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cd-251029-f02813106dd540cd97f3df18053ac786 | K4 Te4 O10 | K8 Te8 O20 | C2 | 5 | 0.001911 | 2025-11-20 11:16:16 | 1,064 | 2.20622 | 2.069964 | 2.085272 | 0.136256 | 0.015308 | 0.120948 | 0.136256 | -90.769045 | 0.010266 | 0.007053 | 0.007673 | -90.961891 | 0.016988 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.628858701845854, 0.0, -0.2041252334933729], [0.2642057570422443, 7.739819472007431, -0.9307341800081347], [0.0, 0.0, 7.80172284]], "pbc": [true, true, true], "a": 5.63255869, "b": 7.80005617, "c": 7.80172284, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.628858701845854,0.0,-0.20412523349337294],[0.2642057570422443,7.739819472007431,-0.9307341800081347],[0.0,0.0,7.80172284]],"pbc":[true,true,true],"a":5.63255869,"b":7.80005617,"c":7.80172284,"alpha":96.85309237,"beta":92.0768... | 0.008331 | 0.010266 | [
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cd-251023-56356daa9ba64de48cdc7c5124de8b16 | Hf1 Mg1 Nb2 O8 | Hf1 Mg1 Nb2 O8 | P2 | 3 | null | 2025-11-20 11:17:08 | 1,064 | 2.386263 | 2.391641 | 2.2103 | 0.005377 | 0.181341 | 0.175963 | 0.181341 | -106.840747 | 0.00725 | 0.006711 | 0.005158 | -105.462509 | 0.008611 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.824441367868521, 0.0, -0.0005568059652996], [0.0130678912136428, 5.132786529513301, -0.0070599463423369], [0.0, 0.0, 5.80881871]], "pbc": [true, true, true], "a": 4.824441400000001, "b": 5.132808020000001, "c": 5.8088... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.824441367868521,0.0,-0.0005568059652996006],[0.013067891213642786,5.132786529513301,-0.0070599463423368595],[0.0,0.0,5.80881871]],"pbc":[true,true,true],"a":4.824441400000001,"b":5.132808020000001,"c":5.80881871,"alpha":90.07... | 0.006373 | 0.00725 | [
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cd-251023-e9e57b0ff8c14572a01734158c53f272 | Ba2 Ta2 N2 O4 | Ba4 Ta4 N4 O8 | Cm | 8 | -0.000479 | 2025-11-20 11:15:42 | 1,064 | 2.870565 | 2.753316 | 2.754081 | 0.117248 | 0.000765 | 0.116484 | 0.117248 | -87.267258 | 0.027225 | 0.033923 | 0.032588 | -87.293709 | 0.005151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.171836395253476, 0.0, -0.007650411682281], [-0.0095130565663083, 5.872070995624571, 0.1265967919248379], [0.0, 0.0, 5.87406679]], "pbc": [true, true, true], "a": 4.17184341, "b": 5.8734432000000005, "c": 5.87406679, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.171836395253476,0.0,-0.00765041168228098],[-0.009513056566308298,5.872070995624571,0.12659679192483794],[0.0,0.0,5.87406679]],"pbc":[true,true,true],"a":4.17184341,"b":5.8734432000000005,"c":5.87406679,"alpha":88.7649453,"bet... | 0.031245 | 0.033923 | [
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cd-251023-386be283ec1d466fbdac8f035ee49e78 | K1 Rb1 Nb1 F7 | K1 Rb1 Nb1 F7 | P1 | 1 | 0.003038 | 2025-11-20 11:13:54 | 1,064 | 1.535839 | 1.553062 | 1.557755 | 0.017223 | 0.004693 | 0.021916 | 0.021916 | -55.936215 | 0.001107 | 0.001223 | 0.00122 | -55.775604 | 0.018181 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.168236114415384, 0.0, 1.8505874627053545], [0.8886712677933928, 5.152693460686115, -2.5240972123706396], [0.0, 0.0, 6.93498986]], "pbc": [true, true, true], "a": 5.48956633, "b": 5.80612205, "c": 6.93498986, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.168236114415384,0.0,1.8505874627053545],[0.8886712677933928,5.152693460686115,-2.5240972123706396],[0.0,0.0,6.93498986]],"pbc":[true,true,true],"a":5.48956633,"b":5.80612205,"c":6.93498986,"alpha":115.76813403999999,"beta":70... | 0.001183 | 0.001223 | [
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cd-251023-57456d83544242aface0be74201825ff | K1 Rb2 Nb2 O5 F3 | K1 Rb2 Nb2 O5 F3 | Pm | 6 | -0.00157 | 2025-11-20 11:24:07 | 1,064 | 2.026435 | 1.897396 | 1.838861 | 0.129039 | 0.058535 | 0.187574 | 0.187574 | -89.329185 | 0.006242 | 0.003478 | 0.003344 | -88.233597 | 0.016287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.952907193737185, 0.0, 0.0047602678510634], [0.0013672213061857, 5.967216893090971, -1.7761448860750457], [0.0, 0.0, 9.80691162]], "pbc": [true, true, true], "a": 3.95291006, "b": 6.225943300000001, "c": 9.80691162, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.952907193737185,0.0,0.0047602678510633685],[0.0013672213061856617,5.967216893090971,-1.7761448860750457],[0.0,0.0,9.80691162]],"pbc":[true,true,true],"a":3.95291006,"b":6.225943300000001,"c":9.80691162,"alpha":106.57566097,"b... | 0.004355 | 0.006242 | [
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cd-251023-5419812fee004947aac788dd707568b4 | K1 Zn1 In1 P2 | K1 Zn1 In1 P2 | P3m1 | 156 | -0.000968 | 2025-11-20 12:36:38 | 1,064 | 3.574202 | 3.57101 | 3.080659 | 0.003192 | 0.490351 | 0.493543 | 0.493543 | -17.33322 | 0.568351 | 0.573773 | 0.041972 | -17.742027 | 0.012914 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.172801105371131, 0.0, 0.0032996841172946], [-2.092729774393494, 3.6141702583019284, -0.0048687016651256], [0.0, 0.0, 8.28603801]], "pbc": [true, true, true], "a": 4.17280241, "b": 4.17633431, "c": 8.28603801, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.172801105371131,0.0,0.0032996841172946087],[-2.092729774393494,3.6141702583019284,-0.004868701665125638],[0.0,0.0,8.28603801]],"pbc":[true,true,true],"a":4.17280241,"b":4.17633431,"c":8.28603801,"alpha":90.06679449,"beta":89.... | 0.394698 | 0.573773 | [
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cd-251029-a7ec410763cf47e6826ee1e37e4be7f3 | K3 W1 O1 F7 | K6 W2 O2 F14 | Cm | 8 | 0.003183 | 2025-11-20 12:34:27 | 1,064 | 1.594438 | 1.580644 | 1.534477 | 0.013794 | 0.046167 | 0.059961 | 0.059961 | -65.697211 | 0.011509 | 0.011641 | 0.010883 | -60.303925 | 0.005358 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.22405462894672, 0.0, 0.6024180129346989], [-0.3979717518254119, 6.204895251954569, -0.4962725401604918], [0.0, 0.0, 6.34349782]], "pbc": [true, true, true], "a": 6.25314029, "b": 6.23741878, "c": 6.34349782, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.22405462894672,0.0,0.6024180129346989],[-0.3979717518254119,6.204895251954569,-0.49627254016049177],[0.0,0.0,6.34349782]],"pbc":[true,true,true],"a":6.25314029,"b":6.23741878,"c":6.34349782,"alpha":94.56349155,"beta":84.47163... | 0.011344 | 0.011641 | [
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cd-251023-67501ba776f34eab9c72aea967166b51 | Ba2 Na2 P8 | Ba2 Na2 P8 | P2_1/m | 11 | 0.0014 | 2025-11-20 12:49:39 | 1,064 | 2.973271 | 2.8201 | 3.21811 | 0.153171 | 0.39801 | 0.244839 | 0.39801 | -55.565492 | 0.60716 | 0.712156 | 1.152229 | -56.04501 | 0.048669 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.134455824379183, 0.0, 0.0010414465156927], [-1.9593084919554211, 5.739474782640261, -0.000699128168138], [0.0, 0.0, 10.79801761]], "pbc": [true, true, true], "a": 5.134455929999999, "b": 6.06468969, "c": 10.79801761, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.134455824379183,0.0,0.0010414465156927404],[-1.9593084919554211,5.739474782640261,-0.0006991281681380251],[0.0,0.0,10.79801761]],"pbc":[true,true,true],"a":5.134455929999999,"b":6.06468969,"c":10.79801761,"alpha":90.006604970... | 0.823848 | 1.152229 | [
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cd-251023-e1a4885bb7ad471c8bec1fbd8e39186b | Na8 Sn2 | Na8 Sn2 | P2_1/m | 11 | 0.000934 | 2025-11-20 11:55:30 | 1,064 | 4.408687 | 4.538498 | 4.023872 | 0.129812 | 0.514626 | 0.384814 | 0.514626 | -19.47597 | 2.499044 | 3.747021 | 3.198163 | -19.860966 | 0.075848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.598598830796788, 0.0, -0.0098638127207805], [0.0247403647755166, 5.788305329879446, -1.7326905976637557], [0.0, 0.0, 9.26198611]], "pbc": [true, true, true], "a": 5.59860752, "b": 6.042127720000001, "c": 9.26198611, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.598598830796788,0.0,-0.009863812720780463],[0.02474036477551662,5.788305329879446,-1.7326905976637557],[0.0,0.0,9.26198611]],"pbc":[true,true,true],"a":5.59860752,"b":6.042127720000001,"c":9.26198611,"alpha":106.6645764500000... | 3.148076 | 3.747021 | [
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-0.... | 6 | 6 | 1.093369 | 3.03389 | 1.087652 | 3.019807 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251030-a94506b6b2d04703a9fec28917ca08f7 | Na2 Nb2 W2 O12 | Na4 Nb4 W4 O24 | C2 | 5 | -0.00014 | 2025-11-20 12:21:24 | 1,064 | 2.503608 | 2.503688 | 2.451863 | 0.00008 | 0.051825 | 0.051745 | 0.051825 | -150.939711 | 0.012422 | 0.012422 | 0.011501 | -136.930054 | 0.03295 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.539578228430438, 0.0, 0.0004888481973793], [-0.0033457185506163, 5.539767160939658, 0.0010459640150373], [0.0, 0.0, 8.01575488]], "pbc": [true, true, true], "a": 5.539578250000001, "b": 5.539768269999999, "c": 8.01575... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.539578228430438,0.0,0.0004888481973793134],[-0.0033457185506163374,5.539767160939658,0.0010459640150373242],[0.0,0.0,8.01575488]],"pbc":[true,true,true],"a":5.539578250000001,"b":5.539768269999999,"c":8.01575488,"alpha":89.98... | 0.012115 | 0.012422 | [
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cd-251023-5b0eb8b737a6441d9be1e42fbb4533eb | Ba3 Na3 Sb3 | Ba3 Na3 Sb3 | P-62m | 189 | 0.000003 | 2025-11-20 11:54:01 | 1,064 | 3.515412 | 3.519769 | 3.521035 | 0.004357 | 0.001266 | 0.005623 | 0.005623 | -29.723884 | 1.066077 | 0.466124 | 0.467533 | -29.822193 | 0.022077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.906115813640754, 0.0, -0.0007436464128256], [0.0023026236681108, 7.672561852858331, -4.424360823433951], [0.0, 0.0, 8.85883693]], "pbc": [true, true, true], "a": 4.90611587, "b": 8.85681542, "c": 8.85883693, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.906115813640754,0.0,-0.0007436464128256021],[0.0023026236681107913,7.672561852858331,-4.424360823433951],[0.0,0.0,8.85883693]],"pbc":[true,true,true],"a":4.90611587,"b":8.85681542,"c":8.85883693,"alpha":119.96977479,"beta":90... | 0.666578 | 1.066077 | [
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cd-251109-a3402f68fef94438bcd63de4c61ba639 | Hf4 Te2 N4 | Hf4 Te2 N4 | Immm | 71 | 0.000012 | 2025-11-20 12:43:56 | 1,064 | 2.814013 | 4.084003 | 3.006029 | 1.26999 | 1.077973 | 0.192017 | 1.26999 | -93.914525 | 0.050675 | 0.065414 | 0.03483 | -94.171471 | 0.003211 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4560247654657923, 0.0, 2.254272167170174], [-0.0007440289398672, 3.6975820964924644, 0.0011494132632491], [0.0, 0.0, 15.17241066]], "pbc": [true, true, true], "a": 4.12623923, "b": 3.69758235, "c": 15.17241066, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4560247654657923,0.0,2.254272167170174],[-0.0007440289398672089,3.6975820964924644,0.0011494132632490618],[0.0,0.0,15.17241066]],"pbc":[true,true,true],"a":4.12623923,"b":3.69758235,"c":15.17241066,"alpha":89.98218929999999,"... | 0.050306 | 0.065414 | [
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cd-251109-ad2dfff53cc74dbfb9f0ca33be2f3b14 | Rb2 Hf4 N6 | Rb2 Hf4 N6 | I4/mmm | 139 | null | 2025-11-20 12:32:34 | 1,064 | 2.776197 | 2.774124 | 2.693235 | 0.002073 | 0.080889 | 0.082962 | 0.082962 | -107.792553 | 0.027736 | 0.027594 | 0.010638 | -107.615814 | 0.001333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.168139821671142, 0.0, -0.000263498947306], [6.7598891271e-06, 4.159900787464154, 0.0001450932163896], [0.0, 0.0, 10.94711351]], "pbc": [true, true, true], "a": 4.168139830000001, "b": 4.15990079, "c": 10.94711351, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.168139821671142,0.0,-0.00026349894730595604],[6.759889127081514e-6,4.159900787464154,0.00014509321638964644],[0.0,0.0,10.94711351]],"pbc":[true,true,true],"a":4.168139830000001,"b":4.15990079,"c":10.94711351,"alpha":89.998001... | 0.021989 | 0.027736 | [
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cd-251101-d5c3f78f1c384a7dac657bd43d96f932 | Nb4 O8 F4 | Nb4 O8 F4 | Pnma | 62 | -0.000083 | 2025-11-20 11:51:31 | 1,064 | 2.268164 | 2.03498 | 2.384659 | 0.233184 | 0.349679 | 0.116495 | 0.349679 | -133.746052 | 0.012896 | 0.006585 | 0.009813 | -131.060104 | 0.006892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.685119112099438, 0.0, 0.0045087535421471], [-0.0001017799959958, 5.696385661176914, 0.0024984509288284], [0.0, 0.0, 7.92261642]], "pbc": [true, true, true], "a": 5.6851209, "b": 5.696386209999999, "c": 7.92261642, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.685119112099438,0.0,0.004508753542147077],[-0.00010177999599578592,5.696385661176914,0.0024984509288284293],[0.0,0.0,7.92261642]],"pbc":[true,true,true],"a":5.6851209,"b":5.696386209999999,"c":7.92261642,"alpha":89.97486991,"... | 0.009764 | 0.012896 | [
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cd-251023-a2b71860c5904bbba52775c4835643c2 | Cs1 Br1 Cl2 | Cs1 Br1 Cl2 | P4/mmm | 123 | -0.00105 | 2025-11-20 11:54:01 | 1,064 | 1.524599 | 1.524533 | 2.615173 | 0.000066 | 1.09064 | 1.090574 | 1.09064 | -10.452303 | 0.001049 | 0.001017 | 0.025065 | -10.568877 | 0.004114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.72973618484874, 0.0, -0.0249629427898428], [0.0061312829030137, 4.725266906950643, -0.0150525542513554], [0.0, 0.0, 8.23031405]], "pbc": [true, true, true], "a": 4.72980206, "b": 4.725294860000001, "c": 8.23031405, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.72973618484874,0.0,-0.02496294278984279],[0.006131282903013691,4.725266906950643,-0.015052554251355436],[0.0,0.0,8.23031405]],"pbc":[true,true,true],"a":4.72980206,"b":4.725294860000001,"c":8.23031405,"alpha":90.1825175600000... | 0.009044 | 0.025065 | [
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cd-251023-792054fcb95c4691ac732e6398eb89bf | Na2 Te4 As2 | Na2 Te4 As2 | P2_1/m | 11 | 0.000717 | 2025-11-20 11:54:30 | 1,064 | 6.966355 | 3.725719 | 5.016611 | 3.240636 | 1.290892 | 1.949744 | 3.240636 | -27.348164 | 2.163771 | 0.369298 | 0.666625 | -27.330469 | 0.019329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.256264844345345, 0.0, 0.0133146324485642], [-0.0058342406461409, 5.486019725966552, -3.2136201330894165], [0.0, 0.0, 10.6303824]], "pbc": [true, true, true], "a": 4.25628567, "b": 6.357971440000001, "c": 10.6303824, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.256264844345345,0.0,0.013314632448564193],[-0.005834240646140905,5.486019725966552,-3.2136201330894165],[0.0,0.0,10.6303824]],"pbc":[true,true,true],"a":4.25628567,"b":6.357971440000001,"c":10.6303824,"alpha":120.361056269999... | 1.066565 | 2.163771 | [
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cd-251023-146b55910201407e8b50ca1fe3a73516 | Na12 P4 | Na6 P2 | P6_3/m | 176 | -0.000865 | 2025-11-20 12:18:14 | 1,064 | 2.792452 | 3.160132 | 3.245942 | 0.367681 | 0.085809 | 0.45349 | 0.45349 | -42.217435 | 0.202206 | 1.254726 | 1.117827 | -43.006508 | 0.033698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.691154359851442, 0.0, 3.7333859199e-05], [0.000150687045676, 7.379730850378049, -0.0319490354765749], [0.0, 0.0, 12.86268776]], "pbc": [true, true, true], "a": 4.6911543600000005, "b": 7.37980001, "c": 12.86268776, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.691154359851442,0.0,0.000037333859199032054],[0.00015068704567598092,7.379730850378049,-0.03194903547657494],[0.0,0.0,12.86268776]],"pbc":[true,true,true],"a":4.6911543600000005,"b":7.37980001,"c":12.86268776,"alpha":90.24804... | 0.858253 | 1.254726 | [
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cd-251023-aeab88b22a494eb684871179cded31de | Hf6 B2 N2 | Hf6 B2 N2 | P2_1/m | 11 | 0.000093 | 2025-11-20 12:15:50 | 1,064 | 4.190259 | 3.677381 | 3.373403 | 0.512878 | 0.303978 | 0.816856 | 0.816856 | -100.651361 | 2.25634 | 3.189879 | 2.797472 | -100.169983 | 0.009129 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2299656306191906, 0.0, -0.0006193512320675], [0.0005882431931293, 5.041862218765352, -0.6406623316219651], [0.0, 0.0, 8.89142785]], "pbc": [true, true, true], "a": 3.22996569, "b": 5.082403289999999, "c": 8.89142785, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2299656306191906,0.0,-0.0006193512320674862],[0.0005882431931292598,5.041862218765352,-0.6406623316219651],[0.0,0.0,8.89142785]],"pbc":[true,true,true],"a":3.22996569,"b":5.082403289999999,"c":8.89142785,"alpha":97.2416846,"b... | 2.747897 | 3.189879 | [
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cd-251023-d001a1fa710040418e9416f7ab7e49f2 | Tl1 As4 | Tl3 As12 | R-3m | 166 | -0.001567 | 2025-11-20 12:18:36 | 1,064 | 3.814857 | 4.094259 | 3.338941 | 0.279403 | 0.755318 | 0.475916 | 0.755318 | -20.747147 | 2.398006 | 1.911481 | 1.640131 | -21.028887 | 0.019892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7512828581892617, 0.0, 0.7530786763652083], [1.8048704993763072, 3.2914383797753346, 0.7476904299412089], [0.0, 0.0, 10.00458226]], "pbc": [true, true, true], "a": 3.82612736, "b": 3.8275534100000006, "c": 10.00458226... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7512828581892617,0.0,0.7530786763652083],[1.8048704993763072,3.2914383797753346,0.7476904299412089],[0.0,0.0,10.00458226]],"pbc":[true,true,true],"a":3.82612736,"b":3.8275534100000006,"c":10.00458226,"alpha":78.73516742,"beta... | 1.983206 | 2.398006 | [
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cd-251027-0a283bd246e9426c976ba01cea28d00d | Nb4 O6 F6 | Nb6 O9 F9 | R-3m | 166 | -0.001939 | 2025-11-20 11:49:43 | 1,064 | 1.743132 | 1.9814 | 1.965534 | 0.238268 | 0.015866 | 0.222403 | 0.238268 | -128.631453 | 0.053926 | 0.012037 | 0.011167 | -126.254509 | 0.001997 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.684292803233321, 0.0, 0.0005516332957812], [-0.0006300173061909, 5.723156763971316, 0.0553340893985569], [0.0, 0.0, 8.06655902]], "pbc": [true, true, true], "a": 5.684292830000001, "b": 5.72342429, "c": 8.06655902, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.684292803233321,0.0,0.0005516332957812095],[-0.0006300173061909039,5.723156763971316,0.05533408939855685],[0.0,0.0,8.06655902]],"pbc":[true,true,true],"a":5.684292830000001,"b":5.72342429,"c":8.06655902,"alpha":89.44605553999... | 0.02571 | 0.053926 | [
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cd-251109-7a751ea375314551874267d502be39e5 | Sr2 Ta2 N1 O5 | Sr4 Ta4 N2 O10 | Cmmm | 65 | 0.00386 | 2025-11-20 13:00:24 | 1,064 | 2.067162 | 2.300294 | 2.30146 | 0.233132 | 0.001166 | 0.234298 | 0.234298 | -86.705927 | 0.044264 | 0.040669 | 0.041474 | -86.637039 | 0.010745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0410485385756765, 0.0, 0.0001072917468266], [0.0001087816064241, 5.769440830916816, 0.0767908720804008], [0.0, 0.0, 5.77082585]], "pbc": [true, true, true], "a": 4.04104854, "b": 5.76995185, "c": 5.77082585, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0410485385756765,0.0,0.0001072917468266197],[0.00010878160642411061,5.769440830916816,0.07679087208040085],[0.0,0.0,5.77082585]],"pbc":[true,true,true],"a":4.04104854,"b":5.76995185,"c":5.77082585,"alpha":89.23744202999998,"b... | 0.042135 | 0.044264 | [
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cd-251023-385d697ac08542af98739bb7b1ffc518 | Cs4 As2 Pb2 | Cs4 As2 Pb2 | Pmn2_1 | 31 | 0.001131 | 2025-11-20 12:22:27 | 1,064 | 3.643374 | 3.146603 | 2.742137 | 0.496771 | 0.404466 | 0.901237 | 0.901237 | -22.232918 | 0.262627 | 0.404118 | 0.388219 | -22.666716 | 0.028064 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.382479159120072, 0.0, -0.003994989360616], [0.012014157285046, 7.370826112101466, 0.0521815890203724], [0.0, 0.0, 10.85324114]], "pbc": [true, true, true], "a": 4.38248098, "b": 7.37102061, "c": 10.85324114, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.382479159120072,0.0,-0.0039949893606159755],[0.012014157285045988,7.370826112101466,0.052181589020372426],[0.0,0.0,10.85324114]],"pbc":[true,true,true],"a":4.38248098,"b":7.37102061,"c":10.85324114,"alpha":89.59438320000001,"... | 0.351655 | 0.404118 | [
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cd-251023-bf6c76f70d6c4a36b5de3f3076c5447e | Ba2 P2 | Ba4 P4 | Immm | 71 | -0.00635 | 2025-11-20 12:15:18 | 1,064 | 3.244439 | 3.315948 | 3.238906 | 0.071509 | 0.077042 | 0.005533 | 0.077042 | -18.538806 | 0.376675 | 0.393206 | 0.341489 | -18.700558 | 0.003621 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.338684318990755, 0.0, -1.9443013057730292], [-1.9468369246108383, 5.419288398244878, 1.5795978330317375], [0.0, 0.0, 5.98510886]], "pbc": [true, true, true], "a": 4.75441786, "b": 5.97109622, "c": 5.98510886, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.338684318990755,0.0,-1.9443013057730292],[-1.9468369246108383,5.419288398244878,1.5795978330317375],[0.0,0.0,5.98510886]],"pbc":[true,true,true],"a":4.75441786,"b":5.97109622,"c":5.98510886,"alpha":74.66033849000002,"beta":11... | 0.370457 | 0.393206 | [
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cd-251023-6c7e5631cefd407a83389df945e25ead | K5 As3 O10 | K5 As3 O10 | P1 | 1 | 0.001315 | 2025-11-20 11:55:46 | 1,064 | 1.732312 | 1.715111 | 1.726848 | 0.017201 | 0.011737 | 0.005464 | 0.017201 | -97.936887 | 0.00228 | 0.002361 | 0.002345 | -98.203148 | 0.019389 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.282144849632269, 0.0, 0.9585119322367003], [-0.9677783138422678, 6.960416576040721, -3.438647661015225], [0.0, 0.0, 7.51342072]], "pbc": [true, true, true], "a": 6.35484768, "b": 7.82357281, "c": 7.51342072, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.282144849632269,0.0,0.9585119322367003],[-0.9677783138422678,6.960416576040721,-3.438647661015225],[0.0,0.0,7.51342072]],"pbc":[true,true,true],"a":6.35484768,"b":7.82357281,"c":7.51342072,"alpha":116.07351152,"beta":81.32487... | 0.002329 | 0.002361 | [
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cd-251023-844b7490b11246579ca24605c33b98b3 | Rb2 Ge2 As6 | Rb4 Ge4 As12 | Cmcm | 63 | -0.001095 | 2025-11-20 12:58:56 | 1,064 | 3.608476 | 2.979386 | 3.873067 | 0.62909 | 0.89368 | 0.26459 | 0.89368 | -41.20791 | 0.117903 | 0.23525 | 0.66011 | -41.382366 | 0.076664 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8342515797892025, 0.0, 4.02057249036e-05], [-1.9172338919662517, 7.688865231054983, 0.0006531938653178], [0.0, 0.0, 10.63631787]], "pbc": [true, true, true], "a": 3.8342515799999997, "b": 7.92429396, "c": 10.63631787,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8342515797892025,0.0,0.00004020572490361849],[-1.9172338919662517,7.688865231054983,0.0006531938653177788],[0.0,0.0,10.63631787]],"pbc":[true,true,true],"a":3.8342515799999997,"b":7.92429396,"c":10.63631787,"alpha":89.9952771... | 0.337754 | 0.66011 | [
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cd-251104-2ce26f5edef54664bf5a742dcef75b4b | Li2 Nb2 Te2 O12 | Li2 Nb2 Te2 O12 | P4_2nm | 102 | 0.000249 | 2025-11-20 12:19:52 | 1,064 | 2.346672 | 2.346608 | 2.458611 | 0.000064 | 0.112003 | 0.111939 | 0.112003 | -123.286545 | 0.008267 | 0.008267 | 0.008297 | -121.692657 | 0.009422 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.788652948498136, 0.0, -0.00459178196656], [-1.1083503696e-05, 4.785919864198186, -0.0007307552123459], [0.0, 0.0, 9.14753877]], "pbc": [true, true, true], "a": 4.78865515, "b": 4.78591992, "c": 9.14753877, "alpha": 90... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.788652948498136,0.0,-0.00459178196656004],[-0.000011083503695961395,4.785919864198186,-0.0007307552123459024],[0.0,0.0,9.14753877]],"pbc":[true,true,true],"a":4.78865515,"b":4.78591992,"c":9.14753877,"alpha":90.00874841,"beta... | 0.008277 | 0.008297 | [
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cd-251109-52e5c76f6f9b439ebf775de34fc3da1b | Hf6 C1 N5 | Hf6 C1 N5 | P2/m | 10 | -0.000057 | 2025-11-20 13:01:04 | 1,064 | 0.782894 | 1.090062 | 0.793075 | 0.307169 | 0.296988 | 0.010181 | 0.307169 | -130.656676 | 3.993134 | 7.497735 | 3.388963 | -130.439178 | 0.00482 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.222651418554718, 0.0, 0.000450193696999], [-0.0001707156807175, 5.584148397130877, -0.0005813331782509], [0.0, 0.0, 7.89482713]], "pbc": [true, true, true], "a": 3.2226514499999994, "b": 5.584148429999999, "c": 7.8948... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.222651418554718,0.0,0.0004501936969989629],[-0.00017071568071754228,5.584148397130877,-0.0005813331782508734],[0.0,0.0,7.89482713]],"pbc":[true,true,true],"a":3.2226514499999994,"b":5.584148429999999,"c":7.89482713,"alpha":90... | 4.959944 | 7.497735 | [
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cd-251023-5150635d8273478ead2ed444d0ed5d14 | Rb2 P1 H1 O4 | Rb2 P1 H1 O4 | P1 | 1 | 0.003485 | 2025-11-20 11:39:25 | 1,064 | 1.597311 | 1.588553 | 1.592797 | 0.008757 | 0.004243 | 0.004514 | 0.008757 | -46.443557 | 0.000939 | 0.000944 | 0.000973 | -46.509575 | 0.015888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.413176834840236, 0.0, 0.4835119191781512], [-0.3370363126912587, 5.371210018107535, -2.6253342290517705], [0.0, 0.0, 5.95283921]], "pbc": [true, true, true], "a": 4.439584839999999, "b": 5.98797715, "c": 5.95283921, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.413176834840236,0.0,0.4835119191781512],[-0.33703631269125867,5.371210018107535,-2.6253342290517705],[0.0,0.0,5.95283921]],"pbc":[true,true,true],"a":4.439584839999999,"b":5.98797715,"c":5.95283921,"alpha":116.00402228999998,... | 0.000952 | 0.000973 | [
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cd-251109-b62fb5814e7f43a0b1ec14a89342880b | Na3 Ca1 Ta4 O12 | Na3 Ca1 Ta4 O12 | Pmmm | 47 | 0.000234 | 2025-11-20 12:14:13 | 1,064 | 2.098247 | 2.219649 | 2.186889 | 0.121401 | 0.032759 | 0.088642 | 0.121401 | -167.5287 | 0.006482 | 0.011849 | 0.013604 | -167.272614 | 0.006573 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.000357098178894, 0.0, -0.0003075342215146], [0.0021892318656, 7.857383908526445, 0.0010963723521545], [0.0, 0.0, 7.87512248]], "pbc": [true, true, true], "a": 4.00035711, "b": 7.857384290000001, "c": 7.87512248, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.000357098178894,0.0,-0.00030753422151455094],[0.0021892318656000363,7.857383908526445,0.001096372352154489],[0.0,0.0,7.87512248]],"pbc":[true,true,true],"a":4.00035711,"b":7.857384290000001,"c":7.87512248,"alpha":89.99200529,... | 0.010645 | 0.013604 | [
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cd-251027-eb5bfe22d9e94692bd2355c0fc97a003 | Rb6 Nb2 O8 | Rb6 Nb2 O8 | Pmn2_1 | 31 | -0.000012 | 2025-11-20 12:19:37 | 1,064 | 1.702588 | 1.702118 | 1.702 | 0.00047 | 0.000118 | 0.000587 | 0.000587 | -100.937968 | 0.002144 | 0.002144 | 0.002115 | -99.75145 | 0.009792 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.323950955995976, 0.0, -0.026539255576482], [0.0017246881289472, 6.6882866449671745, 0.0026187156884211], [0.0, 0.0, 8.35809134]], "pbc": [true, true, true], "a": 7.32399904, "b": 6.688287379999999, "c": 8.35809134, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.323950955995976,0.0,-0.026539255576482026],[0.0017246881289471772,6.6882866449671745,0.002618715688421138],[0.0,0.0,8.35809134]],"pbc":[true,true,true],"a":7.32399904,"b":6.688287379999999,"c":8.35809134,"alpha":89.97756655,"... | 0.002134 | 0.002144 | [
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cd-251023-000e3c115fb34a6b955f0c0de704a77f | Cs4 S1 | Cs8 S2 | Cmmm | 65 | 0.000045 | 2025-11-20 12:01:35 | 1,064 | 1.714993 | 1.144364 | 1.21183 | 0.570629 | 0.067466 | 0.503163 | 0.570629 | -10.432172 | 0.086035 | 0.605533 | 0.542155 | -10.507687 | 0.013991 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.936322475699435, 0.0, 0.0106572983086173], [0.0867337073787709, 8.70042879541877, -2.567240700837648], [0.0, 0.0, 9.01885025]], "pbc": [true, true, true], "a": 4.93633398, "b": 9.07169823, "c": 9.01885025, "alpha": 10... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.936322475699435,0.0,0.010657298308617334],[0.08673370737877094,8.70042879541877,-2.567240700837648],[0.0,0.0,9.01885025]],"pbc":[true,true,true],"a":4.93633398,"b":9.07169823,"c":9.01885025,"alpha":106.43900739999998,"beta":8... | 0.411241 | 0.605533 | [
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cd-251030-6f84a2ed33b549ea9b920e2e10df9891 | Rb6 As2 O7 | Rb6 As2 O7 | P1 | 1 | 0.000148 | 2025-11-20 12:12:32 | 1,064 | 1.700386 | 1.733038 | 1.730645 | 0.032653 | 0.002393 | 0.030259 | 0.032653 | -73.400292 | 0.00347 | 0.004703 | 0.00572 | -73.825073 | 0.021997 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.344779218258155, 0.0, 0.0408468179168481], [-0.0646998962948213, 7.338786430708724, -1.3446221829916702], [0.0, 0.0, 8.2503507]], "pbc": [true, true, true], "a": 6.344910700000001, "b": 7.46123188, "c": 8.2503507, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.344779218258155,0.0,0.04084681791684811],[-0.06469989629482129,7.338786430708724,-1.3446221829916702],[0.0,0.0,8.2503507]],"pbc":[true,true,true],"a":6.344910700000001,"b":7.46123188,"c":8.2503507,"alpha":100.38225415,"beta":... | 0.004631 | 0.00572 | [
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cd-251023-bbf46fc792e94f82ae441564ca9c60fd | Rb4 Na2 As2 | Rb4 Na2 As2 | P2_1/m | 11 | -0.001701 | 2025-11-20 12:05:10 | 1,064 | 2.626884 | 2.503875 | 2.978758 | 0.123009 | 0.474884 | 0.351874 | 0.474884 | -18.148911 | 0.717371 | 1.286386 | 1.477058 | -18.637579 | 0.043427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.117928912570148, 0.0, 0.0007667097250464], [0.0010012808698357, 8.097453870208355, -2.772960831465566], [0.0, 0.0, 7.77175813]], "pbc": [true, true, true], "a": 5.11792897, "b": 8.559092940000001, "c": 7.77175813, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.117928912570148,0.0,0.0007667097250463841],[0.0010012808698356798,8.097453870208355,-2.772960831465566],[0.0,0.0,7.77175813]],"pbc":[true,true,true],"a":5.11792897,"b":8.559092940000001,"c":7.77175813,"alpha":108.903690290000... | 1.160272 | 1.477058 | [
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cd-251023-9143341752da4950b6a8de3fc0efb9a2 | K6 O2 | K6 O2 | P-31m | 162 | -0.000715 | 2025-11-20 12:27:44 | 1,064 | 1.39158 | 0.460262 | 0.456824 | 0.931317 | 0.003438 | 0.934756 | 0.934756 | -22.495502 | 1.001596 | 1.90587 | 1.910363 | -22.876846 | 0.005087 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.617673389121968, 0.0, 0.013074941448633], [-0.1397661197308038, 6.255200315584258, -3.6223630649286767], [0.0, 0.0, 7.23534059]], "pbc": [true, true, true], "a": 7.61768461, "b": 7.22970122, "c": 7.23534059, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.617673389121968,0.0,0.013074941448633009],[-0.13976611973080383,6.255200315584258,-3.6223630649286767],[0.0,0.0,7.23534059]],"pbc":[true,true,true],"a":7.61768461,"b":7.22970122,"c":7.23534059,"alpha":120.06877081,"beta":89.9... | 1.605943 | 1.910363 | [
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cd-251023-847374ae9111401284a50c982c3fa049 | Ba2 As6 | Ba2 As6 | P2_1/m | 11 | -0.000135 | 2025-11-20 11:51:43 | 1,064 | 3.776817 | 3.366591 | 3.603759 | 0.410226 | 0.237168 | 0.173058 | 0.410226 | -36.001438 | 0.697744 | 1.644973 | 1.321884 | -36.477009 | 0.01924 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.697393208342485, 0.0, 0.0004510739703002], [0.4265105102909497, 5.666302285060478, 0.0002566609667895], [0.0, 0.0, 8.95381848]], "pbc": [true, true, true], "a": 4.69739323, "b": 5.68233164, "c": 8.95381848, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.697393208342485,0.0,0.00045107397030020474],[0.4265105102909497,5.666302285060478,0.0002566609667895419],[0.0,0.0,8.95381848]],"pbc":[true,true,true],"a":4.69739323,"b":5.68233164,"c":8.95381848,"alpha":89.99741205,"beta":89.... | 1.221533 | 1.644973 | [
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cd-251023-15ff9008d10147ef8152a8e873c5f813 | Te6 Mo6 | Te6 Mo6 | P-1 | 2 | -0.003485 | 2025-11-20 13:56:42 | 1,064 | 3.866087 | 2.882978 | 2.838538 | 0.983109 | 0.04444 | 1.027549 | 1.027549 | -87.227683 | 0.143634 | 0.304078 | 0.28948 | -87.052475 | 0.005313 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6476362218311404, 0.0, 0.0465595087139626], [0.1289599421862732, 10.939160363848226, -0.5577024880177867], [0.0, 0.0, 12.52943631]], "pbc": [true, true, true], "a": 4.64786943, "b": 10.95412672, "c": 12.52943631, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.6476362218311404,0.0,0.0465595087139626],[0.12895994218627316,10.939160363848226,-0.5577024880177867],[0.0,0.0,12.52943631]],"pbc":[true,true,true],"a":4.64786943,"b":10.95412672,"c":12.52943631,"alpha":92.91833574,"beta":89.... | 0.245731 | 0.304078 | [
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cd-251023-d6a47abccb4b4c50b8bcfcfec9798a14 | Na1 I5 O12 | Na1 I5 O12 | P1 | 1 | 0.002777 | 2025-11-20 13:19:37 | 1,064 | 2.431861 | 2.210274 | 2.489794 | 0.221587 | 0.27952 | 0.057933 | 0.27952 | -75.806119 | 0.015749 | 0.01061 | 0.016568 | -75.497734 | 0.039934 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.291488880406694, 0.0, 0.1447018528883881], [-0.0251395125151517, 6.663065813683939, -0.7733979206757869], [0.0, 0.0, 9.05953169]], "pbc": [true, true, true], "a": 5.29346703, "b": 6.70784782, "c": 9.05953169, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.291488880406694,0.0,0.1447018528883881],[-0.025139512515151664,6.663065813683939,-0.7733979206757869],[0.0,0.0,9.05953169]],"pbc":[true,true,true],"a":5.29346703,"b":6.70784782,"c":9.05953169,"alpha":96.62078328000001,"beta":... | 0.014309 | 0.016568 | [
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cd-251109-264c4f4e52c14c03b215e836fdee37ef | Ca4 Ta4 N4 O8 | Ca2 Ta2 N2 O4 | P2_1/m | 11 | -0.001878 | 2025-11-20 13:07:50 | 1,064 | 2.315141 | 2.073986 | 2.116819 | 0.241156 | 0.042833 | 0.198322 | 0.241156 | -177.091777 | 0.008876 | 0.00405 | 0.004748 | -177.436813 | 0.024077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7284958862202116, 0.0, 0.0001678864291587], [-0.0003063417647758, 7.443138818711447, -3.1362721555101887], [0.0, 0.0, 11.73717777]], "pbc": [true, true, true], "a": 3.7284958900000005, "b": 8.07691269, "c": 11.7371777... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7284958862202116,0.0,0.00016788642915866638],[-0.0003063417647758266,7.443138818711447,-3.1362721555101887],[0.0,0.0,11.73717777]],"pbc":[true,true,true],"a":3.7284958900000005,"b":8.07691269,"c":11.73717777,"alpha":112.84881... | 0.005891 | 0.008876 | [
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0.0... | 0 | 0 | 0.147053 | 0.033988 | 0.143027 | 0.03566 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-528471ebdf784590a3aa893201d2b0cc | K6 P2 O8 | K6 P2 O8 | P2_1/m | 11 | 0.000654 | 2025-11-20 13:46:27 | 1,064 | 1.598531 | 1.607078 | 1.598562 | 0.008548 | 0.008516 | 0.000031 | 0.008548 | -91.745834 | 0.001032 | 0.001058 | 0.001001 | -92.034561 | 0.00796 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.987412271169631, 0.0, 0.0003251801451995], [1.023639108319949, 5.8335664567934105, 0.0045171298006781], [0.0, 0.0, 8.00220101]], "pbc": [true, true, true], "a": 5.98741228, "b": 5.9226982900000005, "c": 8.00220101, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.987412271169631,0.0,0.00032518014519946617],[1.023639108319949,5.8335664567934105,0.004517129800678094],[0.0,0.0,8.00220101]],"pbc":[true,true,true],"a":5.98741228,"b":5.9226982900000005,"c":8.00220101,"alpha":89.95630159,"be... | 0.00103 | 0.001058 | [
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cd-251023-209f7976b0084754b72667f7f478345e | Cs6 Sb8 | Cs6 Sb8 | P2_1 | 4 | -0.000505 | 2025-11-20 13:16:17 | 1,064 | 2.809163 | 2.800636 | 3.773493 | 0.008526 | 0.972856 | 0.96433 | 0.972856 | -43.033225 | 0.650995 | 0.681149 | 1.212166 | -43.725872 | 0.063674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.423233025402345, 0.0, 0.1324528284235894], [0.0245070898981019, 7.554888007293765, 0.0248363560287025], [0.0, 0.0, 11.94665307]], "pbc": [true, true, true], "a": 7.42441461, "b": 7.55496858, "c": 11.94665307, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.423233025402345,0.0,0.13245282842358944],[0.02450708989810187,7.554888007293765,0.024836356028702485],[0.0,0.0,11.94665307]],"pbc":[true,true,true],"a":7.42441461,"b":7.55496858,"c":11.94665307,"alpha":89.81164436,"beta":88.9... | 0.848103 | 1.212166 | [
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cd-251023-35b808c7b767411f91327f031c3114b0 | Bi1 N1 O4 | Bi1 N1 O4 | P1 | 1 | 0.005413 | 2025-11-20 13:10:40 | 1,064 | 2.362321 | 2.537415 | 2.370231 | 0.175094 | 0.167184 | 0.00791 | 0.175094 | -35.73313 | 0.012678 | 0.013163 | 0.01715 | -35.782413 | 0.015992 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.740655033331434, 0.0, 0.1380378815174753], [0.0179091649512099, 3.3644016913343515, -6.5532182563007915], [0.0, 0.0, 4.21737878]], "pbc": [true, true, true], "a": 5.7423144, "b": 7.36642308, "c": 4.21737878, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.740655033331434,0.0,0.13803788151747534],[0.017909164951209904,3.3644016913343515,-6.5532182563007915],[0.0,0.0,4.21737878]],"pbc":[true,true,true],"a":5.7423144,"b":7.36642308,"c":4.21737878,"alpha":152.82384829,"beta":88.62... | 0.01433 | 0.01715 | [
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cd-251023-75fa70d94aa64b7bbe89b317228d9211 | Mg2 N1 | Mg2 N1 | P-3m1 | 164 | 0.022254 | 2025-11-20 13:16:19 | 1,064 | 2.354349 | 2.35609 | 2.768644 | 0.001741 | 0.412553 | 0.414295 | 0.414295 | -12.770319 | 0.016098 | 0.01615 | 0.024236 | -13.042219 | 0.013052 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2142268011858945, 0.0, -0.0137496931549451], [-1.6068730098363306, 2.7836433580694235, 0.0303981341560797], [0.0, 0.0, 4.98319067]], "pbc": [true, true, true], "a": 3.21425621, "b": 3.21428612, "c": 4.98319067, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2142268011858945,0.0,-0.013749693154945094],[-1.6068730098363306,2.7836433580694235,0.030398134156079705],[0.0,0.0,4.98319067]],"pbc":[true,true,true],"a":3.21425621,"b":3.21428612,"c":4.98319067,"alpha":89.4581345,"beta":90.... | 0.018828 | 0.024236 | [
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0.0099... | 6 | 6 | 0.079468 | 0.04782 | 0.130528 | 0.113665 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-8ba5480940a745e7b33f81d100fa977a | Bi1 Se1 I1 | Bi2 Se2 I2 | Cm | 8 | 0.006312 | 2025-11-20 13:29:29 | 1,064 | 3.138471 | 3.133704 | 2.632191 | 0.004767 | 0.501513 | 0.50628 | 0.50628 | -10.222619 | 0.043604 | 0.043575 | 0.020724 | -10.206686 | 0.002241 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.275062783335135, 0.0, -0.1217328561158655], [-2.134139529064278, 3.692957469353199, 0.1853002659215899], [0.0, 0.0, 9.49013942]], "pbc": [true, true, true], "a": 4.276795610000001, "b": 4.2692883, "c": 9.49013942, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.275062783335135,0.0,-0.12173285611586553],[-2.134139529064278,3.692957469353199,0.18530026592158985],[0.0,0.0,9.49013942]],"pbc":[true,true,true],"a":4.276795610000001,"b":4.2692883,"c":9.49013942,"alpha":87.51240519,"beta":9... | 0.035968 | 0.043604 | [
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0.04903704... | 1 | 1 | 0.311751 | 0.022579 | 0.311706 | 0.021881 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-e71ffff4be2e46d39ad1a25c1f7d3b8f | Mg1 Be2 As2 | Mg1 Be2 As2 | P-3m1 | 164 | 0.000024 | 2025-11-20 13:43:39 | 1,064 | 3.672898 | 3.669766 | 3.635181 | 0.003133 | 0.034584 | 0.037717 | 0.037717 | -19.995194 | 0.029704 | 0.029648 | 0.027248 | -19.922215 | 0.004753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7918148402237515, 0.0, 0.0058025544932253], [-1.8974277457521818, 3.2795366942173456, -0.0114974084453595], [0.0, 0.0, 6.46052611]], "pbc": [true, true, true], "a": 3.7918192800000003, "b": 3.7888949800000002, "c": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7918148402237515,0.0,0.005802554493225279],[-1.8974277457521818,3.2795366942173456,-0.01149740844535946],[0.0,0.0,6.46052611]],"pbc":[true,true,true],"a":3.7918192800000003,"b":3.7888949800000002,"c":6.46052611,"alpha":90.173... | 0.028866 | 0.029704 | [
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0.01632... | 6 | 6 | 0.07292 | 0.124625 | 0.074348 | 0.126246 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-086da4085dea43d8b051567e6d04b42d | Bi1 Se1 Br1 | Bi2 Se2 Br2 | Cm | 8 | 0.002908 | 2025-11-20 13:22:24 | 1,064 | 2.242907 | 2.245781 | 1.947132 | 0.002874 | 0.298649 | 0.295775 | 0.298649 | -10.751591 | 0.020777 | 0.020839 | 0.01117 | -10.752609 | 0.002876 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.173968327032399, 0.0, 0.1629703429159895], [-2.078326941196404, 3.6215962002641033, -0.2295238624143731], [0.0, 0.0, 16.42252798]], "pbc": [true, true, true], "a": 4.17714866, "b": 4.181875550000001, "c": 16.42252798,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.173968327032399,0.0,0.16297034291598947],[-2.078326941196404,3.6215962002641033,-0.22952386241437311],[0.0,0.0,16.42252798]],"pbc":[true,true,true],"a":4.17714866,"b":4.181875550000001,"c":16.42252798,"alpha":93.14628209,"bet... | 0.017595 | 0.020839 | [
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0.0195026606... | 6 | 6 | 0.334835 | -0.005145 | 0.33705 | -0.004608 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251112-673f3dd67aae43eebd36f351b3bb7dac | Rb1 W1 O3 F1 | Rb1 W1 O3 F1 | P4mm | 99 | -0.005292 | 2025-11-20 13:13:29 | 1,064 | 2.834414 | 2.834485 | 2.014229 | 0.000071 | 0.820257 | 0.820186 | 0.820257 | -44.809574 | 0.125317 | 0.125331 | 0.004096 | -38.599514 | 0.015285 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8581007059406662, 0.0, -0.026931133066008], [0.0004716841662398, 3.8581170532442846, -0.0301785522581622], [0.0, 0.0, 6.77488957]], "pbc": [true, true, true], "a": 3.8581946999999994, "b": 3.8582351100000003, "c": 6.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8581007059406662,0.0,-0.02693113306600796],[0.00047168416623976755,3.8581170532442846,-0.030178552258162197],[0.0,0.0,6.77488957]],"pbc":[true,true,true],"a":3.8581946999999994,"b":3.8582351100000003,"c":6.77488957,"alpha":90... | 0.084915 | 0.125331 | [
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cd-251112-fe814ae3449c4d35aec42bd6582fa09c | Na2 C1 Se1 O5 | Na2 C1 Se1 O5 | P1 | 1 | null | 2025-11-20 13:07:36 | 1,064 | 1.6559 | 1.832242 | 1.730493 | 0.176342 | 0.101749 | 0.074593 | 0.176342 | -53.021209 | 0.002476 | 0.003493 | 0.002716 | -52.861034 | 0.010909 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7700992307954198, 0.0, 0.4072457178927218], [0.6959829143865498, 5.349018579994271, -1.5174258528518125], [0.0, 0.0, 6.88391523]], "pbc": [true, true, true], "a": 3.7920307599999994, "b": 5.60347867, "c": 6.88391523, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7700992307954198,0.0,0.4072457178927218],[0.6959829143865498,5.349018579994271,-1.5174258528518125],[0.0,0.0,6.88391523]],"pbc":[true,true,true],"a":3.7920307599999994,"b":5.60347867,"c":6.88391523,"alpha":105.71191772,"beta"... | 0.002895 | 0.003493 | [
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cd-251023-8e8d243cdbc443d4a6ffd876cc9fd019 | K2 F2 | K4 F4 | Fm-3m | 225 | 0.000023 | 2025-11-20 14:45:09 | 1,064 | 1.437046 | 1.437011 | 1.437185 | 0.000035 | 0.000174 | 0.000139 | 0.000174 | -16.598741 | 0.000557 | 0.000557 | 0.000557 | -16.864803 | 0.000761 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8356234193943703, 0.0, 0.0003975812774823], [0.0003804196183179, 3.835630764590385, -0.0003562545931115], [0.0, 0.0, 5.42353487]], "pbc": [true, true, true], "a": 3.83562344, "b": 3.8356308, "c": 5.42353487, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8356234193943703,0.0,0.0003975812774823447],[0.000380419618317856,3.835630764590385,-0.00035625459311152975],[0.0,0.0,5.42353487]],"pbc":[true,true,true],"a":3.83562344,"b":3.8356308,"c":5.42353487,"alpha":90.00532164999998,"... | 0.000557 | 0.000557 | [
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mtgn_3594921_P1H5 | P1 H5 | P1 H5 | P1 | 1 | 0.005683 | 2025-11-20 15:49:30 | 1,064 | 1.500134 | 1.509703 | 1.48543 | 0.009569 | 0.024273 | 0.014704 | 0.024273 | -22.392723 | 0.001667 | 0.001788 | 0.00138 | -22.185326 | 0.022049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9461442855071907, 0.1700017914965026, 1.0532653873831106], [1.8757756871349847, 3.8617282579298537, 0.7893034936499864], [-0.3118413827946757, -0.4403454841999285, 6.836592861553083]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9461442855071907, 0.17000179149650263, 1.0532653873831106], [1.8757756871349847, 3.8617282579298537, 0.7893034936499864], [-0.31184138279467566, -0.4403454841999285, 6.836592861553083]], "pbc": [true, true, true], "a"... | 0.001612 | 0.001788 | [
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mtgn_1389421_Pb2S10 | Pb2 S10 | Pb2 S10 | P2_1/m | 11 | 0.015418 | 2025-11-20 15:48:09 | 1,064 | 3.756677 | 3.130396 | 3.351617 | 0.626281 | 0.221221 | 0.40506 | 0.626281 | -49.226927 | 1.524672 | 0.256086 | 0.388633 | -48.227707 | 0.109637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.061880588256945, 0.0010887091858829, 0.0023433850477867], [0.0010333943829501, 9.245449055656742, -1.7614558032548648], [-0.0040932163436167, 0.4312241847098324, 9.41864262946998]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.061880588256945, 0.0010887091858828724, 0.0023433850477866617], [0.0010333943829501275, 9.245449055656742, -1.7614558032548648], [-0.004093216343616677, 0.4312241847098324, 9.41864262946998]], "pbc": [true, true, true... | 0.72313 | 1.524672 | [
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mtgn_645406_P2I6 | P2 I6 | P2 I6 | P-1 | 2 | 0.000013 | 2025-11-20 15:53:04 | 1,064 | 2.468181 | 2.445814 | 2.159324 | 0.022367 | 0.28649 | 0.308856 | 0.308856 | -20.437685 | 0.017766 | 0.017479 | 0.013476 | -20.414389 | 0.008776 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.4343516203792, 0.0381077901729529, -1.1875352287261638], [-3.939531902148559, 6.23876162510673, -1.0870502373925284], [-0.0474974452790833, 0.0173608599706473, 8.230185102630069]], "pbc": [true, true, true], "a": 7.52... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.4343516203792, 0.03810779017295291, -1.1875352287261638], [-3.939531902148559, 6.23876162510673, -1.0870502373925284], [-0.04749744527908327, 0.01736085997064728, 8.230185102630069]], "pbc": [true, true, true], "a": 7... | 0.01624 | 0.017766 | [
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0.07702036... | 6 | 6 | 0.237323 | -0.115112 | 0.236914 | -0.116541 | mattergen | mattergen_base |
mtgn_3450212_P2Pd8 | P2 Pd8 | P2 Pd8 | P-42_1c | 114 | 0.000008 | 2025-11-20 15:03:13 | 1,064 | 4.861349 | 4.862446 | 5.557549 | 0.001096 | 0.695103 | 0.696199 | 0.696199 | -56.576835 | 3.279408 | 3.277877 | 3.568732 | -56.28685 | 0.007268 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.19860387897317, -0.0009596664644002, 0.0034512882186889], [0.0004730498643019, 5.199226375806648, 0.005281696371622], [-0.0035956167868392, -0.0042990429977682, 5.58127833883689]], "pbc": [true, true, true], "a": 5.19... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.19860387897317, -0.0009596664644002026, 0.0034512882186888516], [0.0004730498643018731, 5.199226375806648, 0.005281696371622005], [-0.0035956167868391965, -0.004299042997768223, 5.58127833883689]], "pbc": [true, true,... | 3.375339 | 3.568732 | [
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0.035295... | 6 | 6 | 0.433531 | 0.65865 | 0.436595 | 0.66582 | mattergen | mattergen_base |
cd-251023-31948346efa742cab6434f5704e55c74 | K4 S2 F12 | K4 S2 F12 | P2_1/m | 11 | 0.001615 | 2025-11-20 14:43:31 | 1,064 | 1.581456 | 1.684638 | 1.714471 | 0.103183 | 0.029833 | 0.133015 | 0.133015 | -72.32601 | 0.001549 | 0.002523 | 0.003237 | -73.655296 | 0.018183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.616718298500028, 0.0, 0.0057666484734646], [0.0111008701578282, 5.976572354371816, -0.0282078375606796], [0.0, 0.0, 10.37088989]], "pbc": [true, true, true], "a": 4.6167219, "b": 5.97664923, "c": 10.37088989, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.616718298500028,0.0,0.005766648473464587],[0.011100870157828206,5.976572354371816,-0.02820783756067957],[0.0,0.0,10.37088989]],"pbc":[true,true,true],"a":4.6167219,"b":5.97664923,"c":10.37088989,"alpha":90.27041842000001,"bet... | 0.002436 | 0.003237 | [
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mtgn_3434599_P2S18 | P2 S18 | P2 S18 | P1 | 1 | 0.005755 | 2025-11-20 14:50:57 | 1,064 | 2.188633 | 2.197709 | 2.142713 | 0.009076 | 0.054996 | 0.04592 | 0.054996 | -82.970846 | 0.064926 | 0.042726 | 0.076935 | -83.322678 | 0.073337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.636839431120727, 0.7417942221022091, -1.535130384235054], [-2.5784227616320696, 8.560097390229783, -3.0727390908678216], [0.2872468340266702, 0.0901299969251721, 9.483810623909273]], "pbc": [true, true, true], "a": 8.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.636839431120727, 0.7417942221022091, -1.535130384235054], [-2.5784227616320696, 8.560097390229783, -3.0727390908678216], [0.2872468340266702, 0.09012999692517214, 9.483810623909273]], "pbc": [true, true, true], "a": 8... | 0.061529 | 0.076935 | [
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cd-251023-23a650bb0d1441049836732a7d296a13 | Rb10 Tl1 Sn1 S8 | Rb10 Tl1 Sn1 S8 | P222 | 16 | 0.001121 | 2025-11-20 14:48:26 | 1,064 | 2.098136 | 2.114483 | 2.169649 | 0.016348 | 0.055166 | 0.071514 | 0.071514 | -66.66907 | 0.058075 | 0.13871 | 0.166064 | -68.017006 | 0.025666 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.461384358373944, 0.0, 0.0112569375839624], [0.0104042736004417, 8.261160284876587, -0.0025496459581404], [0.0, 0.0, 12.87226248]], "pbc": [true, true, true], "a": 7.461392849999999, "b": 8.26116723, "c": 12.87226248, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.461384358373944,0.0,0.011256937583962437],[0.010404273600441678,8.261160284876587,-0.0025496459581404434],[0.0,0.0,12.87226248]],"pbc":[true,true,true],"a":7.461392849999999,"b":8.26116723,"c":12.87226248,"alpha":90.017683209... | 0.12095 | 0.166064 | [
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... | 6 | 6 | 0.397556 | 0.172024 | 0.38185 | 0.168749 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1349787_P2Se2 | P2 Se2 | P2 Se2 | P2/m | 10 | 0.000401 | 2025-11-20 14:43:25 | 1,064 | 3.277714 | 2.508863 | 2.570631 | 0.76885 | 0.061768 | 0.707082 | 0.76885 | -17.861416 | 0.028389 | 0.01987 | 0.060374 | -18.005352 | 0.002292 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.406662189407693, -0.0032704353291366, 0.0059689590060213], [0.0141083791153024, 5.922634338510749, 0.4019278782630631], [-0.0023970320342754, -0.0583294470909186, 6.303607636620957]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.406662189407693, -0.0032704353291365946, 0.00596895900602126], [0.014108379115302385, 5.922634338510749, 0.40192787826306314], [-0.0023970320342753732, -0.05832944709091863, 6.303607636620957]], "pbc": [true, true, tr... | 0.036211 | 0.060374 | [
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0.0631173751... | 6 | 6 | 0.30727 | 0.155988 | 0.306809 | 0.15637 | mattergen | chemical_system |
mtgn_3183513_Pd11Pt5 | Pd11 Pt5 | Pd11 Pt5 | P2 | 3 | 0.000042 | 2025-11-20 15:13:46 | 1,064 | 2.455868 | 2.334218 | 2.084258 | 0.12165 | 0.249959 | 0.37161 | 0.37161 | -88.033127 | 9.244533 | 9.714261 | 7.415756 | -87.63018 | 0.001264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.603886108473299, 0.0036902462273948, -0.0043184122275836], [-0.0034674045915604, 5.59238933819314, 0.0068682845368899], [0.0050705862748907, 0.0036370573474388, 7.915194661373616]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.603886108473299, 0.0036902462273948233, -0.004318412227583602], [-0.0034674045915604242, 5.59238933819314, 0.006868284536889929], [0.005070586274890724, 0.003637057347438796, 7.915194661373616]], "pbc": [true, true, t... | 8.791517 | 9.714261 | [
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0.12540558... | 6 | 6 | 0.723293 | 4.354367 | 0.722735 | 4.353984 | mattergen | mattergen_base |
mtgn_3388601_Os7W1 | Os7 W1 | Os7 W1 | Pmm2 | 25 | 0.000468 | 2025-11-20 15:31:07 | 1,064 | 5.826761 | 3.051254 | 4.02582 | 2.775506 | 0.974566 | 1.80094 | 2.775506 | -92.069172 | 3.554102 | 4.268261 | 4.418963 | -91.602287 | 0.005411 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.381857701286338, -0.0003049904824929, 7.50803913444e-05], [0.000317391068395, 4.802670616421941, -0.0014345197637882], [-0.0001003753496973, 0.0020809622961667, 5.543170921621666]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.381857701286338, -0.0003049904824928604, 7.508039134437353e-05], [0.0003173910683949512, 4.802670616421941, -0.0014345197637881907], [-0.00010037534969727666, 0.002080962296166723, 5.543170921621666]], "pbc": [true, t... | 4.080442 | 4.418963 | [
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cd-251023-904b3bbc9d224d7ab7970e5238965046 | Rb5 Ta1 As2 O2 | Rb10 Ta2 As4 O4 | Cm | 8 | 0.000902 | 2025-11-20 16:58:27 | 1,064 | 2.665881 | 2.328528 | 2.576522 | 0.337353 | 0.247993 | 0.089359 | 0.337353 | -47.042752 | 0.590443 | 0.111551 | 0.177099 | -47.416759 | 0.018978 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.586970512970335, 0.0, -0.6093274057345182], [1.3893044986260776, 6.388115290989211, -2.8893236058356258], [0.0, 0.0, 8.87557853]], "pbc": [true, true, true], "a": 6.61509338, "b": 7.14747332, "c": 8.87557853, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.586970512970335,0.0,-0.6093274057345182],[1.3893044986260776,6.388115290989211,-2.8893236058356258],[0.0,0.0,8.87557853]],"pbc":[true,true,true],"a":6.61509338,"b":7.14747332,"c":8.87557853,"alpha":113.84376448,"beta":95.2851... | 0.293031 | 0.590443 | [
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-0... | 6 | 6 | 0.227516 | 0.327111 | 0.230497 | 0.329594 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3380684_Os2Br10 | Os2 Br10 | Os4 Br20 | C2/c | 15 | 0.003273 | 2025-11-20 15:33:37 | 1,064 | 2.092577 | 2.611234 | 1.88752 | 0.518657 | 0.723714 | 0.205057 | 0.723714 | -39.540332 | 1.631649 | 1.991166 | 1.145789 | -39.811905 | 0.012066 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.783642934882025, 0.0297177416397605, -0.0150757890155007], [-3.4345842769858486, 6.071837768122894, -2.257336235360216], [0.0176141137751488, 0.0457213795241997, 9.176149841239173]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.783642934882025, 0.029717741639760462, -0.015075789015500671], [-3.4345842769858486, 6.071837768122894, -2.257336235360216], [0.017614113775148814, 0.04572137952419967, 9.176149841239173]], "pbc": [true, true, true], ... | 1.589535 | 1.991166 | [
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0.048... | 6 | 6 | 0.203292 | 0.00004 | 0.207182 | -0.000527 | mattergen | mattergen_base |
cd-251023-353bf1e4a9ac427cad6d7f85261a40c5 | K6 Ta1 Sb1 Se8 | K12 Ta2 Sb2 Se16 | Cm | 8 | 0.000915 | 2025-11-20 14:44:10 | 1,064 | 2.438178 | 2.435672 | 2.408625 | 0.002505 | 0.027047 | 0.029552 | 0.029552 | -66.130069 | 0.022578 | 0.022335 | 0.019368 | -66.277657 | 0.00926 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.72945847837589, 0.0, 0.7503581589172188], [1.8989462643004773, 6.501642452880103, -0.7439663894830513], [0.0, 0.0, 12.42940071]], "pbc": [true, true, true], "a": 6.77116303, "b": 6.81401772, "c": 12.42940071, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.72945847837589,0.0,0.7503581589172188],[1.8989462643004773,6.501642452880103,-0.7439663894830513],[0.0,0.0,12.42940071]],"pbc":[true,true,true],"a":6.77116303,"b":6.81401772,"c":12.42940071,"alpha":96.26814929000001,"beta":83... | 0.021427 | 0.022578 | [
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0.011372... | 1 | 1 | 0.117213 | 0.108508 | 0.116167 | 0.108667 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_577715_P2S2 | P2 S2 | P4 S4 | C2/m | 12 | 0.005667 | 2025-11-20 14:54:25 | 1,064 | 2.799578 | 2.118946 | 2.457151 | 0.680632 | 0.338205 | 0.342427 | 0.680632 | -19.384218 | 0.015377 | 0.005616 | 0.013817 | -19.507763 | 0.011532 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0734671527260646, -0.0017762782973641, 0.7180651505612909], [-0.1568482868278078, 5.8657225318789115, 0.6911631787302291], [0.0710825066016148, 0.0423304900422317, 6.679695660287159]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0734671527260646, -0.001776278297364146, 0.7180651505612909], [-0.1568482868278078, 5.8657225318789115, 0.6911631787302291], [0.07108250660161479, 0.042330490042231654, 6.679695660287159]], "pbc": [true, true, true], ... | 0.011603 | 0.015377 | [
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0.02545577210... | 6 | 6 | 0.190269 | 0.0309 | 0.191469 | 0.029624 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
cd-251023-1ffa6c0406554a85b7d4f131cb2b8b60 | Na4 Ge3 Te9 | Na4 Ge3 Te9 | Pm | 6 | 0.001515 | 2025-11-20 14:43:35 | 1,064 | 4.036426 | 3.973561 | 3.091197 | 0.062866 | 0.882364 | 0.94523 | 0.94523 | -52.946309 | 0.632564 | 0.571037 | 0.580859 | -53.322918 | 0.05051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.154420493749239, 0.0, 0.0016210112243744], [-0.0026698616878569, 7.231453995565556, -2.1135541349659537], [0.0, 0.0, 18.58510101]], "pbc": [true, true, true], "a": 4.15442081, "b": 7.53399264, "c": 18.58510101, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.154420493749239,0.0,0.001621011224374433],[-0.002669861687856913,7.231453995565556,-2.1135541349659537],[0.0,0.0,18.58510101]],"pbc":[true,true,true],"a":4.15442081,"b":7.53399264,"c":18.58510101,"alpha":106.29218142,"beta":8... | 0.59482 | 0.632564 | [
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0.045483461... | 1 | 1 | 0.599813 | 1.248302 | 0.636356 | 1.278527 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_767398_P1Cl10 | P1 Cl10 | P2 Cl20 | C2/m | 12 | 0.006878 | 2025-11-20 15:26:11 | 1,064 | 1.52594 | 1.269162 | 1.329766 | 0.256778 | 0.060603 | 0.196175 | 0.256778 | -26.090034 | 0.340872 | 0.34507 | 0.365892 | -26.487164 | 0.039202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.569356176815222, -0.142983733022862, 0.4174590004788225], [0.2168928682436387, 7.163809926528357, 2.0678539988204507], [-0.2075788513799515, -0.0538704283128868, 7.441382672554913]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.569356176815222, -0.14298373302286196, 0.4174590004788225], [0.21689286824363874, 7.163809926528357, 2.0678539988204507], [-0.20757885137995152, -0.0538704283128868, 7.441382672554913]], "pbc": [true, true, true], "a"... | 0.350611 | 0.365892 | [
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-0.12053... | 6 | 6 | 0.487269 | 0.093499 | 0.440051 | 0.094074 | mattergen | mattergen_base |
mtgn_3563890_P4S8 | P4 S8 | P8 S16 | Cm | 8 | 0.003022 | 2025-11-20 14:48:41 | 1,064 | 2.601858 | 2.365411 | 2.451422 | 0.236447 | 0.086012 | 0.150435 | 0.236447 | -56.300491 | 0.019044 | 0.008223 | 0.01648 | -56.209286 | 0.031914 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.334644023860217, -0.0015357692505229, 0.0061002339796973], [-3.1499426662699537, 6.6022405671650874, -2.0402832110826585], [-0.0066630720654825, -0.0805390202598252, 8.298270060290589]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.334644023860217, -0.0015357692505228939, 0.006100233979697317], [-3.1499426662699537, 6.6022405671650874, -2.0402832110826585], [-0.00666307206548249, -0.08053902025982523, 8.298270060290589]], "pbc": [true, true, tru... | 0.014582 | 0.019044 | [
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-0.02502268... | 6 | 6 | 0.329941 | 0.039974 | 0.336257 | 0.040581 | mattergen | mattergen_base |
mtgn_3393090_La6Te8 | La6 Te8 | La6 Te8 | P2_1/m | 11 | 0.002286 | 2025-11-20 18:42:00 | 1,064 | 1.907158 | 2.389072 | 2.009865 | 0.481914 | 0.379207 | 0.102707 | 0.481914 | -76.58389 | 0.401435 | 0.191476 | 0.636834 | -76.780663 | 0.008065 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.61413970857253, -0.0029725543597187, 0.0046343652796239], [0.0070233529970639, 8.387688193113854, -1.375975077063716], [-0.010877112737999, -0.0077746976289419, 13.027695278244233]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.61413970857253, -0.0029725543597186716, 0.004634365279623926], [0.007023352997063855, 8.387688193113854, -1.375975077063716], [-0.010877112737999026, -0.0077746976289419486, 13.027695278244233]], "pbc": [true, true, t... | 0.409915 | 0.636834 | [
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0.05766188... | 6 | 6 | 0.209916 | 0.445481 | 0.21061 | 0.452358 | mattergen | mattergen_base |
mtgn_990334_Ni4Se4 | Ni4 Se4 | Ni4 Se4 | P2_1/c | 14 | 0.001588 | 2025-11-20 23:05:52 | 1,064 | 3.875449 | 3.993719 | 5.009551 | 0.118271 | 1.015831 | 1.134102 | 1.134102 | -38.069218 | 3.451768 | 4.851443 | 3.825153 | -39.220749 | 0.005079 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.048699988688836, 0.0008348786562841, 0.0034544566627606], [1.4621444111980797, 5.33267898362135, 0.007574300306913], [-0.0038819018832212, -0.0073352254206457, 5.894081130641471]], "pbc": [true, true, true], "a": 4.04... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.048699988688836, 0.0008348786562840638, 0.003454456662760564], [1.4621444111980797, 5.33267898362135, 0.0075743003069129655], [-0.0038819018832212224, -0.007335225420645731, 5.894081130641471]], "pbc": [true, true, tr... | 4.042788 | 4.851443 | [
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0.14370274837... | 6 | 6 | 0.98506 | 0.260952 | 0.991543 | 0.26051 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-fe7782c5a3f84b17a2aca6b8db5b184c | K4 S6 | K4 S6 | P2_1/m | 11 | -0.000917 | 2025-11-20 23:09:33 | 1,064 | 1.860252 | 2.399554 | 1.914069 | 0.539302 | 0.485485 | 0.053817 | 0.539302 | -36.789247 | 0.006101 | 0.016107 | 0.007732 | -37.056992 | 0.045113 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.573220314938894, 0.0, -0.9755782847311767], [0.0007525847875794, 7.12976420371028, -0.0012327362154013], [0.0, 0.0, 9.26341944]], "pbc": [true, true, true], "a": 4.676119870000001, "b": 7.129764350000001, "c": 9.26341... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.573220314938894,0.0,-0.9755782847311767],[0.0007525847875793659,7.12976420371028,-0.0012327362154012928],[0.0,0.0,9.26341944]],"pbc":[true,true,true],"a":4.676119870000001,"b":7.129764350000001,"c":9.26341944,"alpha":90.00990... | 0.00998 | 0.016107 | [
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-0.... | 6 | 6 | 0.273255 | 0.0048 | 0.272663 | 0.000804 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1055787_Nb12S4 | Nb12 S4 | Nb24 S8 | I-42m | 121 | 0.000542 | 2025-11-20 20:08:11 | 1,064 | 5.650606 | 5.627167 | 5.604772 | 0.02344 | 0.022395 | 0.045834 | 0.045834 | -146.911178 | 4.524948 | 4.361973 | 4.452232 | -145.172516 | 0.006502 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.729581865653169, -0.0042296560626164, 1.6351982147217565], [2.3661196462088303, 7.286127285411288, 0.8307589280000712], [-0.0181513702135293, -0.0141778881801675, 7.705757225983023]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.729581865653169, -0.004229656062616375, 1.6351982147217565], [2.3661196462088303, 7.286127285411288, 0.8307589280000712], [-0.018151370213529326, -0.014177888180167542, 7.705757225983023]], "pbc": [true, true, true], ... | 4.446384 | 4.524948 | [
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0.0821029108422... | 6 | 6 | 1.015638 | 3.10937 | 1.014897 | 3.103491 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-5306a171deb04cefb66599a204b88465 | Na1 Xe1 | Na2 Xe2 | Cm | 8 | null | 2025-11-20 23:03:09 | 1,064 | 1.458513 | 1.606636 | 2.066663 | 0.148123 | 0.460028 | 0.608151 | 0.608151 | -0.779757 | 0.007713 | 0.016681 | 0.041202 | -1.547275 | 0.132834 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.241973624495613, 0.0, -1.4046046440979894], [-2.6779812288272495, 3.4227209108322523, -0.9558437179460094], [0.0, 0.0, 8.3638894]], "pbc": [true, true, true], "a": 4.46847339, "b": 4.44974596, "c": 8.3638894, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.241973624495613,0.0,-1.4046046440979894],[-2.6779812288272495,3.4227209108322523,-0.9558437179460094],[0.0,0.0,8.3638894]],"pbc":[true,true,true],"a":4.46847339,"b":4.44974596,"c":8.3638894,"alpha":102.40429877,"beta":108.320... | 0.021865 | 0.041202 | [
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-0.059738720... | 6 | 6 | 0.410009 | 0.164548 | 0.411767 | 0.166084 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1058773_Cr2Te7 | Cr2 Te7 | Cr4 Te14 | C2/m | 12 | 0.002266 | 2025-11-20 23:53:20 | 1,064 | 3.367038 | 3.939449 | 3.924398 | 0.57241 | 0.01505 | 0.55736 | 0.57241 | -40.247217 | 3.022374 | 2.279837 | 2.878594 | -42.112213 | 0.098241 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.016196066392507, -0.0003593525479494, -0.0003365859130127], [-2.0076267997433006, 7.251238918375918, -1.3066959450346551], [0.0012767499887474, -0.4717257839903798, 9.462085320043904]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.016196066392507, -0.0003593525479494065, -0.00033658591301272237], [-2.0076267997433006, 7.251238918375918, -1.3066959450346551], [0.001276749988747411, -0.4717257839903798, 9.462085320043904]], "pbc": [true, true, tr... | 2.726935 | 3.022374 | [
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0.0578157692... | 6 | 6 | 1.796983 | 0.845529 | 1.808905 | 0.897351 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_626307_Nb5As4 | Nb5 As4 | Nb10 As8 | I4/m | 87 | 0.000008 | 2025-11-21 00:27:18 | 1,064 | 4.470228 | 4.25763 | 4.3668 | 0.212598 | 0.10917 | 0.103428 | 0.212598 | -75.390312 | 4.879717 | 3.012908 | 2.938868 | -74.704636 | 0.002831 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.3500040570991954, -0.0003532574273501, -0.8190674968312938], [-1.6711088027705574, -7.0550250904451755, -0.4154874698801982], [-3.3532029815056066, -0.0063033060195081, 6.4471278405500385]], "pbc": [true, true, true]... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.3500040570991954, -0.00035325742735005703, -0.8190674968312938], [-1.6711088027705574, -7.0550250904451755, -0.41548746988019825], [-3.3532029815056066, -0.006303306019508139, 6.4471278405500385]], "pbc": [true, true... | 3.610498 | 4.879717 | [
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0.09046... | 6 | 6 | 0.490496 | 2.543163 | 0.492698 | 2.536339 | mattergen | chemical_system_energy_above_hull |
mtgn_3343670_La4Sb8 | La4 Sb8 | La8 Sb16 | I4_1/amd | 141 | 0.000077 | 2025-11-21 00:27:56 | 1,064 | 3.721362 | 3.71649 | 3.859127 | 0.004872 | 0.142636 | 0.137765 | 0.142636 | -63.121707 | 3.567511 | 3.573654 | 2.542648 | -63.187737 | 0.004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.491527937116393, -0.000874784813453, 0.5735632641973626], [-0.0728358444069624, 4.49234915431284, 0.5778432126331338], [0.0066997652131622, -0.0051607565065567, 17.7555893720322]], "pbc": [true, true, true], "a": 4.52... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.491527937116393, -0.0008747848134529895, 0.5735632641973626], [-0.0728358444069624, 4.49234915431284, 0.5778432126331338], [0.006699765213162199, -0.005160756506556721, 17.7555893720322]], "pbc": [true, true, true], "... | 3.227938 | 3.573654 | [
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0.0417... | 6 | 6 | 0.912792 | 2.65059 | 0.915467 | 2.647273 | mattergen | mattergen_base |
cd-251023-c3ca67f3a36041288469ff946a29179b | Rb1 B3 S6 | Rb1 B3 S6 | P1 | 1 | 0.004363 | 2025-11-20 18:21:24 | 1,064 | 1.838591 | 1.791652 | 2.100177 | 0.046939 | 0.308525 | 0.261585 | 0.308525 | -51.286131 | 0.004297 | 0.004102 | 0.006547 | -51.173954 | 0.016337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.421739907994744, 0.0, 0.6295875382576528], [-2.7478102927868076, 6.104989726258478, -0.7201735727267556], [0.0, 0.0, 8.00971798]], "pbc": [true, true, true], "a": 6.45252849, "b": 6.73349916, "c": 8.00971798, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.421739907994744,0.0,0.6295875382576528],[-2.7478102927868076,6.104989726258478,-0.7201735727267556],[0.0,0.0,8.00971798]],"pbc":[true,true,true],"a":6.45252849,"b":6.73349916,"c":8.00971798,"alpha":96.13974719,"beta":84.40061... | 0.004982 | 0.006547 | [
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mtgn_3587431_Te6Pt3 | Te6 Pt3 | Te6 Pt3 | R-3m | 166 | 0.000015 | 2025-11-20 23:41:33 | 1,064 | 5.141668 | 5.05751 | 4.329679 | 0.084158 | 0.727831 | 0.811989 | 0.811989 | -40.485935 | 1.971053 | 1.733986 | 1.277427 | -40.629459 | 0.002181 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.901675408255899, -0.0316885977084678, -1.2291484087267084], [-3.767312768209881, 5.777276600475375, -1.246181426354673], [-0.0328915200937537, -0.0637943958539557, 6.37843592278662]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.901675408255899, -0.03168859770846783, -1.2291484087267084], [-3.767312768209881, 5.777276600475375, -1.246181426354673], [-0.032891520093753686, -0.0637943958539557, 6.37843592278662]], "pbc": [true, true, true], "a"... | 1.660822 | 1.971053 | [
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0.15669743646... | [
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0.157211680... | 6 | 6 | 2.025498 | 1.735974 | 2.000967 | 1.724392 | mattergen | mattergen_base |
cd-251023-00b09ec793564de5bd9acc1e8348ff36 | Li1 In1 Ge2 N4 | Li1 In1 Ge2 N4 | P-42m | 111 | null | 2025-11-20 17:52:26 | 1,064 | 2.051667 | 2.053737 | 2.612109 | 0.00207 | 0.558372 | 0.560442 | 0.560442 | -47.717396 | 0.979204 | 0.981089 | 0.022702 | -48.628361 | 0.013207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.48035743948949, 0.0, -0.000306890339512], [0.0009042251741628, 4.481321005054046, -0.0014160242799202], [0.0, 0.0, 4.88329685]], "pbc": [true, true, true], "a": 4.48035745, "b": 4.481321319999999, "c": 4.88329685, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.48035743948949,0.0,-0.00030689033951204623],[0.0009042251741627551,4.481321005054046,-0.001416024279920181],[0.0,0.0,4.88329685]],"pbc":[true,true,true],"a":4.48035745,"b":4.481321319999999,"c":4.88329685,"alpha":90.01810453,... | 0.660998 | 0.981089 | [
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-0.035393... | 2 | 2 | 0.158893 | 0.058643 | 0.16286 | 0.060032 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-62ec16d027024b6a80b4b962bb5d06bd | Ba2 Mo2 N5 | Ba4 Mo4 N10 | Amm2 | 38 | -0.003934 | 2025-11-20 17:36:07 | 1,064 | 3.232016 | 3.056846 | 2.978879 | 0.17517 | 0.077968 | 0.253138 | 0.253138 | -72.712416 | 0.721407 | 0.216121 | 0.221174 | -72.992844 | 0.019104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5693700245594675, 0.0, -0.0020960606750171], [0.008621562179164, 6.558357647794065, 1.6305933188880213], [0.0, 0.0, 6.76006833]], "pbc": [true, true, true], "a": 3.56937064, "b": 6.758029589999999, "c": 6.76006833, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5693700245594675,0.0,-0.002096060675017128],[0.008621562179164013,6.558357647794065,1.6305933188880213],[0.0,0.0,6.76006833]],"pbc":[true,true,true],"a":3.56937064,"b":6.758029589999999,"c":6.76006833,"alpha":76.03776144,"bet... | 0.386234 | 0.721407 | [
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0.... | 6 | 6 | 0.314743 | 0.391246 | 0.324023 | 0.366395 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3301690_Nb2Sb6 | Nb2 Sb6 | Nb2 Sb6 | P-1 | 2 | 0.01197 | 2025-11-20 20:13:37 | 1,064 | 5.559115 | 4.827115 | 5.007423 | 0.732 | 0.180308 | 0.551693 | 0.732 | -45.695408 | 3.162383 | 2.667328 | 2.702089 | -45.834568 | 0.022527 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.317466983043838, -0.0102041603362832, 1.288831601690485], [1.3973462643611891, 5.305956916008917, 0.1318295480506733], [0.066043927521155, 0.2036772865001142, 7.144453067473458]], "pbc": [true, true, true], "a": 5.471... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.31680317272428, -0.01018997730277471, 1.2883823561745933], [1.3971651157738725, 5.305144540811089, 0.13186323739099193], [0.06574731338878201, 0.20379955834450583, 7.14315570492926]], "pbc": [true, true, true], "a": 5... | 2.843933 | 3.162383 | [
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0.06514209976... | 6 | 6 | 1.374519 | 3.747981 | 1.403676 | 3.733441 | mattergen | mattergen_base |
cd-251023-d6ec593a94cd448cbeec9def3f8d0cfe | K4 As2 S5 | K4 As2 S5 | P1 | 1 | 0.001362 | 2025-11-21 00:08:20 | 1,064 | 2.082886 | 2.296093 | 2.224908 | 0.213207 | 0.071185 | 0.142022 | 0.213207 | -43.215751 | 0.010586 | 0.011955 | 0.010742 | -43.488777 | 0.042442 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.753181750850261, 0.0, -0.9706573748895778], [-0.6474883910355187, 6.972365013987333, 2.4686261541517758], [0.0, 0.0, 10.74028603]], "pbc": [true, true, true], "a": 4.85127947, "b": 7.42477139, "c": 10.74028603, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.753181750850261,0.0,-0.9706573748895778],[-0.6474883910355187,6.972365013987333,2.4686261541517758],[0.0,0.0,10.74028603]],"pbc":[true,true,true],"a":4.85127947,"b":7.42477139,"c":10.74028603,"alpha":70.58031704,"beta":101.54... | 0.011094 | 0.011955 | [
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... | 6 | 6 | 0.126714 | 0.085845 | 0.119254 | 0.08528 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-8f1473a53d1c43279862be742aacc917 | Cs3 Ge2 As2 Se2 | Cs6 Ge4 As4 Se4 | C2/m | 12 | 0.001637 | 2025-11-20 17:32:33 | 1,064 | 3.268019 | 2.711758 | 3.043029 | 0.556262 | 0.331271 | 0.22499 | 0.556262 | -33.438181 | 0.22327 | 0.041578 | 0.220964 | -33.728226 | 0.037382 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.317700548164083, 0.0, 0.0159747560103308], [-2.1642163942229433, 8.082592972603539, -1.890049960870157], [0.0, 0.0, 9.36861192]], "pbc": [true, true, true], "a": 4.3177301, "b": 8.578136779999998, "c": 9.36861192, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.317700548164083,0.0,0.01597475601033083],[-2.1642163942229433,8.082592972603539,-1.890049960870157],[0.0,0.0,9.36861192]],"pbc":[true,true,true],"a":4.3177301,"b":8.578136779999998,"c":9.36861192,"alpha":102.72861536999999,"b... | 0.161937 | 0.22327 | [
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-0.0272... | 1 | 1 | 0.419127 | 0.246842 | 0.406027 | 0.263375 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_793026_La2Te2 | La2 Te2 | La6 Te6 | R3m | 160 | 0.007967 | 2025-11-20 17:24:48 | 1,064 | 1.610243 | 1.658537 | 1.916534 | 0.048294 | 0.257997 | 0.306291 | 0.306291 | -22.266601 | 2.897047 | 2.87006 | 3.455301 | -22.396137 | 0.001114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.284657302576999, -0.0003735554426316, 1.175044325253506], [1.9812194335689244, 3.799620572482787, 1.1741424211732285], [-0.0288413258571396, -0.0155196888818474, 8.502396536625708]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.284657302576999, -0.0003735554426315956, 1.175044325253506], [1.9812194335689244, 3.799620572482787, 1.1741424211732285], [-0.028841325857139558, -0.01551968888184738, 8.502396536625708]], "pbc": [true, true, true], "... | 3.074136 | 3.455301 | [
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0.043129607... | 6 | 6 | 0.205583 | 1.01218 | 0.205022 | 1.009948 | mattergen | mattergen_base |
cd-251023-e6fc8d56d2084497a93d3808f7971919 | K6 Mo2 S8 | K6 Mo2 S8 | Pmn2_1 | 31 | 0.00083 | 2025-11-20 18:10:21 | 1,064 | 2.126796 | 2.167965 | 2.043593 | 0.041169 | 0.124372 | 0.083203 | 0.124372 | -76.512436 | 0.357439 | 0.109873 | 0.196908 | -76.805817 | 0.015288 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.51126807732458, 0.0, 0.0111546788190103], [0.0066110646367764, 7.31067594039086, -0.0060946054784878], [0.0, 0.0, 9.42472952]], "pbc": [true, true, true], "a": 7.51127636, "b": 7.31068147, "c": 9.42472952, "alpha": 90... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.51126807732458,0.0,0.011154678819010343],[0.006611064636776382,7.31067594039086,-0.006094605478487836],[0.0,0.0,9.42472952]],"pbc":[true,true,true],"a":7.51127636,"b":7.31068147,"c":9.42472952,"alpha":90.04776507000001,"beta"... | 0.221407 | 0.357439 | [
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0.017880... | 6 | 6 | 0.072873 | 0.058612 | 0.071213 | 0.059862 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-d93afd29a0c44fd7abad84bf91bad781 | Ne1 Te1 | Ne2 Te2 | C2/m | 12 | null | 2025-11-20 18:38:21 | 1,064 | 0.626793 | 1.185604 | 0.745022 | 0.558811 | 0.440582 | 0.118229 | 0.558811 | -1.390703 | 0.781837 | 0.261259 | 0.778433 | -3.299862 | 0.080604 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.981502855310482, 0.0, -3.285987899988059], [-2.2570728896402787, 1.5064600926979148, 5.364096240456392], [0.0, 0.0, 11.28456903]], "pbc": [true, true, true], "a": 5.16237169, "b": 6.01143315, "c": 11.28456903, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.981502855310482,0.0,-3.285987899988059],[-2.2570728896402787,1.5064600926979148,5.364096240456392],[0.0,0.0,11.28456903]],"pbc":[true,true,true],"a":5.16237169,"b":6.01143315,"c":11.28456903,"alpha":26.834303990000002,"beta":... | 0.607177 | 0.781837 | [
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0.03564777... | 6 | 6 | 0.450482 | 0.257279 | 0.449327 | 0.256955 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-ee02a6d08c0945fea84a69077c719a21 | B2 N2 | B2 N2 | P1 | 1 | -0.000071 | 2025-11-20 23:55:20 | 1,064 | 1.490572 | 1.497533 | 1.281952 | 0.006961 | 0.215581 | 0.20862 | 0.215581 | -35.195527 | 0.002046 | 0.00207 | 0.000585 | -35.135838 | 0.000071 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.411357026919674, 0.0, 0.7071233252956055], [-1.3386071243693665, 2.1246665340735325, 0.0988171725529485], [0.0, 0.0, 21.82102081]], "pbc": [true, true, true], "a": 2.51289994, "b": 2.51313385, "c": 21.82102081, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.411357026919674,0.0,0.7071233252956055],[-1.3386071243693665,2.1246665340735325,0.09881717255294854],[0.0,0.0,21.82102081]],"pbc":[true,true,true],"a":2.51289994,"b":2.51313385,"c":21.82102081,"alpha":87.74653193,"beta":73.65... | 0.001567 | 0.00207 | [
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0.031540382... | 2 | 2 | 0.363879 | 0.010277 | 0.363879 | 0.010277 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-a582d25005b3484c83c65f60a3ac7115 | Na2 Ge2 S4 | Na2 Ge2 S4 | P2/m | 10 | 0.000737 | 2025-11-20 23:57:29 | 1,064 | 2.456732 | 2.603423 | 2.52546 | 0.146691 | 0.077963 | 0.068728 | 0.146691 | -33.626782 | 0.141183 | 0.020319 | 0.052446 | -34.06271 | 0.010411 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6572548392527446, 0.0, 0.0002803763616055], [-0.0007728246173094, 6.8167051397662055, -0.8062331645872118], [0.0, 0.0, 7.78481325]], "pbc": [true, true, true], "a": 3.65725485, "b": 6.86421747, "c": 7.78481325, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6572548392527446,0.0,0.00028037636160551093],[-0.0007728246173094245,6.8167051397662055,-0.8062331645872118],[0.0,0.0,7.78481325]],"pbc":[true,true,true],"a":3.65725485,"b":6.86421747,"c":7.78481325,"alpha":96.74521664,"beta"... | 0.071316 | 0.141183 | [
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0... | 6 | 6 | 0.13314 | 0.123672 | 0.131718 | 0.122824 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_560824_Te2Se4 | Te2 Se4 | Te6 Se12 | R-3m | 166 | -0.000023 | 2025-11-20 20:06:51 | 1,064 | 5.890228 | 6.034252 | 4.376737 | 0.144024 | 1.657515 | 1.513491 | 1.657515 | -20.368758 | 1.171788 | 1.237859 | 0.663645 | -20.089401 | 0.002519 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9303555528965597, 0.011149544376171, 0.5565143532695745], [1.9028041681721988, 3.4367695057338095, 0.5618245610885506], [0.0204595318070735, 0.006359816791442, 13.253071275539469]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9303555528965597, 0.011149544376171008, 0.5565143532695745], [1.9028041681721988, 3.4367695057338095, 0.5618245610885506], [0.020459531807073467, 0.00635981679144205, 13.253071275539469]], "pbc": [true, true, true], "... | 1.024431 | 1.237859 | [
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0.05502522... | 6 | 6 | 0.840902 | 1.30791 | 0.853714 | 1.294676 | mattergen | chemical_system_energy_above_hull |
mtgn_994543_Mn1S2 | Mn1 S2 | Mn3 S6 | R-3m | 166 | -0.001097 | 2025-11-20 23:29:28 | 1,064 | 2.075238 | 2.090894 | 2.070944 | 0.015656 | 0.01995 | 0.004294 | 0.01995 | -17.949807 | 4.169474 | 4.23362 | 0.845701 | -19.086937 | 0.011917 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.242176127749053, 0.006011264807978, 0.8268438012277335], [1.5106406145374562, 2.869149014816073, 0.8252498948498014], [0.0652568546234573, 0.0380274473382468, 6.463431810238814]], "pbc": [true, true, true], "a": 3.345... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.242176127749053, 0.006011264807977969, 0.8268438012277335], [1.5106406145374562, 2.869149014816073, 0.8252498948498014], [0.06525685462345727, 0.038027447338246846, 6.463431810238814]], "pbc": [true, true, true], "a":... | 3.082932 | 4.23362 | [
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0.09646483... | 6 | 6 | 0.536806 | -0.005993 | 0.601169 | -0.006776 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3177429_Co6S8 | Co6 S8 | Co6 S8 | P2_1/m | 11 | 0.005503 | 2025-11-20 17:32:41 | 1,064 | 5.591557 | 4.92026 | 4.11665 | 0.671297 | 0.80361 | 1.474907 | 1.474907 | -80.109127 | 4.437342 | 3.125821 | 3.286884 | -80.664688 | 0.010717 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.335365287394027, -0.001887237645965, 0.001006911918824], [0.0050841698283629, 7.7154873264483355, -2.7617109811630667], [-0.002212586866326, -0.0211788226279081, 8.189730023549464]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.335365287394027, -0.0018872376459649913, 0.0010069119188239688], [0.005084169828362895, 7.7154873264483355, -2.7617109811630667], [-0.002212586866326049, -0.021178822627908076, 8.189730023549464]], "pbc": [true, true,... | 3.616682 | 4.437342 | [
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0.0516... | 6 | 6 | 0.73529 | 0.226762 | 0.747705 | 0.229065 | mattergen | mattergen_base |
cd-251023-d26c87b26008407c8fa7fde4a724f94a | Rb3 Sb1 S3 | Rb3 Sb1 S3 | P1 | 1 | 0.00883 | 2025-11-20 17:29:36 | 1,064 | 2.013031 | 2.157992 | 2.175945 | 0.144961 | 0.017953 | 0.162914 | 0.162914 | -25.420963 | 0.009712 | 0.011353 | 0.011719 | -25.74058 | 0.020391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8293392920703155, 0.0, -0.8558190317595055], [-1.0356642985551425, 7.373272894402145, -1.8808550205953647], [0.0, 0.0, 7.89488371]], "pbc": [true, true, true], "a": 4.904583999999999, "b": 7.679542259999999, "c": 7.89... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.8293392920703155,0.0,-0.8558190317595055],[-1.0356642985551425,7.373272894402145,-1.8808550205953647],[0.0,0.0,7.89488371]],"pbc":[true,true,true],"a":4.904583999999999,"b":7.679542259999999,"c":7.89488371,"alpha":104.1769639... | 0.010928 | 0.011719 | [
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-0.... | 6 | 6 | 0.215096 | 0.167387 | 0.214873 | 0.168528 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3412739_Cs2In4 | Cs2 In4 | Cs2 In4 | P2_1/m | 11 | 0.000016 | 2025-11-20 23:59:24 | 1,064 | 1.694493 | 2.756346 | 3.854603 | 1.061853 | 1.098256 | 2.16011 | 2.16011 | -12.588987 | 4.754283 | 3.68983 | 0.6771 | -13.451305 | 0.032922 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.013993533154484, 0.0013287097720919, 0.0047873020222824], [-0.000694201318219, 5.02694188728847, -0.105671226819841], [-0.0035694838873512, 0.0248433281007558, 9.810369490371292]], "pbc": [true, true, true], "a": 5.01... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.013993533154484, 0.0013287097720919299, 0.004787302022282442], [-0.0006942013182189636, 5.02694188728847, -0.10567122681984104], [-0.003569483887351166, 0.02484332810075579, 9.810369490371292]], "pbc": [true, true, tr... | 3.040404 | 4.754283 | [
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-0.15... | 6 | 6 | 0.823786 | 1.425023 | 0.85528 | 1.332453 | mattergen | mattergen_base |
cd-251023-96bbdee1a22f4d90bdce4dc141f8c037 | Rb3 Hg1 B1 S4 | Rb3 Hg1 B1 S4 | Pm | 6 | 0.005054 | 2025-11-21 00:20:52 | 1,064 | 1.801225 | 2.207553 | 2.226145 | 0.406327 | 0.018593 | 0.42492 | 0.42492 | -33.589931 | 0.003553 | 0.0094 | 0.011073 | -33.81488 | 0.050597 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.509212850794992, 0.0, 0.0045930329892208], [-0.0146874576640715, 7.4695620356538415, -0.5416633851900371], [0.0, 0.0, 8.83006551]], "pbc": [true, true, true], "a": 4.50921519, "b": 7.48919034, "c": 8.83006551, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.509212850794992,0.0,0.004593032989220792],[-0.01468745766407151,7.4695620356538415,-0.5416633851900371],[0.0,0.0,8.83006551]],"pbc":[true,true,true],"a":4.50921519,"b":7.48919034,"c":8.83006551,"alpha":94.14759754,"beta":89.9... | 0.008009 | 0.011073 | [
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... | 6 | 6 | 0.318485 | 0.058344 | 0.324873 | 0.06004 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-5caa423b38eb4e6eaa1b6265b60137e8 | B2 Se3 S1 | B2 Se3 S1 | P1 | 1 | 0.003619 | 2025-11-21 00:24:15 | 1,064 | 2.683107 | 2.218079 | 2.054964 | 0.465029 | 0.163115 | 0.628144 | 0.628144 | -28.694594 | 1.431176 | 0.117782 | 0.066157 | -28.909109 | 0.034033 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.98714960723993, 0.0, 0.0664439077947814], [1.207048162738964, 7.137052520162384, -1.7015215341649585], [0.0, 0.0, 7.57612604]], "pbc": [true, true, true], "a": 2.9878884799999996, "b": 7.43570168, "c": 7.57612604, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.98714960723993,0.0,0.06644390779478142],[1.207048162738964,7.137052520162384,-1.7015215341649585],[0.0,0.0,7.57612604]],"pbc":[true,true,true],"a":2.9878884799999996,"b":7.43570168,"c":7.57612604,"alpha":103.22827726000001,"b... | 0.538372 | 1.431176 | [
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-0.0004... | 6 | 6 | 0.719645 | 0.113598 | 0.744459 | 0.128671 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_878521_Nb7Ru1 | Nb7 Ru1 | Nb14 Ru2 | Cmmm | 65 | 0.000031 | 2025-11-21 00:22:46 | 1,064 | 4.640042 | 5.306361 | 5.022098 | 0.666318 | 0.284263 | 0.382056 | 0.666318 | -81.704022 | 3.814459 | 3.709011 | 3.919448 | -80.928253 | 0.003484 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630856266824309, 0.0015435877828468, -0.0009739034432005], [-0.0025580450271709, 5.354217010536499, -1.905356475425078], [0.0008887237838767, 0.0189755423979005, 5.683284391345222]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630856266824309, 0.0015435877828468348, -0.0009739034432005228], [-0.0025580450271709323, 5.354217010536499, -1.905356475425078], [0.0008887237838767184, 0.018975542397900464, 5.683284391345222]], "pbc": [true, true, ... | 3.814306 | 3.919448 | [
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mtgn_1049343_Nb2Te9 | Nb2 Te9 | Nb4 Te18 | C2/m | 12 | 0.005869 | 2025-11-21 00:15:53 | 1,064 | 4.607276 | 4.579072 | 4.088941 | 0.028205 | 0.490131 | 0.518336 | 0.518336 | -50.436345 | 4.123239 | 2.548901 | 3.333577 | -50.450039 | 0.023735 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.247132301910848, 0.0029391139064827, 0.8774923198727012], [0.2286091469244999, 7.575893024911023, -1.1344360342034907], [0.1370528284914053, 0.2609575827241296, 10.051991462908095]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.247132301910848, 0.0029391139064826833, 0.8774923198727012], [0.22860914692449988, 7.575893024911023, -1.1344360342034907], [0.13705282849140532, 0.26095758272412956, 10.051991462908095]], "pbc": [true, true, true], "... | 3.335239 | 4.123239 | [
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0.11288662... | 6 | 6 | 2.796513 | 2.996369 | 2.7727 | 3.001042 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3529793_Co2Te7 | Co2 Te7 | Co4 Te14 | C2/m | 12 | 0.002305 | 2025-11-20 18:59:42 | 1,064 | 4.470084 | 5.525704 | 4.39232 | 1.05562 | 1.133384 | 0.077765 | 1.133384 | -36.890246 | 3.483066 | 2.863617 | 1.820541 | -37.03244 | 0.012705 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9000048791377444, 0.0001513437752757, 0.0013483771759356], [-1.9495941321508194, 5.988363911447695, -2.9559846867706843], [-0.0027258015756547, -0.3712603470285124, 11.020292551083186]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9000048791377444, 0.00015134377527566478, 0.0013483771759355762], [-1.9495941321508194, 5.988363911447695, -2.9559846867706843], [-0.002725801575654748, -0.3712603470285124, 11.020292551083186]], "pbc": [true, true, t... | 2.722408 | 3.483066 | [
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0.0917125215... | 6 | 6 | 1.079256 | 0.944856 | 1.123918 | 0.949764 | mattergen | mattergen_base |
mtgn_1039972_Cr2Te4 | Cr2 Te4 | Cr6 Te12 | R-3m | 166 | 0.000014 | 2025-11-20 19:45:03 | 1,064 | 2.787907 | 2.754468 | 3.165647 | 0.033439 | 0.411179 | 0.377739 | 0.411179 | -30.715675 | 3.833449 | 3.815219 | 1.290589 | -33.075745 | 0.001567 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.824895236921702, -0.0065434530996325, 0.5750122444270342], [1.8712363864481798, 3.335172791479248, 0.5717557904139063], [0.0221782787599709, 0.0088576748732194, 12.9218902701568]], "pbc": [true, true, true], "a": 3.86... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.824895236921702, -0.006543453099632472, 0.5750122444270342], [1.8712363864481798, 3.335172791479248, 0.5717557904139063], [0.022178278759970943, 0.008857674873219406, 12.9218902701568]], "pbc": [true, true, true], "a"... | 2.979752 | 3.833449 | [
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0.045637... | 6 | 6 | 1.076489 | 0.406775 | 1.070843 | 0.406009 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-9b4731520b52474080e7dab08ec2d151 | K3 N1 O4 | K9 N3 O12 | R3m | 160 | -0.000992 | 2025-11-20 17:42:08 | 1,064 | 1.316941 | 1.31124 | 1.309782 | 0.005701 | 0.001458 | 0.007159 | 0.007159 | -39.430028 | 0.135769 | 0.136931 | 0.13758 | -39.807014 | 0.038925 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.386834279281217, 0.0, -0.0071917575076366], [-0.0186336621851797, 5.389512174800974, -0.0068580560078428], [0.0, 0.0, 5.38890434]], "pbc": [true, true, true], "a": 5.38683908, "b": 5.389548750000001, "c": 5.38890434, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.386834279281217,0.0,-0.007191757507636598],[-0.01863366218517975,5.389512174800974,-0.00685805600784276],[0.0,0.0,5.38890434]],"pbc":[true,true,true],"a":5.38683908,"b":5.389548750000001,"c":5.38890434,"alpha":90.07290736,"be... | 0.13676 | 0.13758 | [
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-0.04... | 7 | 7 | 0.174359 | 0.52915 | 0.17736 | 0.5565 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-911a1c4fc6494f5b82c4190f26ccac54 | Xe4 | Xe4 | Fm-3m | 225 | 0.007038 | 2025-11-20 23:05:45 | 1,064 | 1.542304 | 1.542174 | 1.543049 | 0.00013 | 0.000875 | 0.000745 | 0.000875 | -0.086503 | 0.001037 | 0.001037 | 0.001037 | -0.159157 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.433074526589492, 0.0, -0.0008289677679132], [-0.0104994266594397, 6.421841225597009, -0.0116632907311571], [0.0, 0.0, 6.42934149]], "pbc": [true, true, true], "a": 6.43307458, "b": 6.4218604, "c": 6.42934149, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.433074526589492,0.0,-0.0008289677679131711],[-0.010499426659439743,6.421841225597009,-0.011663290731157058],[0.0,0.0,6.42934149]],"pbc":[true,true,true],"a":6.43307458,"b":6.4218604,"c":6.42934149,"alpha":90.10405983000001,"b... | 0.001037 | 0.001037 | [
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0.0332295284733... | [
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0.0332295269963248... | 6 | 6 | 0.075345 | 0.084971 | 0.075346 | 0.084971 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_989971_Cr4S6 | Cr4 S6 | Cr4 S6 | P2_1/m | 11 | 0.000811 | 2025-11-20 17:55:09 | 1,064 | 3.083493 | 2.925317 | 3.674175 | 0.158176 | 0.748857 | 0.590682 | 0.748857 | -65.860977 | 3.099537 | 2.077518 | 2.976736 | -70.170639 | 0.044583 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4727624208890657, 0.0013880735372304, -0.000299386219565], [-0.0022194312731692, 5.455677045027827, -2.6355814067166508], [0.0009641106864878, 0.079709826371853, 9.351931042211216]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4727624208890657, 0.0013880735372303926, -0.00029938621956496886], [-0.0022194312731692034, 5.455677045027827, -2.6355814067166508], [0.0009641106864878273, 0.07970982637185298, 9.351931042211216]], "pbc": [true, true... | 2.717931 | 3.099537 | [
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0.0211180222... | 6 | 6 | 0.235243 | 0.178606 | 0.292156 | 0.18297 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-d2fa7a2caa8e4231bde9b3141b1f328a | K8 Sn1 As1 S8 | K8 Sn1 As1 S8 | P-4m2 | 115 | 0.00163 | 2025-11-20 17:34:49 | 1,064 | 2.210569 | 2.143205 | 2.141849 | 0.067365 | 0.001356 | 0.068721 | 0.068721 | -67.068094 | 0.034878 | 0.025033 | 0.024815 | -67.962669 | 0.020941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.1417737359733335, 0.0, 0.0138986063979512], [-0.0169994453923203, 9.020811255471203, -0.0024291854987623], [0.0, 0.0, 9.0047891]], "pbc": [true, true, true], "a": 7.14178726, "b": 9.0208276, "c": 9.0047891, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.1417737359733335,0.0,0.013898606397951237],[-0.01699944539232028,9.020811255471203,-0.0024291854987623478],[0.0,0.0,9.0047891]],"pbc":[true,true,true],"a":7.14178726,"b":9.0208276,"c":9.0047891,"alpha":90.01542897,"beta":89.8... | 0.028242 | 0.034878 | [
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-0.00... | 6 | 6 | 0.068797 | 0.057361 | 0.041367 | 0.055581 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
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