.428853799239873, -0.8938632977147409], [0.0255540762137793, 0.0369788270042445, 6.935482122423123]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.77777615111296, -0.019679000897183354, -0.9746229565111411], [-1.5561300848630137, 6.428853799239873, -0.8938632977147409], [0.025554076213779316, 0.03697882700424455, 6.935482122423123]], "pbc": [true, true, true], "... | 0.113401 | 0.253795 | [
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cd-251109-ae753ab1f6ba40fa870edc764cb2fea8 | Ca1 W1 N2 | Ca1 W1 N2 | P-6m2 | 187 | -0.002552 | 2025-11-18 16:18:32 | 1,064 | 4.119209 | 4.121756 | 3.244162 | 0.002547 | 0.877594 | 0.875047 | 0.877594 | -35.213546 | 0.078607 | 0.07919 | 0.024166 | -34.988941 | 0.003541 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.019907529175892, 0.0, -0.000431476433119], [1.5090244637444055, 2.6160458617676765, -0.0003294263882535], [0.0, 0.0, 5.78672788]], "pbc": [true, true, true], "a": 3.01990756, "b": 3.0200746499999997, "c": 5.78672788, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.019907529175892,0.0,-0.0004314764331189708],[1.5090244637444055,2.6160458617676765,-0.0003294263882534792],[0.0,0.0,5.78672788]],"pbc":[true,true,true],"a":3.01990756,"b":3.0200746499999997,"c":5.78672788,"alpha":90.00624976,... | 0.060654 | 0.07919 | [
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0.162726939... | 6 | 6 | 0.837666 | 0.323045 | 0.831452 | 0.331568 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_813266_P1F7 | P1 F7 | P1 F7 | P1 | 1 | 0.002683 | 2025-11-18 16:02:25 | 1,064 | 1.343168 | 1.341156 | 1.3739 | 0.002012 | 0.032743 | 0.030732 | 0.032743 | -33.29432 | 0.000409 | 0.000447 | 0.000546 | -33.837975 | 0.016625 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.859850367635574, -0.0052660340627941, 1.5720057907127076], [0.9586804769050771, 4.990223507782901, 0.863242978192874], [0.0248585550310758, -0.0188040497285387, 5.446003019157707]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.859850367635574, -0.0052660340627940635, 1.5720057907127076], [0.9586804769050771, 4.990223507782901, 0.863242978192874], [0.024858555031075796, -0.018804049728538667, 5.446003019157707]], "pbc": [true, true, true], "... | 0.000468 | 0.000546 | [
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-0.24677... | 8 | 8 | 0.088584 | 0.049545 | 0.088241 | 0.049273 | mattergen | dft_band_gap |
mtgn_594881_Na8O8 | Na8 O8 | Na4 O4 | Pmmn | 59 | 0.000425 | 2025-11-18 16:27:29 | 1,064 | 1.55927 | 1.505757 | 1.781097 | 0.053513 | 0.27534 | 0.221827 | 0.27534 | -67.80469 | 0.004874 | 0.001926 | 0.002498 | -67.3125 | 0.007852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6638914499353983, -0.0039766341782847, 0.0015845489447729], [0.006348665195128, 6.245151015074819, 0.0045028178496341], [-0.0028073515327319, -0.0056845446803306, 9.059837684077612]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6638914499353983, -0.003976634178284654, 0.00158454894477294], [0.006348665195128013, 6.245151015074819, 0.00450281784963407], [-0.002807351532731903, -0.005684544680330556, 9.059837684077612]], "pbc": [true, true, tr... | 0.003099 | 0.004874 | [
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cd-251109-106d972f08314a16aadf859eba3b80fc | K1 Bi1 Se2 | K3 Bi3 Se6 | R-3m | 166 | -0.000005 | 2025-11-18 16:07:01 | 1,064 | 3.862656 | 3.89548 | 3.194441 | 0.032824 | 0.701039 | 0.668215 | 0.701039 | -15.145325 | 0.103996 | 0.107086 | 0.045313 | -15.131194 | 0.001704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1701886886217325, 0.0, 1.1581321936430629], [1.9210919069724866, 3.698859451872776, 1.1535259722385445], [0.0, 0.0, 8.11726447]], "pbc": [true, true, true], "a": 4.32801847, "b": 4.3246708, "c": 8.11726447, "alpha": 7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1701886886217325,0.0,1.1581321936430629],[1.9210919069724866,3.698859451872776,1.1535259722385445],[0.0,0.0,8.11726447]],"pbc":[true,true,true],"a":4.32801847,"b":4.3246708,"c":8.11726447,"alpha":74.53013518,"beta":74.4791231... | 0.085465 | 0.107086 | [
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0.041365383430... | 6 | 6 | 0.51277 | 0.116363 | 0.513559 | 0.116337 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-a0cbb28186294e8fb536369d15fc010f | La8 As7 Se1 | La16 As14 Se2 | Cmmm | 65 | 0.000091 | 2025-11-18 16:16:05 | 1,064 | 3.766051 | 3.720006 | 3.606295 | 0.046044 | 0.113712 | 0.159756 | 0.159756 | -101.781306 | 0.746618 | 0.594851 | 0.45537 | -101.96154 | 0.007617 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.150699110416428, 0.0, -1.3838083486611406], [-0.9232558870876455, 8.253420083549342, -2.76931542049912], [0.0, 0.0, 13.83642509]], "pbc": [true, true, true], "a": 4.37529755, "b": 8.75445329, "c": 13.83642509, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.150699110416428,0.0,-1.3838083486611406],[-0.9232558870876455,8.253420083549342,-2.76931542049912],[0.0,0.0,13.83642509]],"pbc":[true,true,true],"a":4.37529755,"b":8.75445329,"c":13.83642509,"alpha":108.4412559,"beta":108.437... | 0.598946 | 0.746618 | [
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0.0592800... | 6 | 6 | 0.308726 | 0.55326 | 0.308273 | 0.551486 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251109-a6914b7e207b4887976e1fc76105cc39 | Rb3 B1 S3 | Rb3 B1 S3 | P-62m | 189 | -0.000098 | 2025-11-18 17:05:55 | 1,064 | 1.812735 | 2.033652 | 2.033997 | 0.220917 | 0.000344 | 0.221261 | 0.221261 | -29.007548 | 0.002979 | 0.006466 | 0.006465 | -29.170446 | 0.010014 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.459603421530944, 0.0, 0.0397510303594549], [0.0413809453181954, 6.555615828622479, -3.7677606705065476], [0.0, 0.0, 7.58334283]], "pbc": [true, true, true], "a": 4.45978058, "b": 7.56133796, "c": 7.58334283, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.459603421530944,0.0,0.039751030359454924],[0.041380945318195375,6.555615828622479,-3.7677606705065476],[0.0,0.0,7.58334283]],"pbc":[true,true,true],"a":4.45978058,"b":7.56133796,"c":7.58334283,"alpha":119.88712024000002,"beta... | 0.005303 | 0.006466 | [
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-0... | 6 | 6 | 0.189104 | 0.079716 | 0.191927 | 0.080062 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3321532_Pd3Se9 | Pd3 Se9 | Pd9 Se27 | R-3m | 166 | 0.004051 | 2025-11-18 18:53:49 | 1,064 | 5.934376 | 6.090645 | 5.222866 | 0.156269 | 0.867779 | 0.71151 | 0.867779 | -48.886174 | 1.749662 | 1.816909 | 1.83854 | -48.668102 | 0.007186 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.439805236022718, 0.0067386068461888, 3.8095459280543182], [2.084686745788504, 6.091352444620608, 3.8119999645394835], [-0.0119593886454875, -0.0088426804961803, 7.354531736801092]], "pbc": [true, true, true], "a": 7.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.439805236022718, 0.006738606846188808, 3.8095459280543182], [2.084686745788504, 6.091352444620608, 3.8119999645394835], [-0.011959388645487503, -0.008842680496180306, 7.354531736801092]], "pbc": [true, true, true], "a... | 1.801704 | 1.83854 | [
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0.097... | [
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0.0964932... | 6 | 6 | 1.091071 | 0.302342 | 1.118435 | 0.303412 | mattergen | mattergen_base |
cd-251112-fe080e5ee0944e5e977490ade2fe512d | La8 As6 S2 | La4 As3 S1 | Pmmm | 47 | 0.000097 | 2025-11-18 19:18:05 | 1,064 | 3.312344 | 3.570095 | 3.181477 | 0.25775 | 0.388618 | 0.130868 | 0.388618 | -103.304624 | 0.275183 | 0.138834 | 0.72787 | -103.641182 | 0.002748 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.333022347802196, 0.0, -0.0001380082306607], [-1.5553442543e-06, 6.122857446184386, -0.000216153857523], [0.0, 0.0, 17.31213866]], "pbc": [true, true, true], "a": 4.33302235, "b": 6.122857449999999, "c": 17.31213866, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.333022347802196,0.0,-0.00013800823066072718],[-1.5553442543384136e-6,6.122857446184386,-0.0002161538575230022],[0.0,0.0,17.31213866]],"pbc":[true,true,true],"a":4.33302235,"b":6.122857449999999,"c":17.31213866,"alpha":90.0020... | 0.380629 | 0.72787 | [
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0.058... | 6 | 6 | 0.558526 | 0.543351 | 0.542384 | 0.538949 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251112-14322bd827464dd88e39c0d97145568d | Na1 Ca1 W2 N5 | Na1 Ca1 W2 N5 | Pmm2 | 25 | null | 2025-11-18 18:46:25 | 1,064 | 3.038871 | 2.793782 | 2.682166 | 0.245089 | 0.111616 | 0.356705 | 0.356705 | -76.055718 | 0.025273 | 0.014765 | 0.020357 | -76.254112 | 0.012476 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3697015914599007, 0.0, -0.0019051086976338], [-0.0001413671598792, 5.05470373623622, 0.0065561470975892], [0.0, 0.0, 7.99709029]], "pbc": [true, true, true], "a": 3.36970213, "b": 5.054707990000001, "c": 7.99709029, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3697015914599007,0.0,-0.0019051086976337825],[-0.00014136715987917486,5.05470373623622,0.00655614709758922],[0.0,0.0,7.99709029]],"pbc":[true,true,true],"a":3.36970213,"b":5.054707990000001,"c":7.99709029,"alpha":89.92568519,... | 0.020131 | 0.025273 | [
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0.0475209... | 6 | 6 | 0.264088 | 0.330454 | 0.261457 | 0.32923 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_3345985_Pd2Se4 | Pd2 Se4 | Pd4 Se8 | C2/m | 12 | 0.003376 | 2025-11-18 18:49:52 | 1,064 | 4.047618 | 4.047423 | 3.580853 | 0.000195 | 0.46657 | 0.466764 | 0.466764 | -25.584131 | 0.565073 | 0.717308 | 0.546909 | -25.906794 | 0.009881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5021491668554074, -0.0015233925194236, -0.975988003721013], [-0.294544234932645, 5.52610229684737, -1.0531236065563327], [0.1210186801003157, 0.1774435015601093, 7.279308240785036]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5021491668554074, -0.0015233925194235666, -0.975988003721013], [-0.294544234932645, 5.52610229684737, -1.0531236065563327], [0.12101868010031568, 0.17744350156010927, 7.279308240785036]], "pbc": [true, true, true], "a... | 0.609763 | 0.717308 | [
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0.0967702415... | 6 | 6 | 0.881304 | 0.303834 | 0.917677 | 0.31113 | mattergen | mattergen_base |
cd-251109-d769b6ee332d4ae59d7bfac5d8c6a9aa | Cs3 As1 S3 | Cs3 As1 S3 | P31m | 157 | 0.002518 | 2025-11-18 17:01:17 | 1,064 | 1.995858 | 2.244952 | 2.245464 | 0.249094 | 0.000512 | 0.249606 | 0.249606 | -26.053681 | 0.006964 | 0.01049 | 0.010488 | -26.14551 | 0.012222 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.714307370504089, 0.0, -0.0190401408160933], [0.0220313803269373, 7.139613994591244, -4.13621706691561], [0.0, 0.0, 8.25584862]], "pbc": [true, true, true], "a": 4.714345820000001, "b": 8.25123415, "c": 8.25584862, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.714307370504089,0.0,-0.0190401408160933],[0.022031380326937328,7.139613994591244,-4.13621706691561],[0.0,0.0,8.25584862]],"pbc":[true,true,true],"a":4.714345820000001,"b":8.25123415,"c":8.25584862,"alpha":120.08502856999999,"... | 0.009314 | 0.01049 | [
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-0.... | 6 | 6 | 0.192592 | 0.058992 | 0.192899 | 0.057453 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251112-374267f09c1d42488d74a70097668d2c | Li1 W1 N2 | Li1 W1 N2 | P-6m2 | 187 | 0.004025 | 2025-11-18 18:44:09 | 1,064 | 3.336831 | 3.340714 | 1.649707 | 0.003883 | 1.691007 | 1.687124 | 1.691007 | -33.811652 | 0.478583 | 0.479658 | 1.061006 | -34.110817 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9131534349183825, 0.0, -0.0183090237743345], [-1.4564490733526483, 2.522548235617657, 0.0018359737206097], [0.0, 0.0, 5.39874945]], "pbc": [true, true, true], "a": 2.91321097, "b": 2.9128159700000005, "c": 5.39874945,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9131534349183825,0.0,-0.018309023774334472],[-1.4564490733526483,2.522548235617657,0.0018359737206096593],[0.0,0.0,5.39874945]],"pbc":[true,true,true],"a":2.91321097,"b":2.9128159700000005,"c":5.39874945,"alpha":89.9638859599... | 0.673082 | 1.061006 | [
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0.10312838... | 6 | 6 | 1.384194 | 0.792002 | 1.384194 | 0.792002 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251112-3f7d565d5b984f82b4937c8c2b1d6c07 | La8 As5 Se3 | La8 As5 Se3 | Pmmm | 47 | 0.000166 | 2025-11-18 19:11:11 | 1,064 | 2.965693 | 3.193181 | 0.824036 | 0.227488 | 2.369145 | 2.141657 | 2.369145 | -101.466978 | 0.176165 | 0.11404 | 2.115381 | -101.730774 | 0.005353 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.360611369892242, 0.0, -3.06559099949e-05], [-7.5622625318e-06, 6.155941733771584, -0.0019097310395298], [0.0, 0.0, 17.43619197]], "pbc": [true, true, true], "a": 4.36061137, "b": 6.155942030000001, "c": 17.43619197, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.360611369892242,0.0,-0.000030655909994868254],[-7.562262531787207e-6,6.155941733771584,-0.0019097310395297543],[0.0,0.0,17.43619197]],"pbc":[true,true,true],"a":4.36061137,"b":6.155942030000001,"c":17.43619197,"alpha":90.0177... | 0.801862 | 2.115381 | [
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0.0588... | 6 | 6 | 1.958488 | 0.793104 | 1.954096 | 0.791876 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251112-c73ac4b3965b4a05b2cf9733168e7159 | Te2 As2 Se1 | Te2 As2 Se1 | P-3m1 | 164 | -0.000021 | 2025-11-18 18:30:22 | 1,064 | 8.7829 | 8.791094 | 5.928644 | 0.008194 | 2.86245 | 2.854256 | 2.86245 | -19.415977 | 1.410115 | 1.522638 | 0.608208 | -19.385208 | 0.00651 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0042038190273885, 0.0, -0.0074448651989132], [2.0036090310829087, 3.4648039918077767, 0.0264409600258664], [0.0, 0.0, 10.11524775]], "pbc": [true, true, true], "a": 4.00421074, "b": 4.002501089999999, "c": 10.11524775... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0042038190273885,0.0,-0.007444865198913192],[2.0036090310829087,3.4648039918077767,0.02644096002586643],[0.0,0.0,10.11524775]],"pbc":[true,true,true],"a":4.00421074,"b":4.002501089999999,"c":10.11524775,"alpha":89.62149506,"b... | 1.18032 | 1.522638 | [
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0.080641582... | 6 | 6 | 2.573826 | 1.223198 | 2.553519 | 1.223752 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251109-0a18012ba0b845b582c18464efac9b30 | K2 Se2 O5 | K2 Se2 O5 | P1 | 1 | 0.000913 | 2025-11-18 17:19:29 | 1,064 | 1.784352 | 1.903397 | 1.804387 | 0.119045 | 0.09901 | 0.020036 | 0.119045 | -45.222717 | 0.003222 | 0.004439 | 0.003547 | -45.327347 | 0.028021 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.386676421706039, 0.0, 0.8199500701892878], [-0.3921903737061892, 6.076452146408541, 1.8412186613095542], [0.0, 0.0, 6.76203079]], "pbc": [true, true, true], "a": 4.46265035, "b": 6.36138115, "c": 6.76203079, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.386676421706039,0.0,0.8199500701892878],[-0.3921903737061892,6.076452146408541,1.8412186613095542],[0.0,0.0,6.76203079]],"pbc":[true,true,true],"a":4.46265035,"b":6.36138115,"c":6.76203079,"alpha":73.17575086,"beta":79.412545... | 0.003736 | 0.004439 | [
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mtgn_3320855_Cl4O14 | Cl4 O14 | Cl4 O14 | P-1 | 2 | 0.013559 | 2025-11-18 17:11:06 | 1,064 | 1.756362 | 1.689557 | 1.68707 | 0.066805 | 0.002488 | 0.069293 | 0.069293 | -72.375185 | 0.002961 | 0.001983 | 0.001956 | -72.441559 | 0.005225 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.241483043135225, -0.1067435669776686, -3.7523429294785955], [-2.1144905699985856, 7.10356428023892, -2.229466063581657], [-0.0388182642148214, 0.0168949478117396, 8.487785445827267]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.241483043135225, -0.10674356697766864, -3.7523429294785955], [-2.1144905699985856, 7.10356428023892, -2.229466063581657], [-0.03881826421482144, 0.0168949478117396, 8.487785445827267]], "pbc": [true, true, true], "a":... | 0.0023 | 0.002961 | [
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-0.257460350... | 7 | 7 | 0.262143 | -0.001412 | 0.261867 | 0.002016 | mattergen | mattergen_base |
cd-251112-c9983adbc030415c84696b2fd14ecb69 | Nb2 N2 | Nb1 N1 | P-6m2 | 187 | 0.000001 | 2025-11-18 18:47:00 | 1,064 | 6.151349 | 6.152624 | 4.60558 | 0.001274 | 1.547044 | 1.545769 | 1.547044 | -41.757002 | 1.355101 | 1.361939 | 0.18102 | -41.109211 | 0.000037 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9776611941383546, 0.0, 0.0001868367982335], [1.4889092958599766, 2.5788943634259134, 0.0004201094446779], [0.0, 0.0, 5.79220917]], "pbc": [true, true, true], "a": 2.9776612, "b": 2.97784271, "c": 5.79220917, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9776611941383546,0.0,0.00018683679823346992],[1.4889092958599766,2.5788943634259134,0.00042010944467791396],[0.0,0.0,5.79220917]],"pbc":[true,true,true],"a":2.9776612,"b":2.97784271,"c":5.79220917,"alpha":89.9919168,"beta":89... | 0.96602 | 1.361939 | [
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0.109166... | 6 | 6 | 1.323937 | 1.565615 | 1.323918 | 1.56561 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251112-4b5fb16373a14cd784cd9270c97ec244 | Ca1 W1 N2 | Ca1 W1 N2 | P-6m2 | 187 | -0.002552 | 2025-11-18 19:09:00 | 1,064 | 4.121441 | 4.121148 | 3.244393 | 0.000293 | 0.876755 | 0.877048 | 0.877048 | -35.213596 | 0.079208 | 0.079128 | 0.024226 | -34.988945 | 0.003521 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.020206682643747, 0.0, -0.0005886046894904], [1.5103357247930058, 2.6154567016592227, -0.0004928471020573], [0.0, 0.0, 5.78644771]], "pbc": [true, true, true], "a": 3.02020674, "b": 3.0202198600000005, "c": 5.78644771,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.020206682643747,0.0,-0.0005886046894904378],[1.5103357247930058,2.6154567016592227,-0.0004928471020573438],[0.0,0.0,5.78644771]],"pbc":[true,true,true],"a":3.02020674,"b":3.0202198600000005,"c":5.78644771,"alpha":90.00934967,... | 0.060854 | 0.079208 | [
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0.162778949... | 6 | 6 | 0.837698 | 0.32301 | 0.831516 | 0.33148 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251109-7b318964824143c28cd29c53dbd43cad | Na4 Nb4 N8 | Na4 Nb4 N8 | Pna2_1 | 33 | -0.001089 | 2025-11-18 18:18:17 | 1,064 | 2.738806 | 2.775458 | 2.615357 | 0.036653 | 0.160102 | 0.123449 | 0.160102 | -126.554359 | 0.018859 | 0.019222 | 0.017053 | -124.417099 | 0.009799 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.700453901746921, 0.0, -0.0019048291552254], [-0.0094215068791944, 6.0195223269457205, -0.0006008027735254], [0.0, 0.0, 7.50256075]], "pbc": [true, true, true], "a": 5.70045422, "b": 6.0195297299999995, "c": 7.50256075... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.700453901746921,0.0,-0.001904829155225406],[-0.009421506879194401,6.0195223269457205,-0.0006008027735254309],[0.0,0.0,7.50256075]],"pbc":[true,true,true],"a":5.70045422,"b":6.0195297299999995,"c":7.50256075,"alpha":90.0057186... | 0.018378 | 0.019222 | [
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mtgn_3534208_Pb2S6 | Pb2 S6 | Pb2 S6 | P1 | 1 | 0.011627 | 2025-11-18 18:24:32 | 1,064 | 3.128167 | 3.163505 | 3.276382 | 0.035338 | 0.112877 | 0.148215 | 0.148215 | -33.09521 | 0.352603 | 0.201659 | 0.506931 | -33.392357 | 0.051767 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.905526479997999, 0.3284197108934198, -1.10352340922888], [-0.9381813733983836, 5.35216342976111, -1.2179877565624662], [-0.1438452697373775, 0.1483525574375277, 6.967156832038896]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.905122582071159, 0.33318829386937043, -1.1053480896774712], [-0.933358323500037, 5.35211794858459, -1.217675929375189], [-0.14599262703020616, 0.14808146084738247, 6.9664110352174875]], "pbc": [true, true, true], "a":... | 0.353731 | 0.506931 | [
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-0.02... | 6 | 6 | 0.243928 | -0.035886 | 0.247898 | -0.036738 | mattergen | mattergen_base |
cd-251109-15c1cde34dd74be68da5f07645fdc685 | Na2 S5 | Na2 S5 | Pm | 6 | 0.001345 | 2025-11-18 16:54:15 | 1,064 | 1.970744 | 2.366636 | 2.251811 | 0.395892 | 0.114825 | 0.281067 | 0.395892 | -26.621553 | 0.011493 | 0.031099 | 0.012323 | -26.503319 | 0.015813 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.979552249499347, 0.0, -1.3973029538556494], [-0.0408745915536299, 7.775085472747669, 6.15985091085551], [0.0, 0.0, 6.24227653]], "pbc": [true, true, true], "a": 4.21773537, "b": 9.91954576, "c": 6.24227653, "alpha": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.979552249499347,0.0,-1.3973029538556494],[-0.0408745915536299,7.775085472747669,6.15985091085551],[0.0,0.0,6.24227653]],"pbc":[true,true,true],"a":4.21773537,"b":9.91954576,"c":6.24227653,"alpha":51.61218147000001,"beta":109.... | 0.018305 | 0.031099 | [
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-0.0... | 6 | 6 | 0.418779 | 0.045116 | 0.419756 | 0.047262 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_755712_Mo4O12 | Mo4 O12 | Mo8 O24 | Cc | 9 | 0.001969 | 2025-11-18 17:06:23 | 1,064 | 2.542444 | 2.52533 | 2.614199 | 0.017114 | 0.08887 | 0.071755 | 0.08887 | -131.552201 | 0.014868 | 0.017027 | 0.01838 | -111.934883 | 0.028921 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9481612221091185, 0.0026689023296248, -1.453275446052115], [0.406394011198391, 5.561168340820795, -0.0814050910395846], [0.0196894732976439, -0.0259007377201869, 9.206636985397408]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9481612221091185, 0.0026689023296247584, -1.453275446052115], [0.40639401119839097, 5.561168340820795, -0.08140509103958457], [0.019689473297643936, -0.025900737720186938, 9.206636985397408]], "pbc": [true, true, true... | 0.016758 | 0.01838 | [
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cd-251109-4d423178b79149f49cbe8123a8fddf93 | Hf8 N6 | Hf12 N9 | R-3m | 166 | -0.000672 | 2025-11-18 18:15:44 | 1,064 | 5.037586 | 4.16766 | 4.229861 | 0.869926 | 0.062201 | 0.807725 | 0.869926 | -151.813091 | 3.631759 | 4.699339 | 4.385901 | -151.250824 | 0.005216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2180886339490917, 0.0, 0.0011515989811908], [-0.0006976124888492, 5.492927795077746, -0.978486389044023], [0.0, 0.0, 10.53921487]], "pbc": [true, true, true], "a": 3.2180888399999996, "b": 5.579398880000001, "c": 10.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2180886339490917,0.0,0.001151598981190848],[-0.0006976124888491899,5.492927795077746,-0.978486389044023],[0.0,0.0,10.53921487]],"pbc":[true,true,true],"a":3.2180888399999996,"b":5.579398880000001,"c":10.53921487,"alpha":100.1... | 4.239 | 4.699339 | [
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0.1362600... | 6 | 6 | 1.394038 | 4.912973 | 1.415835 | 4.962791 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_612650_Pb2S2 | Pb2 S2 | Pb4 S4 | Fm-3m | 225 | 0.000243 | 2025-11-18 18:27:31 | 1,064 | 4.300934 | 4.300166 | 4.188487 | 0.000768 | 0.111679 | 0.112447 | 0.112447 | -17.613592 | 0.231159 | 0.231142 | 0.106423 | -17.821247 | 0.000252 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2538237181316605, 6.95881906936e-05, -0.0087310306982554], [-0.0001814716999428, 4.251658808955229, -0.1213317509226541], [0.0117244260983374, 0.1585695302693176, 6.025917298344757]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.249964173998967, 5.115031231176416e-05, -0.008895633514056929], [-0.00020717440960947665, 4.248959251767264, -0.12726496006292992], [0.01146442272076419, 0.14984202413419512, 6.018294110749757]], "pbc": [true, true, t... | 0.189575 | 0.231159 | [
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0... | 6 | 6 | 0.057165 | -0.007095 | 0.056691 | -0.006119 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3663954_Pb1F4 | Pb1 F4 | Pb3 F12 | R3m | 160 | 0.006448 | 2025-11-18 19:03:53 | 1,064 | 2.111136 | 2.1398 | 2.092257 | 0.028664 | 0.047543 | 0.018879 | 0.047543 | -19.955884 | 0.250387 | 0.318815 | 0.20552 | -20.365921 | 0.007095 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.168453839270298, -0.0130294451598483, -0.6791194346456662], [-0.8287455129552135, 4.085319815911774, -0.6971272769066487], [-0.0185135728010536, -0.0069887385046369, 4.224519817750667]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.168453839270298, -0.013029445159848344, -0.6791194346456662], [-0.8287455129552135, 4.085319815911774, -0.6971272769066487], [-0.018513572801053563, -0.006988738504636947, 4.224519817750667]], "pbc": [true, true, true... | 0.25824 | 0.318815 | [
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cd-251109-0e1be4bb4bd14d069ac5b09a2b28050c | K4 Nb4 N8 | K4 Nb4 N8 | I-42d | 122 | 0.000186 | 2025-11-18 18:21:45 | 1,064 | 2.718575 | 2.718336 | 2.762303 | 0.000239 | 0.043967 | 0.043728 | 0.043967 | -125.289203 | 0.023487 | 0.02347 | 0.022807 | -123.501389 | 0.012246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.872316354429027, 0.0, -0.0068759631125006], [-0.0004562646510969, 5.870888354891709, -0.0004517259000301], [0.0, 0.0, 8.80339171]], "pbc": [true, true, true], "a": 5.872320380000001, "b": 5.87088839, "c": 8.80339171, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.872316354429027,0.0,-0.006875963112500604],[-0.0004562646510969259,5.870888354891709,-0.0004517259000301203],[0.0,0.0,8.80339171]],"pbc":[true,true,true],"a":5.872320380000001,"b":5.87088839,"c":8.80339171,"alpha":90.00440853... | 0.023255 | 0.023487 | [
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... | 6 | 6 | 0.302759 | 0.189233 | 0.28772 | 0.119301 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_865059_Pb2F6 | Pb2 F6 | Pb2 F6 | P312 | 149 | 0.001598 | 2025-11-18 19:13:48 | 1,064 | 1.860697 | 1.86059 | 1.94342 | 0.000107 | 0.08283 | 0.082723 | 0.08283 | -35.22553 | 0.01392 | 0.01392 | 0.016775 | -35.69099 | 0.003899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.823591371763325, -0.0079181975862553, 0.0024120762228135], [-2.903780360935932, 5.045544134058534, -0.0014911270363296], [-0.0013522171877046, -0.000226845038276, 5.445886185996496]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.823591371763325, -0.007918197586255275, 0.002412076222813489], [-2.903780360935932, 5.045544134058534, -0.0014911270363296015], [-0.0013522171877046203, -0.00022684503827598821, 5.445886185996496]], "pbc": [true, true... | 0.014871 | 0.016775 | [
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-0.14... | 6 | 6 | 0.055722 | 0.179587 | 0.053849 | 0.172384 | mattergen | mattergen_base |
mtgn_3295573_Pb2Cl8 | Pb2 Cl8 | Pb2 Cl8 | C2/m | 12 | 0.001203 | 2025-11-18 20:21:10 | 1,064 | 1.923414 | 2.203511 | 1.88582 | 0.280097 | 0.317691 | 0.037594 | 0.317691 | -28.708403 | 0.004549 | 0.007806 | 0.004242 | -28.970215 | 0.008261 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.421399252528433, 0.0107603400981784, 0.9242100806354885], [2.969738388110936, 9.444081604212613, -3.3007690543593826], [0.2767058118559251, -4.2385435438838375, 9.777832325692788]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.389449909801694, 0.010896515684196025, 0.9175761570997395], [2.974427611982089, 9.482822994404522, -3.4012309407924257], [0.2300282165164101, -4.294943220887932, 9.921418746862596]], "pbc": [true, true, true], "a": 4.... | 0.005532 | 0.007806 | [
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-0.... | 6 | 6 | 0.172009 | -0.017098 | 0.169708 | -0.017713 | mattergen | mattergen_base |
cd-251112-220fd5aefc4f455ab5a7fd474736f08b | Na1 Mo2 N3 | Na1 Mo2 N3 | P3m1 | 156 | -0.006727 | 2025-11-18 19:24:28 | 1,064 | 4.584298 | 4.615205 | 1.976938 | 0.030907 | 2.638267 | 2.60736 | 2.638267 | -50.783395 | 1.379742 | 1.375833 | 0.470197 | -50.45491 | 0.005994 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9411622657350187, 0.0, 0.0049433543336564], [-1.4704125138937982, 2.5482393885626946, -0.0026273302225821], [0.0, 0.0, 8.68038242]], "pbc": [true, true, true], "a": 2.94116642, "b": 2.9420475600000002, "c": 8.68038242... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9411622657350187,0.0,0.004943354333656432],[-1.4704125138937982,2.5482393885626946,-0.002627330222582086],[0.0,0.0,8.68038242]],"pbc":[true,true,true],"a":2.94116642,"b":2.9420475600000002,"c":8.68038242,"alpha":90.05116673,"... | 1.075257 | 1.379742 | [
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0.11016... | 6 | 6 | 2.760061 | 0.67484 | 2.735127 | 0.683996 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251112-5ff8cfb7b42b43e8b807fb66f0bf690f | Ta2 Te8 W2 | Ta1 Te4 W1 | Pm | 6 | 0.000539 | 2025-11-18 20:32:18 | 1,064 | 3.41711 | 3.499878 | 3.51751 | 0.082768 | 0.017632 | 0.1004 | 0.1004 | -77.263808 | 2.340457 | 0.898803 | 0.971739 | -77.471146 | 0.007526 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.518986058530906, 0.0, 0.0132331290631963], [-0.0319335167690488, 10.053369877638628, -1.4354192950064357], [0.0, 0.0, 9.69263827]], "pbc": [true, true, true], "a": 3.51901094, "b": 10.1553776, "c": 9.69263827, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.518986058530906,0.0,0.013233129063196314],[-0.03193351676904877,10.053369877638628,-1.4354192950064357],[0.0,0.0,9.69263827]],"pbc":[true,true,true],"a":3.51901094,"b":10.1553776,"c":9.69263827,"alpha":98.12572552,"beta":89.7... | 1.403666 | 2.340457 | [
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0.1649... | 6 | 6 | 1.015383 | 1.57375 | 1.028289 | 1.585704 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251112-e863f43826a04af28fad22c5bcda7cf4 | Rb4 Mo4 N8 | Rb4 Mo4 N8 | I-42d | 122 | 0.0004 | 2025-11-18 20:08:16 | 1,064 | 2.439794 | 2.441889 | 1.71604 | 0.002096 | 0.725849 | 0.723754 | 0.725849 | -120.027407 | 1.940308 | 1.943045 | 2.323401 | -120.214783 | 0.006429 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.008834057731049, 0.0, 0.0064318005003762], [0.0003215255952925, 6.009996560602859, -0.0032166395056807], [0.0, 0.0, 8.71784704]], "pbc": [true, true, true], "a": 6.0088375, "b": 6.009997430000001, "c": 8.71784704, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.008834057731049,0.0,0.006431800500376167],[0.00032152559529246937,6.009996560602859,-0.0032166395056807],[0.0,0.0,8.71784704]],"pbc":[true,true,true],"a":6.0088375,"b":6.009997430000001,"c":8.71784704,"alpha":90.03066555,"bet... | 2.068918 | 2.323401 | [
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0.07398... | 6 | 6 | 0.616851 | 1.17872 | 0.602576 | 1.208977 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251112-e3ca4ddf16e84cfc891fe79762172e28 | Nb6 As6 | Nb1 As1 | P-6m2 | 187 | 0.000009 | 2025-11-18 19:59:06 | 1,064 | 4.816678 | 4.814954 | 5.042105 | 0.001724 | 0.227151 | 0.225427 | 0.227151 | -97.40718 | 3.08582 | 5.335399 | 1.757163 | -96.488464 | 0.000234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.8710843999444995, 0.0, 2.76170782556e-05], [-1.840240551055698, 3.0425777700309165, 4.428640351e-06], [0.0, 0.0, 10.17800977]], "pbc": [true, true, true], "a": 6.871084400000001, "b": 3.55580719, "c": 10.17800977, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.8710843999444995,0.0,0.000027617078255631464],[-1.840240551055698,3.0425777700309165,4.428640350996737e-6],[0.0,0.0,10.17800977]],"pbc":[true,true,true],"a":6.871084400000001,"b":3.55580719,"c":10.17800977,"alpha":89.99992864... | 3.392794 | 5.335399 | [
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0.103062853... | 6 | 6 | 0.269881 | 3.146424 | 0.269888 | 3.146418 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_604330_Pb2Cl6 | Pb2 Cl6 | Pb4 Cl12 | C2/m | 12 | 0.000903 | 2025-11-18 20:25:14 | 1,064 | 1.930032 | 2.025206 | 2.077561 | 0.095174 | 0.052354 | 0.147528 | 0.147528 | -25.193137 | 0.004948 | 0.007752 | 0.007605 | -25.367731 | 0.006321 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417373763741338, -0.001371663202824, -0.0024774451757557], [-2.1620996619697395, 8.517300769984, -3.521190371206348], [-0.0011333779607198, -0.0168050562055156, 7.8298261233036905]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417373763741338, -0.0013716632028239718, -0.0024774451757557233], [-2.1620996619697395, 8.517300769984, -3.521190371206348], [-0.00113337796071976, -0.016805056205515593, 7.8298261233036905]], "pbc": [true, true, true... | 0.006768 | 0.007752 | [
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-0.05... | 6 | 6 | 0.108608 | -0.051882 | 0.10544 | -0.051418 | mattergen | mattergen_base |
cd-251112-32f0172ca3d2460d97b31f815d699f7c | Ta1 Nb5 N6 | Ta1 Nb5 N6 | Pmm2 | 25 | -0.000104 | 2025-11-18 19:57:28 | 1,064 | 4.393312 | 4.36349 | 2.891249 | 0.029823 | 1.472241 | 1.502064 | 1.502064 | -126.963479 | 2.277848 | 2.214936 | 1.479534 | -125.254784 | 0.002679 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.973240716595339, 0.0, -0.0001422875726341], [0.0001222037451422, 5.150126799928808, -0.0002979967816547], [0.0, 0.0, 8.69279727]], "pbc": [true, true, true], "a": 2.97324072, "b": 5.15012681, "c": 8.69279727, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.973240716595339,0.0,-0.00014228757263405557],[0.0001222037451422149,5.150126799928808,-0.000297996781654741],[0.0,0.0,8.69279727]],"pbc":[true,true,true],"a":2.97324072,"b":5.15012681,"c":8.69279727,"alpha":90.00331524999999,... | 1.990773 | 2.277848 | [
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0.1156392947... | 6 | 6 | 1.098661 | 1.683861 | 1.100724 | 1.684842 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251112-797d9767252f40f99d31f35e53f65488 | Ta1 Mo7 W2 | Ta1 Mo7 W2 | Pm | 6 | 0.000029 | 2025-11-18 20:17:38 | 1,064 | 3.885967 | 5.032065 | 4.971416 | 1.146098 | 0.060648 | 1.08545 | 1.146098 | -115.13469 | 4.239627 | 3.091743 | 3.064308 | -114.314499 | 0.002023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1856843464836104, 0.0, -0.0001496803687982], [-0.0001372095887116, 7.1256525282834895, 7.50735950582e-05], [0.0, 0.0, 7.12568869]], "pbc": [true, true, true], "a": 3.18568435, "b": 7.12565253, "c": 7.12568869, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1856843464836104,0.0,-0.00014968036879824036],[-0.00013720958871164845,7.1256525282834895,0.00007507359505818439],[0.0,0.0,7.12568869]],"pbc":[true,true,true],"a":3.18568435,"b":7.12565253,"c":7.12568869,"alpha":89.99939635,"... | 3.465226 | 4.239627 | [
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0.422761941882... | 6 | 6 | 0.884875 | 2.359664 | 0.884747 | 2.359619 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251112-60c5eea8b3ef45a8abb37cb6a2073655 | Sb2 Se2 S1 | Sb2 Se2 S1 | P-3m1 | 164 | -0.000073 | 2025-11-18 20:14:48 | 1,064 | 5.458022 | 5.474604 | 4.259788 | 0.016583 | 1.214816 | 1.198234 | 1.214816 | -20.68293 | 0.513419 | 0.528951 | 1.063527 | -20.674454 | 0.00226 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.031606423693196, 0.0, -0.0248324503053851], [2.0165994617556495, 3.4917240894695465, -0.0083449219957781], [0.0, 0.0, 9.86593028]], "pbc": [true, true, true], "a": 4.031682900000001, "b": 4.032230169999999, "c": 9.865... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.031606423693196,0.0,-0.024832450305385115],[2.0165994617556495,3.4917240894695465,-0.008344921995778133],[0.0,0.0,9.86593028]],"pbc":[true,true,true],"a":4.031682900000001,"b":4.032230169999999,"c":9.86593028,"alpha":90.11857... | 0.701966 | 1.063527 | [
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0.03140... | 6 | 6 | 1.296219 | 0.886259 | 1.287552 | 0.883429 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251113-1eb820e86e5442debf6471ee73cff467 | Li1 W1 N2 | Li1 W1 N2 | P-6m2 | 187 | 0.004024 | 2025-11-18 20:03:52 | 1,064 | 3.361483 | 3.360422 | 1.723219 | 0.001061 | 1.637203 | 1.638263 | 1.638263 | -33.811881 | 0.445384 | 0.444676 | 1.01911 | -34.110832 | 0.000768 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9141935964634214, 0.0, 0.0056739175500051], [-1.4570870488167231, 2.5239198005022305, -0.0403335366784462], [0.0, 0.0, 5.39662257]], "pbc": [true, true, true], "a": 2.91419912, "b": 2.91460128, "c": 5.39662257, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9141935964634214,0.0,0.0056739175500051],[-1.4570870488167231,2.5239198005022305,-0.040333536678446205],[0.0,0.0,5.39662257]],"pbc":[true,true,true],"a":2.91419912,"b":2.91460128,"c":5.39662257,"alpha":90.79290955,"beta":89.8... | 0.63639 | 1.01911 | [
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0.1028275... | 6 | 6 | 1.382627 | 0.79078 | 1.382562 | 0.790815 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_1394851_Pd2I8 | Pd2 I8 | Pd2 I8 | C2/m | 12 | 0.002111 | 2025-11-18 20:51:50 | 1,064 | 2.9301 | 4.319974 | 3.685256 | 1.389874 | 0.634718 | 0.755156 | 1.389874 | -23.541546 | 0.462476 | 0.685618 | 0.576378 | -23.789661 | 0.006053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.626106766707852, 0.0127822619260526, -1.8986138653059401], [-2.4573201094393218, 7.230758618658328, -1.6303431893981775], [-0.0058218141668027, -0.0560219270789827, 8.063904775408561]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.626106766707852, 0.01278226192605258, -1.8986138653059401], [-2.4573201094393218, 7.230758618658328, -1.6303431893981775], [-0.005821814166802703, -0.056021927078982715, 8.063904775408561]], "pbc": [true, true, true],... | 0.574824 | 0.685618 | [
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0.103533... | 6 | 6 | 0.266731 | 0.048431 | 0.263858 | 0.046621 | mattergen | mattergen_base |
cd-251112-781bb6e4e05840ce9d8ae9d4ee1358a3 | Ba2 Au3 S4 | Ba2 Au3 S4 | P-1 | 2 | -0.001192 | 2025-11-18 20:37:58 | 1,064 | 2.073483 | 2.202478 | 2.413372 | 0.128994 | 0.210894 | 0.339888 | 0.339888 | -38.274535 | 0.187173 | 0.277324 | 0.26695 | -38.859821 | 0.024894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.021069475467104, 0.0, 1.7680982578579707], [-0.8030890076735727, 5.266655221014668, 0.2546728317836606], [0.0, 0.0, 8.49348467]], "pbc": [true, true, true], "a": 6.2753047, "b": 5.33361673, "c": 8.49348467, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.021069475467104,0.0,1.7680982578579707],[-0.8030890076735727,5.266655221014668,0.25467283178366057],[0.0,0.0,8.49348467]],"pbc":[true,true,true],"a":6.2753047,"b":5.33361673,"c":8.49348467,"alpha":87.26316503,"beta":73.635025... | 0.243816 | 0.277324 | [
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0.0696... | 6 | 6 | 0.120905 | 0.074103 | 0.12379 | 0.073519 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251112-78dfeac600da46cc91ea7f90b3e55740 | Rb4 Nb3 W1 N8 | Rb4 Nb3 W1 N8 | P-4 | 81 | null | 2025-11-18 20:55:00 | 1,064 | 2.400183 | 2.399714 | 2.838352 | 0.000469 | 0.438638 | 0.438169 | 0.438638 | -125.64314 | 0.402094 | 0.402402 | 0.410907 | -124.842407 | 0.01557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.0590778438711075, 0.0, 0.0055108680245338], [0.001398385424069, 6.058634985198465, 0.00063638120138], [0.0, 0.0, 8.8132631]], "pbc": [true, true, true], "a": 6.059080350000001, "b": 6.05863518, "c": 8.8132631, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.0590778438711075,0.0,0.0055108680245338215],[0.0013983854240689686,6.058634985198465,0.0006363812013799628],[0.0,0.0,8.8132631]],"pbc":[true,true,true],"a":6.059080350000001,"b":6.05863518,"c":8.8132631,"alpha":89.99398182,"b... | 0.405135 | 0.410907 | [
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0.00883... | 6 | 6 | 0.507534 | 0.624795 | 0.493979 | 0.594534 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251112-0caeebd75fe840d98d4a2214053075fe | Sb1 Se1 Br1 | Sb1 Se1 Br1 | P3m1 | 156 | 0.004074 | 2025-11-18 20:58:25 | 1,064 | 3.571564 | 3.569049 | 3.07464 | 0.002515 | 0.494408 | 0.496923 | 0.496923 | -10.597731 | 0.064566 | 0.064093 | 0.08375 | -10.574442 | 0.000615 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.07671659249772, 0.0, 0.0397224051889422], [-2.0294998978936816, 3.5352122122289993, -0.0540003963002705], [0.0, 0.0, 7.14852271]], "pbc": [true, true, true], "a": 4.07691011, "b": 4.076703479999999, "c": 7.14852271, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.07671659249772,0.0,0.039722405188942225],[-2.0294998978936816,3.5352122122289993,-0.054000396300270544],[0.0,0.0,7.14852271]],"pbc":[true,true,true],"a":4.07691011,"b":4.076703479999999,"c":7.14852271,"alpha":90.7589674600000... | 0.070803 | 0.08375 | [
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0.029489... | 6 | 6 | 0.470395 | 0.307139 | 0.471887 | 0.308117 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251112-22e38db07a5c451b830f194ea421829f | Na1 Hf2 Se4 | Na1 Hf2 Se4 | P2/m | 10 | 0.001034 | 2025-11-18 20:39:16 | 1,064 | 3.26533 | 2.700439 | 2.832926 | 0.564891 | 0.132487 | 0.432404 | 0.564891 | -44.606014 | 0.080497 | 0.040882 | 0.126371 | -44.416168 | 0.002673 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7840390647217235, 0.0, -0.0024222648846986], [0.0560544096433596, 7.313301396524225, -2.1703141507197836], [0.0, 0.0, 6.50857931]], "pbc": [true, true, true], "a": 3.78403984, "b": 7.62874714, "c": 6.50857931, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7840390647217235,0.0,-0.002422264884698639],[0.05605440964335957,7.313301396524225,-2.1703141507197836],[0.0,0.0,6.50857931]],"pbc":[true,true,true],"a":3.78403984,"b":7.62874714,"c":6.50857931,"alpha":106.5284589,"beta":90.0... | 0.082584 | 0.126371 | [
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0.0557355... | 6 | 6 | 0.239978 | 0.983573 | 0.241285 | 0.987461 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3239505_Pd2I6 | Pd2 I6 | Pd2 I6 | P-1 | 2 | 0.000297 | 2025-11-18 20:44:54 | 1,064 | 3.170718 | 3.066938 | 3.156321 | 0.103779 | 0.089383 | 0.014397 | 0.103779 | -20.791574 | 0.376366 | 0.496701 | 0.476092 | -20.892349 | 0.030203 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.72131934354706, 0.7957029947407006, -0.8341410452455266], [1.793588624197368, 9.086614963002939, -0.8058323146000209], [-2.284147077482083, -0.6094284950586266, 11.45251264681453]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.72131934354706, 0.7957029947407006, -0.8341410452455266], [1.793588624197368, 9.086614963002939, -0.8058323146000209], [-2.284147077482083, -0.6094284950586266, 11.45251264681453]], "pbc": [true, true, true], "a": 3.8... | 0.44972 | 0.496701 | [
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0.1002... | 6 | 6 | 0.265702 | 0.065939 | 0.262287 | 0.060296 | mattergen | mattergen_base |
cd-251112-8d0d22be05ea4c73833d068a1011d90f | La8 N7 O1 | La8 N7 O1 | Pmmm | 47 | -0.000121 | 2025-11-18 21:10:40 | 1,064 | 2.928553 | 3.073719 | 2.7338 | 0.145166 | 0.339919 | 0.194753 | 0.339919 | -127.186605 | 0.321592 | 0.221247 | 0.63013 | -127.446083 | 0.004672 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.743940817127483, 0.0, -0.000919334575335], [-3.82956511074e-05, 5.2824761188192735, -0.0001049178879435], [0.0, 0.0, 14.99425878]], "pbc": [true, true, true], "a": 3.74394093, "b": 5.28247612, "c": 14.99425878, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.743940817127483,0.0,-0.0009193345753349743],[-0.000038295651107385874,5.2824761188192735,-0.00010491788794354253],[0.0,0.0,14.99425878]],"pbc":[true,true,true],"a":3.74394093,"b":5.28247612,"c":14.99425878,"alpha":90.00113798... | 0.39099 | 0.63013 | [
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0.02560261... | [
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0.025481559... | 6 | 6 | 0.263446 | 0.884088 | 0.26259 | 0.881964 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251113-12363ce3d34549259538c0fb2a79ec47 | Ta1 Te8 W3 | Ta1 Te8 W3 | Pm | 6 | 0.000105 | 2025-11-18 21:21:19 | 1,064 | 3.839937 | 4.326954 | 3.551637 | 0.487017 | 0.775316 | 0.288299 | 0.775316 | -77.810741 | 2.227042 | 1.37442 | 0.610761 | -77.726479 | 0.006973 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5146940466908307, 0.0, 0.0089883848786239], [0.0011269981882359, 6.437544139628066, -0.0799933161864115], [0.0, 0.0, 14.61616319]], "pbc": [true, true, true], "a": 3.5147055400000005, "b": 6.438041219999999, "c": 14.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5146940466908307,0.0,0.00898838487862394],[0.0011269981882358908,6.437544139628066,-0.07999331618641149],[0.0,0.0,14.61616319]],"pbc":[true,true,true],"a":3.5147055400000005,"b":6.438041219999999,"c":14.61616319,"alpha":90.71... | 1.404074 | 2.227042 | [
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0.18297708613... | [
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0.1833386... | 6 | 6 | 0.443128 | 1.089335 | 0.447497 | 1.093051 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251113-aec4776aa93b4f1fbb3526c52340da63 | Ca1 Mo1 N2 | Ca1 Mo1 N2 | P-6m2 | 187 | -0.010524 | 2025-11-18 21:13:52 | 1,064 | 4.44009 | 4.438558 | 3.265983 | 0.001531 | 1.172575 | 1.174107 | 1.174107 | -33.002953 | 0.107689 | 0.107242 | 0.021096 | -32.850765 | 0.003105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.026661919021287, 0.0, 7.69705655004e-05], [-1.513414634239009, 2.620941852936738, -6.80951422429e-05], [0.0, 0.0, 5.76951525]], "pbc": [true, true, true], "a": 3.02666192, "b": 3.02650955, "c": 5.76951525, "alpha": 90... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.026661919021287,0.0,0.00007697056550042051],[-1.513414634239009,2.620941852936738,-0.00006809514224286586],[0.0,0.0,5.76951525]],"pbc":[true,true,true],"a":3.02666192,"b":3.02650955,"c":5.76951525,"alpha":90.00128913,"beta":8... | 0.078676 | 0.107689 | [
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0.143038... | 6 | 6 | 1.045794 | 0.183905 | 1.038188 | 0.180332 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3135707_Pd4O4 | Pd4 O4 | Pd4 O4 | P4/mbm | 127 | 0.011889 | 2025-11-18 21:12:09 | 1,064 | 4.859322 | 4.122373 | 4.119874 | 0.736949 | 0.002499 | 0.739448 | 0.739448 | -43.673095 | 2.494957 | 3.15396 | 3.156274 | -43.360493 | 0.003503 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1604498735170137, -0.0024177228207572, 0.0020803395030166], [0.0057333939248706, 5.6376274773015345, 0.0119634283626289], [-0.0036542774061407, -0.0117712323689759, 5.636521377989202]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1604498735170137, -0.002417722820757204, 0.002080339503016609], [0.0057333939248705645, 5.6376274773015345, 0.011963428362628897], [-0.0036542774061407287, -0.011771232368975868, 5.636521377989202]], "pbc": [true, tru... | 2.935063 | 3.156274 | [
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0.0880614... | [
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0.08... | 6 | 6 | 1.374063 | 0.197454 | 1.378922 | 0.19386 | mattergen | mattergen_base |
cd-251112-96dd0097c72b4729bf62e933ea73c8cb | Ca1 Hf1 N2 | Ca3 Hf3 N6 | R-3m | 166 | 0.000014 | 2025-11-18 21:11:36 | 1,064 | 3.912732 | 3.964103 | 3.918431 | 0.051371 | 0.045671 | 0.005699 | 0.051371 | -34.983213 | 0.486284 | 0.489808 | 0.507844 | -34.99773 | 0.00156 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8783713157362096, 0.0, 1.602723738029073], [-1.8853434346674025, 2.701610765687478, -3.01838492257e-05], [0.0, 0.0, 6.77769098]], "pbc": [true, true, true], "a": 3.2945022099999997, "b": 3.2944226500000005, "c": 6.777... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.8783713157362096,0.0,1.602723738029073],[-1.8853434346674025,2.701610765687478,-0.00003018384922570831],[0.0,0.0,6.77769098]],"pbc":[true,true,true],"a":3.2945022099999997,"b":3.2944226500000005,"c":6.77769098,"alpha":90.0005... | 0.494645 | 0.507844 | [
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0.0964501... | [
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0.0964... | 6 | 6 | 0.188117 | 1.065161 | 0.187634 | 1.063416 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3537742_Pd2F14 | Pd2 F14 | Pd1 F7 | P-1 | 2 | 0.002902 | 2025-11-18 21:22:13 | 1,064 | 0.880762 | 2.871503 | 0.596506 | 1.990741 | 2.274996 | 0.284256 | 2.274996 | -46.73546 | 1.508125 | 0.663799 | 2.348089 | -47.561161 | 0.020861 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.504590350007553, -0.0560555965014877, -1.9195607268870047], [-2.5523348689899694, 6.496490843249636, -0.5645716472875747], [-0.4918065356098494, -0.0865409527741526, 8.207323338734307]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.504590350007553, -0.05605559650148767, -1.9195607268870047], [-2.5523348689899694, 6.496490843249636, -0.5645716472875747], [-0.4918065356098494, -0.08654095277415264, 8.207323338734307]], "pbc": [true, true, true], "... | 1.506671 | 2.348089 | [
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-0.18543064... | 6 | 6 | 0.421908 | 1.732316 | 0.419988 | 1.671143 | mattergen | mattergen_base |
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