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mtgn_3344512_Tl1Cd1I3 | Tl1 Cd1 I3 | Tl2 Cd2 I6 | Cm | 8 | 0.005024 | 2026-01-30 20:30:53 | 1,064 | 2.335362 | 2.338464 | 2.322867 | 0.003102 | 0.015597 | 0.012494 | 0.015597 | -10.591723 | 0.010684 | 0.010648 | 0.01059 | -10.918535 | 0.044712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.342739532070531, -0.0066736393973343, -1.246253593130297], [-0.974221407088784, 6.241197308625067, -3.4210883577126823], [-0.0727508929106474, 0.0632436286510697, 7.915702555162932]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.354124334087933, -0.0055064364784675615, -1.2503212493015288], [-1.0267273619070971, 6.4659940648713965, -3.6129878964790394], [0.020113015459383165, 0.029708778185006904, 8.266717980381252]], "pbc": [true, true, true... | 0.010641 | 0.010684 | [
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0.020421... | 1 | 1 | 0.053278 | 0.044384 | 0.058655 | 0.047516 | mattergen | mattergen_base |
cd-251023-9ba71b3b785f4f719140766b1ec7fe41 | Zn1 Ag1 I3 | Zn1 Ag1 I3 | P1 | 1 | 0.009473 | 2026-01-30 19:54:37 | 1,064 | 2.349421 | 2.465674 | 2.423819 | 0.116253 | 0.041855 | 0.074398 | 0.116253 | -10.475129 | 0.008853 | 0.012147 | 0.010005 | -10.830913 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.123249678152867, 0.2035574380065132, -0.6320894346632513], [-0.0134094919944586, 5.840254673872278, 3.0738322860036535], [0.2917400494799628, -0.1982832930475835, 6.993769637641367]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.236236779331642,0.0,-0.8380954043163318],[-0.43204043862472613,6.291530644256644,3.431685432501084],[0.0,0.0,7.35932963]],"pbc":[true,true,true],"a":4.31834528,"b":7.17958785,"c":7.35932963,"alpha":61.446571369999994,"beta":1... | 0.010335 | 0.012147 | [
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0.06291801... | 1 | 1 | 0.076283 | 0.053602 | 0.055378 | 0.063183 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3597958_Tl1Zn1I3 | Tl1 Zn1 I3 | Tl1 Zn1 I3 | Pm | 6 | 0.005387 | 2026-01-30 22:11:24 | 1,064 | 2.293729 | 2.332937 | 2.304995 | 0.039208 | 0.027942 | 0.011266 | 0.039208 | -10.883534 | 0.009613 | 0.009666 | 0.010043 | -11.280193 | 0.055801 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.332783243552408, -0.0066147939664491, 0.0018725086738099], [-0.0046445987531044, 6.976038872531904, -1.9084504220155918], [-0.0024157050433451, 0.083433760811249, 6.848388412658033]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.409986162059384, -0.0009791339914881037, 0.0018153963430305937], [0.00471527917349406, 7.219335071943422, -2.1592001365723994], [-0.0027209768773048966, -0.04842023330521073, 7.266152688943206]], "pbc": [true, true, t... | 0.009774 | 0.010043 | [
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0.036400049518... | 1 | 1 | 0.033537 | 0.03621 | 0.043562 | 0.043734 | mattergen | mattergen_base |
cd-251023-9b2b06b3fa684ddca25bc7acf8ae8eee | K4 Rb1 Sb1 | K4 Rb1 Sb1 | P4/mmm | 123 | 0.007216 | 2026-01-30 19:45:11 | 1,064 | 2.263018 | 2.264752 | 1.353793 | 0.001734 | 0.910958 | 0.909225 | 0.910958 | -10.424223 | 1.518437 | 1.508775 | 2.587655 | -10.8344 | 0.012034 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.946309360226469, -0.001604698780623, 0.0005153584111533], [0.002672180031795, 5.939272549470588, -0.0026059124000252], [0.0045121714584734, 0.0033088588016377, 11.651684134520838]], "pbc": [true, true, true], "a": 5.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.970965678615276,0.0,-0.001833105872185746],[0.0042783725176496505,5.917470581273803,-0.0043134069330159515],[0.0,0.0,11.68373398]],"pbc":[true,true,true],"a":5.97096596,"b":5.9174736999999995,"c":11.68373398,"alpha":90.041764... | 1.871622 | 2.587655 | [
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mtgn_1289365_Cd2Se2 | Cd2 Se2 | Cd2 Se2 | P6_3mc | 186 | 0.000002 | 2026-01-30 21:53:46 | 1,064 | 2.510187 | 2.510138 | 2.44644 | 0.000048 | 0.063699 | 0.063747 | 0.063747 | -10.962234 | 0.130907 | 0.131128 | 0.144802 | -11.306019 | 0.000597 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.331489895758786, 0.0013622932278461, 0.0012866656970755], [-2.1674378040451097, 3.7525291479348493, 0.0006797729733575], [-0.0022903595593017, -0.0020981100468689, 7.062864721011948]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.400679195172875, 0.0016574703613007312, 0.0010750109632265462], [-2.2018235568289533, 3.8148426946942693, 0.0010278557461206182], [-0.0026981193044270596, -0.0017059238924548214, 7.145667498000495]], "pbc": [true, tru... | 0.135612 | 0.144802 | [
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-0.012103458... | 1 | 1 | 0.089231 | 0.222936 | 0.090274 | 0.23393 | mattergen | mattergen_base |
mtgn_3355302_Li2Se1 | Li2 Se1 | Li8 Se4 | Fm-3m | 225 | 0.000006 | 2026-01-30 20:54:39 | 1,064 | 2.230366 | 2.230276 | 2.2305 | 0.00009 | 0.000224 | 0.000135 | 0.000224 | -11.08584 | 0.005582 | 0.005582 | 0.005582 | -11.1129 | 0.000277 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6056466491198824, -0.003052941744689, 2.087604928844088], [1.2039735521559247, 3.3980686659769646, 2.088849177399531], [-0.0028048077990112, -0.0028294418469655, 4.166442256405927]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6888027191162105, 0.0, 2.139270544052124], [1.2342740484969994, 3.4752340709819327, 2.141251802444458], [0.0, 0.0, 4.2646002769470215]], "pbc": [true, true, true], "a": 4.264240138783019, "b": 4.264462868448788, "c": ... | 0.005582 | 0.005582 | [
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cd-251023-2f8370ecf31d4c6e95daaf0bf8dd6c92 | K1 Rb1 Sb1 Pb1 | K2 Rb2 Sb2 Pb2 | Amm2 | 38 | 0.007394 | 2026-01-30 21:06:27 | 1,064 | 3.909003 | 2.502074 | 2.986455 | 1.40693 | 0.484381 | 0.922549 | 1.40693 | -10.908589 | 0.48868 | 0.459099 | 0.508144 | -11.106707 | 0.012785 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.640738358743429, -0.0145227731527661, 0.0616493302349718], [0.0445201734915524, 5.1852436546715515, -2.0957169431872438], [-0.046534159841353, -0.0877903280210793, 7.179521132935073]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.5668398489337,0.0,0.09228726537498694],[0.045636397901413925,5.273133601253698,-2.0436139106366467],[0.0,0.0,7.22280975]],"pbc":[true,true,true],"a":4.56777223,"b":5.65547332,"c":7.22280975,"alpha":111.18322104000002,"beta":8... | 0.485308 | 0.508144 | [
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-0.06... | 1 | 1 | 1.248734 | 0.62357 | 1.271209 | 0.599822 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3572155_K1Li2Sb1 | K1 Li2 Sb1 | K3 Li6 Sb3 | R3m | 160 | 0.001975 | 2026-01-30 21:57:19 | 1,064 | 3.01178 | 3.039355 | 2.882268 | 0.027575 | 0.157087 | 0.129512 | 0.157087 | -11.183812 | 0.349594 | 0.349252 | 0.119021 | -11.317959 | 0.024675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.442561932505164, 0.000263491140521, 1.7056734740171677], [1.892485430032004, 4.019337610979798, 1.705607601384465], [-0.0150108296688297, -0.0107626913598097, 6.683842287271195]], "pbc": [true, true, true], "a": 4.758... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.491824823602074, 0.001139162927021102, 1.7246678280749912], [1.914131011816395, 4.063311127427301, 1.7249392282843827], [0.015914905008084748, 0.009433708137310138, 6.677264877141007]], "pbc": [true, true, true], "a":... | 0.272622 | 0.349594 | [
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mtgn_6043341_ | Li1 Cd1 Sn2 | Li1 Cd1 Sn2 | P4/mmm | 123 | 0.005021 | 2026-01-30 22:13:26 | 1,064 | 4.17459 | 4.190202 | 1.715217 | 0.015612 | 2.474985 | 2.459372 | 2.474985 | -10.884592 | 4.533619 | 4.535879 | 2.502073 | -11.356878 | 0.000413 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.615536675579988, 0.0178844013053297, -0.0167272661077485], [-0.0180496158267634, 4.615573606775102, -0.0256506632131504], [0.0019651913936434, 0.003102763771948, 4.2993798691454606]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.579383777017125, 0.016248159896966402, -0.011470684305036914], [-0.019402465408785, 4.578978005534812, -0.01757654153696033], [0.007673439335500688, 0.011941935754758482, 4.537519055973519]], "pbc": [true, true, true]... | 3.85719 | 4.535879 | [
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0.04878007... | 1 | 1 | 0.632617 | 3.248135 | 0.633803 | 3.292167 | mattergen | mattergen_base |
mtgn_3612851_Na1Li1Tl1Sb1 | Na1 Li1 Tl1 Sb1 | Na4 Li4 Tl4 Sb4 | F-43m | 216 | 0.006125 | 2026-01-30 20:40:57 | 1,064 | 8.859431 | 8.860538 | 8.856934 | 0.001107 | 0.003604 | 0.002497 | 0.003604 | -10.98862 | 4.097515 | 4.097894 | 4.094018 | -11.101837 | 0.000134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.445062972103113, 0.0057032996359898, 2.5571531684686106], [1.4820756544070017, 4.192405069317681, 2.5529432449142693], [0.0077224531104904, 0.0086740211566748, 5.128439363547061]], "pbc": [true, true, true], "a": 5.12... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.514655469008958, 0.0032811124671794224, 2.5971311461620266], [1.5041160691836, 4.259084863061646, 2.5907577005721913], [0.0066415756701037765, 0.00539695899018894, 5.210704501256862]], "pbc": [true, true, true], "a": ... | 4.096476 | 4.097894 | [
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cd-251029-c510a5f0b8a3400a8118e74a0d141657 | In1 Hg1 Sb1 Te1 | In1 Hg1 Sb1 Te1 | P3m1 | 156 | 0.000743 | 2026-01-30 19:42:13 | 1,064 | 3.878831 | 3.891256 | 4.592734 | 0.012426 | 0.701478 | 0.713903 | 0.713903 | -10.559663 | 1.450837 | 1.424913 | 1.112028 | -10.902771 | 0.002911 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.634063325270883, -0.014806271224193, -0.0105158111180758], [-2.2938508314258312, 4.027613598965538, 0.0168114671611984], [0.0128581305935252, -0.0173220495169639, 7.593446875824794]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.676751611366588,0.0,-0.01857523384161452],[-2.3019935424420797,4.064211142472176,0.030204699000872005],[0.0,0.0,7.6920344]],"pbc":[true,true,true],"a":4.6767885,"b":4.67096337,"c":7.6920344,"alpha":89.62949531,"beta":90.22756... | 1.329259 | 1.450837 | [
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0.00378... | 1 | 1 | 0.441113 | 0.808206 | 0.408376 | 0.855837 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3597982_Rb1Li1I2 | Rb1 Li1 I2 | Rb2 Li2 I4 | Cm | 8 | 0.005966 | 2026-01-30 21:36:37 | 1,064 | 1.840926 | 1.855454 | 1.842854 | 0.014528 | 0.012601 | 0.001927 | 0.014528 | -11.210855 | 0.003178 | 0.003368 | 0.003229 | -11.27899 | 0.007696 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.957780396699107, 0.0011616354629883, -0.091560574367306], [-0.0245386609236388, 4.407079332464005, -1.3837370380572271], [-0.017768528986967, -0.0624149111603922, 7.526200490570139]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.914182129076856, 0.0008049747083966031, -0.08808027570343019], [-0.02629663645660744, 4.531327607227968, -1.420626898638433], [-0.009817159081318584, -0.08359447575332453, 7.66471121055617]], "pbc": [true, true, true]... | 0.003258 | 0.003368 | [
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0.005594... | 1 | 1 | 0.090027 | 0.068951 | 0.077024 | 0.06524 | mattergen | mattergen_base |
cd-251023-ad65530b4097437aa0d74542e36e0274 | Cs1 As2 | Cs2 As4 | Cmmm | 65 | 0.008313 | 2026-01-30 21:10:20 | 1,064 | 2.993089 | 2.58077 | 2.188288 | 0.412319 | 0.392482 | 0.8048 | 0.8048 | -11.098934 | 0.317615 | 0.795848 | 0.052964 | -11.170315 | 0.017722 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.756155054263304, -0.0095866211791481, 0.000556922954812], [-1.8591360159784585, 5.420781842398485, 0.0986698319018485], [-0.0012023034701952, -0.0576960212187543, 5.274131373810528]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9074925065997883,0.0,0.0013791914537660485],[-1.9198214899525243,5.311808025823992,0.15814095598043693],[0.0,0.0,5.30804191]],"pbc":[true,true,true],"a":3.90749275,"b":5.65031217,"c":5.30804191,"alpha":88.39619610000001,"beta... | 0.388809 | 0.795848 | [
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-0.03615... | 1 | 1 | 0.701807 | 0.470288 | 0.667852 | 0.483061 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6020744_ | Rb1 Mg1 Sn2 | Rb1 Mg1 Sn2 | Pmmm | 47 | 0.006791 | 2026-01-30 21:10:09 | 1,064 | 3.714018 | 1.069498 | 4.182752 | 2.64452 | 3.113254 | 0.468734 | 3.113254 | -10.756213 | 1.025587 | 1.2871 | 0.169147 | -11.23659 | 0.010287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.24613742263978, 0.0011288560609094, -0.0001678755868404], [-0.0016533408696844, 3.5657157351946527, 0.0002974988093969], [0.0009132592224847, 0.0004625767700572, 8.08760224630178]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.442478572581539, 0.0010278962188719138, -0.0004420189682166551], [-0.0018057587923252401, 3.4979019520851953, 4.1958020572018786e-05], [0.00044253911953878863, -0.00011964450779718842, 8.438756798189592]], "pbc": [tru... | 0.827278 | 1.2871 | [
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0.029... | 1 | 1 | 0.997672 | 1.229469 | 0.954899 | 1.142489 | mattergen | mattergen_base |
cd-251023-e2147ff66eed432990a0647e86d09be9 | Na1 As2 | Na2 As4 | C2/m | 12 | 0.00773 | 2026-01-30 21:58:25 | 1,064 | 3.8463 | 4.675475 | 3.099864 | 0.829175 | 1.575611 | 0.746436 | 1.575611 | -11.205936 | 0.254803 | 0.906015 | 1.081322 | -11.298456 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.604186467265588, 0.0395050260730643, 0.0246732303281614], [-1.7686426659435708, 4.237575595642388, -0.3321318282990316], [0.0287162960428334, -0.4752100292719272, 4.641548017557261]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.731131151717062,0.0,0.011865935804251326],[-1.8582838729703686,3.5356153394375913,-0.026600927021741175],[0.0,0.0,5.41081791]],"pbc":[true,true,true],"a":3.7311500200000003,"b":3.99430875,"c":5.41081791,"alpha":90.38157594000... | 0.74738 | 1.081322 | [
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0.0259541742117... | 1 | 1 | 1.122438 | 0.692175 | 1.083949 | 0.724281 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-4503e2a7049940f0835cafe9cd61b2ed | Rb1 As2 | Rb2 As4 | C2/m | 12 | 0.006483 | 2026-01-30 21:15:09 | 1,064 | 3.817002 | 3.338897 | 2.270722 | 0.478105 | 1.068175 | 1.54628 | 1.54628 | -11.074782 | 0.722085 | 0.163198 | 0.05899 | -11.225659 | 0.026046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2660603503916965, 0.0327890404171044, -0.4084151393582017], [-3.9428307625372936, 3.4994897321311766, 0.4031662514818687], [0.0101423719978023, -0.0008031452985371, 5.244496256865707]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.5579151978861745,0.0,-0.38783964397324483],[-4.184522065722594,3.6551987502284105,0.3803262235293518],[0.0,0.0,4.91043392]],"pbc":[true,true,true],"a":5.57143078,"b":5.569142740000001,"c":4.91043392,"alpha":86.08412601999999,... | 0.314758 | 0.722085 | [
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0.0031459017... | 1 | 1 | 0.604993 | 0.484499 | 0.675978 | 0.495571 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-9ad06496d8224203be1b15ad44e0da83 | Rb2 I2 | Rb4 I4 | Fm-3m | 225 | 0.00006 | 2026-01-30 20:04:03 | 1,064 | 1.757302 | 1.757558 | 1.757159 | 0.000256 | 0.000398 | 0.000142 | 0.000398 | -10.972806 | 0.002931 | 0.00293 | 0.002931 | -10.966625 | 0.001151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.262601878849823, -0.0007638358401018, 0.0054369534077379], [0.0015309273799867, 5.26930079229265, 0.0140346763868801], [-0.0053193322506992, -0.0250821977644196, 7.451830795201103]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.267770596057909,0.0,0.009200108280310596],[0.002301374106046215,5.306621731382434,0.03191319121928852],[0.0,0.0,7.46487229]],"pbc":[true,true,true],"a":5.26777863,"b":5.306718190000001,"c":7.46487229,"alpha":89.65543635000002... | 0.002931 | 0.002931 | [
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cd-251023-600bf73f62f4425fb901beba8102900d | Cs2 Bi1 Sb1 | Cs4 Bi2 Sb2 | Amm2 | 38 | 0.001771 | 2026-01-30 21:58:40 | 1,064 | 2.32645 | 2.484377 | 2.826039 | 0.157927 | 0.341662 | 0.499589 | 0.499589 | -11.359172 | 0.307357 | 0.095537 | 0.099468 | -11.314774 | 0.016257 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.753181298144313, 0.0015847033125888, -0.0092321308735824], [-0.0060149448100349, 5.6838377197606595, -2.4463398071747924], [-0.0224890922105617, -0.1121574928001135, 7.432840605055721]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.8281605943892,0.0,0.005278673416251014],[-0.015416894536293253,5.657969056124985,-2.426684829874979],[0.0,0.0,7.63693237]],"pbc":[true,true,true],"a":4.82816348,"b":6.15643166,"c":7.63693237,"alpha":113.21426129,"beta":89.937... | 0.167454 | 0.307357 | [
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mtgn_3588951_K1Rb1I2 | K1 Rb1 I2 | K3 Rb3 I6 | R-3m | 166 | 0.000117 | 2026-01-30 20:26:06 | 1,064 | 1.775249 | 1.775221 | 1.776319 | 0.000028 | 0.001098 | 0.00107 | 0.001098 | -11.040701 | 0.002957 | 0.002957 | 0.002956 | -11.087207 | 0.000327 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.923345431865664, -0.0010297857167848, 1.4786854530292122], [2.2416442987171377, 4.383932761446899, 1.483309707602702], [0.0033414563884397, -0.0007747783536257, 8.914995155167736]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.95034752591785, 2.1991480815046564e-05, 1.4862075432202841], [2.2545078490279433, 4.4086632493875975, 1.4920954626951117], [-0.00030536898732510317, -0.0005113233619790842, 8.97254819262696]], "pbc": [true, true, true... | 0.002957 | 0.002957 | [
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-0.002666... | 1 | 1 | 0.142181 | 0.086163 | 0.131708 | 0.08368 | mattergen | mattergen_base |
mtgn_3263755_Rb1Cd1Sn2Hg1 | Rb1 Cd1 Sn2 Hg1 | Rb2 Cd2 Sn4 Hg2 | Imm2 | 44 | 0.004293 | 2026-01-30 19:51:00 | 1,064 | 3.928608 | 4.168003 | 4.416775 | 0.239395 | 0.248772 | 0.488166 | 0.488166 | -10.274203 | 2.757274 | 3.832003 | 3.165817 | -10.904886 | 0.021975 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.474453488494856, -0.013167679036202, -1.5564445255402068], [-0.6162451175198632, 4.768336707084918, -1.7977237930919647], [0.0063382283740982, -0.0338099337766413, 7.248440579212235]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.878497949273311, -0.010119117825815448, -1.6893516576275378], [-0.611337746859736, 4.745726172606172, -1.7841395002909406], [-0.22741840323085463, -0.06044981099056109, 7.203636337198323]], "pbc": [true, true, true], ... | 3.251698 | 3.832003 | [
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0.0082453... | 1 | 1 | 1.558305 | 2.06881 | 1.568906 | 2.084082 | mattergen | mattergen_base |
mtgn_2891565_Tl1Cd1Sn2 | Tl1 Cd1 Sn2 | Tl1 Cd1 Sn2 | P2/m | 10 | 0.008478 | 2026-01-30 20:36:54 | 1,064 | 3.48243 | 3.87791 | 3.385216 | 0.39548 | 0.492694 | 0.097213 | 0.492694 | -10.408092 | 6.054925 | 7.2291 | 4.029403 | -11.078701 | 0.039483 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1367789937436723, -0.0014593102988996, -0.4679126891169617], [-0.000743932514812, 5.204527302323049, -0.0001891599564637], [0.0236772839461775, -0.003118081546961, 6.687620535669193]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.249125327100608, -0.0012548350139309423, -0.5116627185410473], [-0.0006695773146178175, 5.462567246734964, -0.00264603765224324], [-0.10561620121549062, -0.006534796930578767, 6.47459955759556]], "pbc": [true, true, t... | 5.771143 | 7.2291 | [
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0.02927460... | 1 | 1 | 0.694474 | 3.785471 | 0.68538 | 3.893723 | mattergen | mattergen_base |
mtgn_3258718_Na2O1 | Na2 O1 | Na8 O4 | Fm-3m | 225 | 0.000009 | 2026-01-30 21:02:43 | 1,064 | 1.82277 | 1.822715 | 1.822469 | 0.000055 | 0.000247 | 0.000302 | 0.000302 | -11.328827 | 0.009573 | 0.009574 | 0.009575 | -11.225409 | 0.000337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3472858923437494, 0.0018034724588705, 1.9271947614031648], [1.1143372274049466, 3.1565092031157014, 1.9260395344908061], [0.0016146442613538, 0.0020563727311281, 3.8615826631520576]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4213917473648, 0.00042414158135578817, 1.9673623066802846], [1.1379753382903477, 3.2265787802172197, 1.965650989413695], [0.0003454270923421083, 0.0005285273694296093, 3.944334069535768]], "pbc": [true, true, true], "... | 0.009574 | 0.009575 | [
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mtgn_6094505_ | Tl1 Cd2 Sb2 | Tl2 Cd4 Sb4 | C2/m | 12 | 0.006532 | 2026-01-31 06:49:06 | 1,064 | 4.559057 | 4.591567 | 5.1082 | 0.032511 | 0.516633 | 0.549144 | 0.549144 | -11.992397 | 1.666792 | 1.645081 | 2.490584 | -12.439863 | 0.019724 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.517814686482667, 0.0268817293462241, -1.5572888660325346], [-0.5365935635777911, 4.485036242581629, -1.5556952046616332], [0.1021612562763201, 0.1082009437699719, 7.398871803878373]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.573409273919033, 0.0013567668028216886, -1.5997755894452974], [-0.5676696732608258, 4.54132644453004, -1.5946523577195983], [0.041788259648335886, 0.04597108619760184, 7.424609083660953]], "pbc": [true, true, true], "... | 1.934152 | 2.490584 | [
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mtgn_6161518_ | Li3 As1 | Li12 As4 | Fm-3m | 225 | 0.005128 | 2026-01-31 09:29:31 | 1,064 | 3.249641 | 3.249718 | 3.24961 | 0.000077 | 0.000108 | 0.000031 | 0.000108 | -13.115618 | 0.023803 | 0.023817 | 0.023803 | -13.148526 | 0.00024 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6784473236320583, -0.0002484258475288, 2.122293996460741], [1.2275525721733687, 3.4677001815193265, 2.1221040927433714], [0.0009026960516086, 0.0007116954091952, 4.246643811824353]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7689914703369136, 0.0, 2.1747834682464604], [1.2580442423403893, 3.553792953984425, 2.1745269298553467], [0.0, 0.0, 4.35327672958374]], "pbc": [true, true, true], "a": 4.351434227611686, "b": 4.352089962781246, "c": 4... | 0.023808 | 0.023817 | [
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0.02... | 1 | 1 | 0.20228 | 0.250605 | 0.18624 | 0.206942 | mattergen | mattergen_base |
mtgn_4209432_BaCdSn2Hg | Ba1 Cd1 Sn2 Hg1 | Ba2 Cd2 Sn4 Hg2 | I-4m2 | 119 | 0.002215 | 2026-01-31 08:52:30 | 1,064 | 3.566063 | 3.708272 | 3.38849 | 0.142209 | 0.319782 | 0.177573 | 0.319782 | -12.442653 | 3.193213 | 3.073871 | 3.549206 | -13.051382 | 0.009726 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7309205453319985, -0.0166257484258176, -1.8189749299557605], [-0.7130328747226643, 4.673897964421457, -1.8205893300764684], [-0.0750144585495408, -0.0825559254472516, 6.874360497369985]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.636255265362229, -0.0010184883962520586, -1.7810330109621497], [-0.6836160907112813, 4.583403755319677, -1.7824771836062638], [0.09844905173074048, 0.11900381688832008, 7.179297256559835]], "pbc": [true, true, true], ... | 3.272097 | 3.549206 | [
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0.031301... | 1 | 1 | 1.226368 | 2.033856 | 1.197382 | 2.001345 | mattergen | mattergen_base |
mtgn_788655_Sr1Cd2In1Sn1 | Sr1 Cd2 In1 Sn1 | Sr2 Cd4 In2 Sn2 | Imm2 | 44 | 0.003053 | 2026-01-31 01:42:37 | 1,064 | 3.960949 | 3.068705 | 4.518443 | 0.892244 | 1.449737 | 0.557494 | 1.449737 | -11.108359 | 2.079956 | 3.590439 | 3.429246 | -11.784496 | 0.004541 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.368176645528827, 0.0046015006127706, -1.5206714954394585], [-0.5470940306625829, 4.478704977312418, -1.5921496649709872], [0.0221562992542622, -0.0315981933340193, 7.13180757399259]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.451673422679107, 0.00036626440690364824, -1.5448725393258798], [-0.5523118385345267, 4.486090619986002, -1.590052220598967], [0.00501262896274639, -0.008012343010365627, 7.194821749936709]], "pbc": [true, true, true],... | 3.033214 | 3.590439 | [
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-0.03399... | 1 | 1 | 1.358468 | 1.826745 | 1.323684 | 1.772979 | mattergen | mattergen_base |
mtgn_4020901_CsZnCdSn2 | Cs1 Zn1 Cd1 Sn2 | Cs2 Zn2 Cd2 Sn4 | I-4m2 | 119 | 0.006113 | 2026-01-30 23:30:56 | 1,064 | 4.843526 | 4.774959 | 5.065898 | 0.068567 | 0.290939 | 0.222372 | 0.290939 | -10.808655 | 1.212577 | 1.205874 | 1.327751 | -11.590779 | 0.003661 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.660118939653088, 0.0070518708405812, -1.7840400052076664], [-0.6702480066047156, 4.611079241173616, -1.786158778145235], [-0.0046709544959883, -0.0046687086857529, 7.0201867114712755]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.880250351934099, -0.0003498928174379695, -1.8596507986202004], [-0.708940154885424, 4.826312748067788, -1.860246401842917], [-0.17707845538238762, -0.2021990872719041, 6.868673327110728]], "pbc": [true, true, true], "... | 1.248734 | 1.327751 | [
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mtgn_6205100_ | Na1 Li2 As1 | Na4 Li8 As4 | Fm-3m | 225 | 0.005595 | 2026-01-31 04:40:08 | 1,064 | 3.100667 | 3.101474 | 3.100457 | 0.000807 | 0.001016 | 0.00021 | 0.001016 | -12.145732 | 0.028929 | 0.028986 | 0.028915 | -12.157148 | 0.000176 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.851157909953299, -3.96804848645e-05, 2.2220760830848927], [1.2837154403039672, 3.6309604519005165, 2.222587996756652], [0.0007805030216684, -0.0001182800364541, 4.446425021067639]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9663293337196968, -4.1339780759864176e-05, 2.288473432578466], [1.3219402677186614, 3.739985292031955, 2.2892867921651607], [0.0005248074306756738, 3.115035699412905e-05, 4.579771252890909]], "pbc": [true, true, true]... | 0.028944 | 0.028986 | [
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0.026175... | 1 | 1 | 0.172122 | 0.23779 | 0.148082 | 0.158009 | mattergen | mattergen_base |
mtgn_3563955_Ba1O1 | Ba1 O1 | Ba4 O4 | Fm-3m | 225 | 0.006459 | 2026-01-31 02:20:58 | 1,064 | 2.151406 | 2.151383 | 2.151429 | 0.000023 | 0.000046 | 0.000023 | 0.000046 | -11.805695 | 0.006926 | 0.006926 | 0.006926 | -11.832737 | 0.000067 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.416219514621794, -0.0014218545686849, 1.9727360062853685], [1.1394330773486108, 3.219816349996868, 1.9741811834309866], [-0.000217468039844, -0.0017210813947612, 3.9450863080106977]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4393785633191665, -0.0010449919434183273, 1.9866535152656934], [1.1473471066024066, 3.2421348790548725, 1.9884116648377435], [-6.636605982668067e-05, -0.0012540510172392332, 3.9726543981148223]], "pbc": [true, true, t... | 0.006926 | 0.006926 | [
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-0.... | 0 | 0 | 0.039654 | -0.131608 | 0.044224 | -0.141999 | mattergen | mattergen_base |
mtgn_741699_K1Tl1Sb2 | K1 Tl1 Sb2 | K1 Tl1 Sb2 | Pmm2 | 25 | 0.004203 | 2026-01-31 07:11:24 | 1,064 | 4.524254 | 4.650981 | 3.679612 | 0.126727 | 0.971369 | 0.844643 | 0.971369 | -12.302991 | 1.800938 | 2.733262 | 0.513655 | -12.492198 | 0.027305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431873332903432, 0.0004531248069799, 0.0031474599512174], [0.0012242011967387, 5.366086386294691, 0.003691495500756], [-0.0041292334302692, -0.0035859551453126, 5.791863474896607]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.320355343532376, -0.00022234097936740083, 0.0026238978213289623], [0.0002860859700620067, 5.499067469966342, 0.010661273899250978], [-0.005148178224213749, 0.0027026922687305747, 6.359418689744465]], "pbc": [true, tru... | 1.682618 | 2.733262 | [
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-0.007... | 1 | 1 | 1.210435 | 1.40124 | 1.083357 | 1.356001 | mattergen | mattergen_base finetuned on dn (NOEMD) |
cd-251116-151e90acef78405bbc5857d2effef3e8 | K2 Hg1 Te1 Se1 | K2 Hg1 Te1 Se1 | Pmm2 | 25 | 0.004992 | 2026-01-31 08:59:52 | 1,064 | 2.121491 | 2.693949 | 3.497513 | 0.572458 | 0.803564 | 1.376023 | 1.376023 | -12.800044 | 0.037709 | 1.263907 | 0.806287 | -13.086486 | 0.019557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.675904880623168, 0.000248069569735, -0.0003659400319305], [-0.001258407143578, 4.642946067062735, -0.0010574623650537], [0.0004927523987832, -7.39746278456e-05, 8.146687272981335]], "pbc": [true, true, true], "a": 4.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.570739659460945,0.0,-0.0006797070915687013],[-0.0014958437449956398,4.777002887519721,-0.0010630382100650666],[0.0,0.0,8.44703098]],"pbc":[true,true,true],"a":4.570739710000001,"b":4.77700324,"c":8.44703098,"alpha":90.0127501... | 0.702634 | 1.263907 | [
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0.02487... | 1 | 1 | 1.003067 | 0.195996 | 1.053484 | 0.195456 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_4098097_Hg3TeI4 | Hg3 Te1 I4 | Hg3 Te1 I4 | P1 | 1 | -0.000008 | 2026-01-31 06:20:18 | 1,064 | 3.059374 | 3.200751 | 2.997304 | 0.141377 | 0.203447 | 0.06207 | 0.203447 | -11.883904 | 0.293034 | 0.283558 | 0.128182 | -12.373531 | 0.032776 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.744391441986736, 0.0365253767882228, 2.587725123125186], [3.1519534704892775, 7.0335140941324505, 1.1176062033906917], [0.0348138252997347, 0.0741006895404982, 7.756943228545045]], "pbc": [true, true, true], "a": 6.30... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.927424400213971, 0.010850331819360197, 2.6512259878521305], [3.2427318549702564, 7.282393471374061, 1.0928864037640962], [0.002981572796414583, 0.022664347827209465, 8.020894879429076]], "pbc": [true, true, true], "a"... | 0.234925 | 0.293034 | [
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0.07870887... | 1 | 1 | 0.123442 | 0.14923 | 0.136752 | 0.237396 | mattergen | mattergen_base |
mtgn_4140459_Na2SbPb | Na2 Sb1 Pb1 | Na2 Sb1 Pb1 | P4/mmm | 123 | 0.007112 | 2026-01-30 22:44:37 | 1,064 | 8.240711 | 8.236075 | 2.62111 | 0.004636 | 5.614965 | 5.619602 | 5.619602 | -11.434628 | 7.686861 | 7.692687 | 0.450019 | -11.488856 | 0.000193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7546120394684435, -0.0048616304413536, 0.0003988623954804], [0.0054611761646191, 4.755271876629137, 0.0033995450742985], [-0.0006057899879838, -0.0032097320262927, 4.670453794853463]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.827136610202024, -0.0057059445197992584, 0.00046271309885188145], [0.00477355241706847, 4.82719544199351, 0.003072707537746747], [-0.0005634730060018976, -0.003664984344748701, 4.790059140892361]], "pbc": [true, true,... | 5.276522 | 7.692687 | [
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-0.0177... | 1 | 1 | 0.876712 | 1.382565 | 0.755414 | 1.37202 | mattergen | mattergen_base |
mtgn_4055367_K2SnAs | K2 Sn1 As1 | K4 Sn2 As2 | Imm2 | 44 | 0.005979 | 2026-01-31 05:06:42 | 1,064 | 3.715025 | 2.6726 | 3.146103 | 1.042425 | 0.473503 | 0.568922 | 1.042425 | -11.950097 | 0.217051 | 0.323711 | 0.622786 | -12.272463 | 0.010637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9056573297232253, -0.003268612547979, -1.2443759495435571], [-0.764960767388768, 5.066734046465396, -2.4145302611651327], [-0.0180046010281491, 0.0321885691226801, 6.716912077479449]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.915458640057477, -0.0024673500126160945, -1.2454091097486226], [-0.7723715058681773, 5.111060736070907, -2.4371461390159297], [-0.010633485297962824, 0.017363698894353203, 6.745753224094456]], "pbc": [true, true, true... | 0.387849 | 0.622786 | [
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0.03065481509... | 1 | 1 | 1.341805 | 0.488497 | 1.337665 | 0.48441 | mattergen | mattergen_base |
mtgn_611527_K1Tl1Te2 | K1 Tl1 Te2 | K2 Tl2 Te4 | Cm | 8 | 0.004627 | 2026-01-31 02:49:46 | 1,064 | 3.650578 | 3.256234 | 3.408266 | 0.394344 | 0.152033 | 0.242311 | 0.394344 | -11.51506 | 0.642898 | 0.853732 | 0.756426 | -11.797714 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.731204922592487, -0.7762281064557937, -3.341381448266755], [-0.9454019947652503, 4.3326523519678055, -2.0672650697522092], [-0.1152564245329691, 1.6159064545366817, 9.1299504781623]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.164934760482402, -0.5538760357292682, -3.0721535496776915], [-0.9520366994198914, 4.3008836925205784, -2.066144677204717], [-0.023736705265636374, 1.3219570068137707, 8.49429386378295]], "pbc": [true, true, true], "a"... | 0.751019 | 0.853732 | [
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0.01912... | 1 | 1 | 1.082478 | 0.425845 | 1.098581 | 0.429241 | mattergen | mattergen_base finetuned on dn (NOEMD) |
cd-251023-7d2fe09ecbcf44dabcc7c53a39246bec | Y1 Te1 | Y1 Te1 | P-6m2 | 187 | 0.004912 | 2026-01-31 04:55:38 | 1,064 | 4.02928 | 4.027415 | 4.149038 | 0.001865 | 0.121623 | 0.119758 | 0.121623 | -12.229189 | 0.424617 | 0.422343 | 0.381727 | -12.227018 | 0.002368 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.080433993183977, 0.008753440104925, 0.0005051322500947], [-2.051419714500926, 3.5248477609044024, -0.000785418210377], [-0.0010042870562184, 0.0008172028876116, 4.0220454480513785]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.127530690807749,0.0,0.0015450889536237757],[-2.0827194002586604,3.553169203891782,-0.0020386386425087534],[0.0,0.0,4.05056297]],"pbc":[true,true,true],"a":4.127530980000001,"b":4.118584179999999,"c":4.05056297,"alpha":90.0283... | 0.409562 | 0.424617 | [
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0.069136945005... | 1 | 1 | 0.160694 | 0.566241 | 0.112828 | 0.700626 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-cb78b692b21245f9b1ceda36972400b8 | Zn2 Te1 Se1 | Zn2 Te1 Se1 | P-4m2 | 115 | 0.004323 | 2026-01-30 22:34:51 | 1,064 | 2.630479 | 2.629932 | 2.588847 | 0.000547 | 0.041085 | 0.041632 | 0.041632 | -11.103836 | 0.308575 | 0.310711 | 0.777064 | -11.453632 | 0.002857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.172043816960195, 0.0013350896745214, 0.0047243267678436], [-0.0010134977898905, 4.1723779911626195, -0.0015789074810177], [-0.0036816048934806, 0.0001932779132242, 5.8664643551198825]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.20349325099335,0.0,0.007470882369120359],[-0.0023680187694546553,4.206671016723044,-0.0017566447057331333],[0.0,0.0,6.00192265]],"pbc":[true,true,true],"a":4.20349989,"b":4.206672050000001,"c":6.00192265,"alpha":90.0239258800... | 0.46545 | 0.777064 | [
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0.0392... | 1 | 1 | 0.042826 | 0.13397 | 0.045215 | 0.15076 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_6026927_ | Mg1 Cd1 Te2 | Mg1 Cd1 Te2 | P-4m2 | 115 | 0.000054 | 2026-01-30 22:17:14 | 1,064 | 2.901925 | 2.901957 | 2.850948 | 0.000032 | 0.051009 | 0.050977 | 0.051009 | -11.179491 | 0.047624 | 0.047485 | 0.037496 | -11.403737 | 0.001671 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.591480541682767, 0.001194351114971, 0.0020273549236483], [-0.0026741567106962, 4.592634017449822, -0.0007593810147868], [-0.0017024663088865, -0.0001764030713649, 6.448732400366039]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.652640964166202, 0.00020329154182144497, 0.003064626397479618], [-0.0037175605865414955, 4.654616611419817, -0.0009582969772163189], [-0.00030292215631335886, -0.0004438214990260269, 6.529835010452899]], "pbc": [true,... | 0.044202 | 0.047624 | [
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0.02946... | 1 | 1 | -0.003064 | 0.105011 | 0.011147 | 0.110614 | mattergen | mattergen_base |
mtgn_2851260_Na1Hg2I4 | Na1 Hg2 I4 | Na2 Hg4 I8 | C2/m | 12 | 0.009086 | 2026-01-30 23:44:42 | 1,064 | 2.787823 | 3.012369 | 2.940066 | 0.224546 | 0.072303 | 0.152243 | 0.224546 | -11.001923 | 0.183459 | 0.176257 | 0.405569 | -11.515898 | 0.054585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.306393600664411, 0.0078824903937546, -1.1023072073830498], [-0.9054157993537932, 7.057245924341013, -3.552045141139548], [-0.0581770097493965, -0.3448989643524396, 8.908729071177861]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.369057367638563, 0.011136997956622284, -1.1024017788115834], [-0.9172121088205909, 6.982751528553385, -3.56898803231545], [0.195562839812153, 0.1786041563077468, 9.91935750026299]], "pbc": [true, true, true], "a": 4.5... | 0.255095 | 0.405569 | [
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0.048781392... | [
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0.0531549085... | 1 | 1 | 0.123728 | 0.038914 | 0.123443 | 0.050328 | mattergen | mattergen_base |
cd-251023-9b47addda72c4606ab43db9fd55272dc | Hg3 Te1 Se2 | Hg3 Te1 Se2 | P3m1 | 156 | 0.00102 | 2026-01-31 04:39:00 | 1,064 | 3.913298 | 3.915468 | 3.523747 | 0.00217 | 0.391721 | 0.389551 | 0.391721 | -11.691479 | 0.763806 | 0.765566 | 0.487947 | -12.102623 | 0.007033 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.456587751956943, 0.0020073829081063, -0.0006423380464142], [-2.230803495308073, 3.8574046508060005, 0.0009124107262213], [0.0077760222221573, -0.0042601564865129, 10.901503131843114]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.5223425060417,0.0,-0.00389107033481322],[-2.265480666927101,3.9122147597644648,0.004085676120652399],[0.0,0.0,11.12733221]],"pbc":[true,true,true],"a":4.52234418,"b":4.52082334,"c":11.12733221,"alpha":89.94821916,"beta":90.04... | 0.67244 | 0.765566 | [
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0.049096... | 1 | 1 | 0.31053 | 0.803261 | 0.353463 | 0.98898 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_6220668_ | K1 Mg1 Zn1 Sn2 | K2 Mg2 Zn2 Sn4 | I-4m2 | 119 | 0.004559 | 2026-01-31 07:58:10 | 1,064 | 4.324532 | 4.427064 | 5.335602 | 0.102532 | 0.908538 | 1.01107 | 1.01107 | -12.137201 | 0.805035 | 0.851174 | 0.675463 | -12.768466 | 0.006636 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.423846407520163, 0.0133204294412337, -1.6186459216950426], [-0.5818839660514835, 4.385846532962677, -1.6179915116348078], [0.0357407759379345, 0.039007505984748, 6.9904432511522545]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.595924171625048, 0.0031120448725961572, -1.6770178821791548], [-0.6150489234187794, 4.5539889723959215, -1.6760794489262405], [-0.09703579770237479, -0.11259571218209245, 6.875180282275477]], "pbc": [true, true, true]... | 0.777224 | 0.851174 | [
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0.02348... | 1 | 1 | 0.731794 | 0.856637 | 0.723445 | 0.824744 | mattergen | mattergen_base |
mtgn_6243163_ | Na1 Tl1 Bi2 | Na1 Tl1 Bi2 | P4/mmm | 123 | -0.000002 | 2026-01-31 03:50:31 | 1,064 | 4.590899 | 5.42218 | 5.4148 | 0.831281 | 0.00738 | 0.823901 | 0.831281 | -11.95628 | 7.492727 | 3.43088 | 3.486999 | -12.048487 | 0.000123 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.356383788065855, -0.0052503807905723, 0.0047362139685046], [0.0049781471187104, 4.716299825962635, 0.0093357014253125], [-0.0035735210292647, -0.0092429457651169, 4.720219606624109]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.322215556591487, -0.004997078481062955, 0.004725104679213585], [0.0052704761399348194, 4.818897527497181, 0.008575606200497988], [-0.0036520793442480414, -0.010404612277687799, 4.821263972191417]], "pbc": [true, true,... | 4.803535 | 7.492727 | [
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-0.00872... | 1 | 1 | 1.452619 | 2.950175 | 1.29426 | 2.996876 | mattergen | mattergen_base |
mtgn_4174794_MgInSn2 | Mg1 In1 Sn2 | Mg1 In1 Sn2 | P4/mmm | 123 | 0.004058 | 2026-01-31 06:26:04 | 1,064 | 4.528781 | 5.043613 | 4.941422 | 0.514832 | 0.102191 | 0.412641 | 0.514832 | -11.832631 | 2.176524 | 3.291539 | 3.216108 | -12.45471 | 0.000247 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.587818311864853, -0.0021720976022458, 0.0023548941970012], [0.0026005915743227, 4.684658568705739, 0.0006104218007566], [-0.0024175057889649, -0.0005853827683532, 4.724988665406192]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.578208742599943, -0.0028843112068444414, 0.0018127254107118361], [0.0019173437489184147, 4.774376825686064, 0.0004179706967859671], [-0.0029912758618468867, -0.000798180457586468, 4.77619875381821]], "pbc": [true, tru... | 2.894724 | 3.291539 | [
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0.04764172... | 1 | 1 | 0.348894 | 3.211217 | 0.321945 | 3.270063 | mattergen | mattergen_base |
mtgn_6178599_ | Mg1 Ga1 Sn2 | Mg1 Ga1 Sn2 | Pmmm | 47 | 0.007548 | 2026-01-31 07:41:15 | 1,064 | 3.411448 | 1.612868 | 3.567745 | 1.79858 | 1.954877 | 0.156297 | 1.954877 | -12.123411 | 5.530658 | 7.677906 | 4.261291 | -12.759066 | 0.001544 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3453825570272215, 0.1126692910984868, -0.0876732685615882], [-0.1516226862791065, 4.148588676874227, -0.0638071825690811], [0.1384138150586439, 0.1242011593438167, 6.679334244495706]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3432910385198302, 0.11395363583930657, -0.08244522776518065], [-0.15595511544608426, 4.3133929119180126, -0.0732134936652514], [0.14820363461685387, 0.11211586566728904, 6.626472696090751]], "pbc": [true, true, true],... | 5.823285 | 7.677906 | [
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0.06378... | 1 | 6 | 0.387111 | 3.750101 | 0.365484 | 3.811324 | mattergen | mattergen_base |
mtgn_3349853_Li2Sn1Bi1 | Li2 Sn1 Bi1 | Li8 Sn4 Bi4 | Fm-3m | 225 | 0.00512 | 2026-01-31 08:49:49 | 1,064 | 0.890012 | 0.88882 | 0.887201 | 0.001192 | 0.00162 | 0.002812 | 0.002812 | -12.840502 | 7.967699 | 7.953238 | 7.93338 | -13.028832 | 0.000164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.284918599986978, -0.0001039710825717, 2.473083032135923], [1.4282648411103234, 4.0402952567045345, 2.473306843566482], [0.0003792795759808, 0.0002233063096354, 4.949277122932091]], "pbc": [true, true, true], "a": 4.94... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3643558313143, -3.2536355409187576e-05, 2.5191581984507647], [1.4548007042510673, 4.115458783383588, 2.519406329672535], [0.00028665059929674174, 0.00018167368267204217, 5.0416580910752575]], "pbc": [true, true, true]... | 7.951439 | 7.967699 | [
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0.0450... | 1 | 1 | 0.512047 | 2.500215 | 0.434584 | 2.546818 | mattergen | mattergen_base |
mtgn_3052174_Cd4Hg1Sb2 | Cd4 Hg1 Sb2 | Cd12 Hg3 Sb6 | R-3m | 166 | 0.001571 | 2026-01-31 04:20:17 | 1,064 | 5.447328 | 5.002881 | 8.050575 | 0.444448 | 3.047695 | 2.603247 | 3.047695 | -11.332407 | 3.185653 | 3.571892 | 3.747887 | -12.088387 | 0.028247 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.469774040564069, 0.0333662439609781, 1.0618932303694868], [2.1402968766270405, 3.9293212069190475, 1.061081851491524], [0.0063778179490865, 0.0058127121936534, 10.648969513351574]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.522047338271033, 0.003545303341678358, 1.0353347806278093], [2.138771977992372, 3.9843138718983315, 1.0343911497008784], [-0.15323361547842576, -0.08992789299626401, 11.05857507599707]], "pbc": [true, true, true], "a"... | 3.501811 | 3.747887 | [
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-0.047... | 1 | 6 | 2.282378 | 1.935196 | 2.167205 | 2.073545 | mattergen | mattergen_base |
mtgn_3259970_Li1Cu1I2 | Li1 Cu1 I2 | Li3 Cu3 I6 | R3m | 160 | 0.007579 | 2026-01-31 01:07:41 | 1,064 | 2.346907 | 2.335457 | 2.278348 | 0.011451 | 0.057109 | 0.06856 | 0.06856 | -11.338029 | 0.013209 | 0.012567 | 0.008317 | -11.722575 | 0.040266 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.321062604843638, -0.0083090836358079, -0.0034817178169284], [-2.159493413711222, 3.558880278754735, -1.1547061364807494], [-0.0046547697689832, -0.1727044539858393, 7.439709881991505]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.408399267358239, -0.0037145053145802294, -0.004646146849175933], [-2.1988908721070355, 3.6418769479108035, -1.1648621150252196], [-0.006106169955128114, -0.02825986861777229, 7.967790647730082]], "pbc": [true, true, t... | 0.011364 | 0.013209 | [
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0.02830... | 1 | 1 | 0.041694 | -0.011149 | 0.02658 | 0.010598 | mattergen | mattergen_base |
mtgn_4192411_LiBi | Li2 Bi2 | Li1 Bi1 | Pmmm | 47 | -0.000029 | 2026-01-31 08:50:55 | 1,064 | 0.749561 | 0.727097 | 2.916866 | 0.022464 | 2.189769 | 2.167305 | 2.189769 | -13.026294 | 2.789165 | 3.16897 | 0.827532 | -13.049735 | 0.000116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.269789289397143, -0.0877212508623281, -1.9412661440666041], [-1.0084710669117307, 4.148379529384356, -1.9448345585557996], [0.0074292664083832, 0.0136659078658979, 5.259698810233071]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.250943536220081, -0.02439449964502453, -2.022173313737278], [-0.9425186292061172, 4.143712792864944, -2.025742776822461], [0.02305133444467941, 0.033276793143716406, 5.5093320787746345]], "pbc": [true, true, true], "a... | 2.261889 | 3.16897 | [
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0.02126... | 1 | 1 | 0.234814 | 2.204059 | 0.172491 | 2.146628 | mattergen | mattergen_base |
mtgn_747365_Cs1Tl1Sb2 | Cs1 Tl1 Sb2 | Cs2 Tl2 Sb4 | Cm | 8 | 0.008641 | 2026-01-31 06:23:36 | 1,064 | 4.760544 | 4.129623 | 4.344758 | 0.63092 | 0.215135 | 0.415786 | 0.63092 | -12.202023 | 0.949566 | 1.262294 | 1.190975 | -12.336901 | 0.085002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1515788017990225, -0.0213890350422488, 0.0123660627534693], [-2.089412176038985, 6.427935250781895, -1.7034304696010167], [0.0022238225613601, -0.1312156739493646, 6.227150186574588]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.215290231276811, -0.004488175734687844, 0.0037639356163232164], [-2.098282180917367, 5.864740499748324, -1.8311863013723657], [-0.013060234419659394, -0.11866201814869431, 6.825292107376844]], "pbc": [true, true, true... | 1.134279 | 1.262294 | [
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mtgn_992254_Cs1Zn1I3 | Cs1 Zn1 I3 | Cs2 Zn2 I6 | Amm2 | 38 | 0.00807 | 2026-01-31 00:20:00 | 1,064 | 2.126773 | 2.128886 | 2.126936 | 0.002113 | 0.00195 | 0.000163 | 0.002113 | -11.418855 | 0.007829 | 0.007375 | 0.007476 | -11.617949 | 0.017444 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4922902626206325, -0.0017135997964836, 0.004012865445287], [-0.0005990200304281, 6.850498380246218, -1.398607948152923], [-0.0027474776948422, -0.1270280001962319, 6.987223633702544]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.595703760531798, -0.0011007755319163669, 0.002583848612560044], [0.0007707552544813735, 7.041066431566135, -1.29897708282726], [-0.005152427722500505, 0.005003464835801816, 7.152861913445565]], "pbc": [true, true, tru... | 0.00756 | 0.007829 | [
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0.008304... | 1 | 1 | 0.032459 | 0.008431 | 0.011699 | 0.012023 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_756629_Rb1Na1Cd1Sb2 | Rb1 Na1 Cd1 Sb2 | Rb2 Na2 Cd2 Sb4 | I-4m2 | 119 | 0.007752 | 2026-01-31 08:54:43 | 1,064 | 3.490664 | 3.597433 | 4.886997 | 0.106769 | 1.289563 | 1.396332 | 1.396332 | -12.975391 | 0.991129 | 0.971971 | 1.926275 | -13.083336 | 0.002118 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.825136865397657, 0.0006951549532798, -1.8868812247952955], [-0.7327010913525781, 4.768436985152429, -1.886402225990607], [-0.0294857486424735, -0.0342663018360381, 7.055043539257828]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.906792456091044, -0.0014346294805247914, -1.9161048490653438], [-0.746406010977949, 4.84509884400586, -1.9135460609050883], [-0.06260121359561899, -0.06976139482276135, 7.080881627240126]], "pbc": [true, true, true], ... | 1.296458 | 1.926275 | [
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cd-251201-a736d89d172a4807b3a08196544a090a | Rb2 Hg1 Sb1 I1 | Rb2 Hg1 Sb1 I1 | P-6m2 | 187 | 0.004039 | 2026-01-31 02:51:16 | 1,064 | 5.370394 | 4.895423 | 2.085608 | 0.474971 | 2.809816 | 3.284787 | 3.284787 | -11.744355 | 2.60763 | 1.805401 | 0.007696 | -11.886484 | 0.009892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.890775908034469, -0.0037727342601049, 0.0019099459412853], [2.442952793147726, 4.264258949294057, -0.000227505127133], [-0.0038845119335794, 0.0044970455591215, 10.37738694239976]], "pbc": [true, true, true], "a": 4.8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.902435728776816,0.0,0.003772142477869664],[2.4520766353503203,4.259246159139422,-0.0011664405013053453],[0.0,0.0,10.53308648]],"pbc":[true,true,true],"a":4.90243718,"b":4.91465757,"c":10.53308648,"alpha":90.01359853000001,"be... | 1.473575 | 2.60763 | [
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-0.... | 1 | 1 | 3.710042 | 0.627168 | 3.755661 | 0.6274 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-53c7005bb49148a1808892eff45f90c4 | Rb2 Te2 | Rb4 Te4 | C2/m | 12 | -0.005052 | 2026-01-31 00:35:15 | 1,064 | 2.520076 | 2.06064 | 2.503455 | 0.459437 | 0.442816 | 0.016621 | 0.459437 | -11.347549 | 0.180233 | 0.153739 | 0.15934 | -11.659525 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.299551648348806, 0.2189740804665346, 1.0431474045608322], [0.1507290881382025, 4.857359402759608, -1.7924258380692855], [0.6990652708715802, -0.1236838940737243, 7.185582664794467]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.4800456971495075,0.0,0.4676697963013752],[0.14547872990684058,4.66471864492381,-1.726947318447275],[0.0,0.0,7.18724097]],"pbc":[true,true,true],"a":5.49996508,"b":4.976254729999999,"c":7.18724097,"alpha":110.30622596000002,"b... | 0.164437 | 0.180233 | [
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mtgn_3137882_Ba1Sn2 | Ba1 Sn2 | Ba1 Sn2 | P-3m1 | 164 | 0.003394 | 2026-01-30 23:26:00 | 1,064 | 5.465811 | 5.465726 | 4.616541 | 0.000085 | 0.849185 | 0.84927 | 0.84927 | -11.29402 | 1.61192 | 1.611726 | 1.513027 | -11.589218 | 0.005189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.73310399996782, -0.0008398643554055, 0.0019985832476889], [-2.3647792011835302, 4.099504201407633, -0.0011389178615939], [-0.0014027343511212, 9.23910675696e-05, 5.545833724680012]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.775511824290396, -0.000491738294363893, 0.0022539189243009567], [-2.385659160354996, 4.136212904694421, -0.001356873811041614], [-0.0011037591164577217, -3.1116724109266856e-05, 5.520154264799013]], "pbc": [true, true... | 1.578891 | 1.61192 | [
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0.0663... | 1 | 6 | 0.599022 | 2.734642 | 0.602013 | 2.760836 | mattergen | mattergen_base |
mtgn_4028779_TlTe | Tl2 Te2 | Tl2 Te2 | P-1 | 2 | 0.004517 | 2026-01-31 01:39:32 | 1,064 | 3.47991 | 3.763703 | 3.868825 | 0.283794 | 0.105122 | 0.388916 | 0.388916 | -11.449992 | 0.655721 | 0.9395 | 1.104224 | -11.751018 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.715277811185745, 0.0907985554752352, -1.6924638578758027], [-0.3002556901239753, 5.038447783551113, -0.8409024027433046], [0.6345950006507688, -0.9465676299870359, 6.632799838367914]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.198678876133874, 0.010879388262446712, -1.8079041099620914], [-0.18317219789340472, 5.215017229794813, -0.44848491977585037], [0.46135762508166417, -0.4340595275063897, 6.715275042467625]], "pbc": [true, true, true], ... | 0.899815 | 1.104224 | [
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0.0134731... | 1 | 1 | 1.122361 | 0.780288 | 0.972245 | 0.734284 | mattergen | mattergen_base |
mtgn_1311998_Ga1N1 | Ga1 N1 | Ga4 N4 | F-43m | 216 | 0.003986 | 2026-01-31 05:24:39 | 1,064 | 2.843058 | 2.843069 | 2.844656 | 0.000012 | 0.001586 | 0.001598 | 0.001598 | -12.150363 | 0.080477 | 0.080265 | 0.081029 | -12.301223 | 0.000413 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.796661111896601, 0.0037839731205895, 1.6104302442015397], [0.9311863629705175, 2.6382607398900415, 1.6089637833952959], [0.0033218602929518, 0.0038420467270767, 3.2275626461784945]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.785686041708603, 0.002729406634993676, 1.6034520418444362], [0.9267982245902022, 2.6278364470095417, 1.6015630651437311], [0.0033723381693335484, 0.003347061122229956, 3.2134653649405824]], "pbc": [true, true, true], ... | 0.08059 | 0.081029 | [
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cd-251023-5ae274598af045e9bcc0b72fd7c0e802 | Rb2 Sb2 | Rb4 Sb4 | Cmcm | 63 | -0.000025 | 2026-01-31 02:32:21 | 1,064 | 2.439792 | 2.273334 | 2.647271 | 0.166458 | 0.373937 | 0.207479 | 0.373937 | -11.776113 | 0.307875 | 0.123893 | 0.166266 | -11.798316 | 0.009697 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802858882834861, -0.0076271900952082, 0.0071814843717037], [0.0106176231197921, 5.227599190963904, -2.2585788748363194], [-0.005784160728525, -0.0584456090721047, 7.051709587672355]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.555807087891207,0.0,0.01093452169436772],[0.016793184991225677,5.289946060870199,-2.3277108215334756],[0.0,0.0,7.4028593]],"pbc":[true,true,true],"a":4.55582021,"b":5.77945058,"c":7.4028593,"alpha":113.75060904,"beta":89.8624... | 0.199344 | 0.307875 | [
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mtgn_3544638_Tl2Te1Se1 | Tl2 Te1 Se1 | Tl4 Te2 Se2 | Imm2 | 44 | 0.008368 | 2026-01-31 05:37:21 | 1,064 | 2.984967 | 3.916648 | 3.428527 | 0.931681 | 0.488121 | 0.44356 | 0.931681 | -11.978612 | 0.75758 | 1.826919 | 0.917931 | -12.290743 | 0.022337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3210840464476, 0.0081934197681207, -1.877381654153445], [-1.1068529164498533, 5.139318724504954, -2.499099786169142], [0.2805952060705127, -0.0950493286702429, 6.563470632460704]], "pbc": [true, true, true], "a": 4.71... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.094109423090748, 0.013051219559006141, -1.778209560371975], [-1.1461237042713035, 5.283479048112669, -2.6040566096992452], [0.38684946026433303, -0.24589019344598897, 6.4951501539349925]], "pbc": [true, true, true], "... | 1.167476 | 1.826919 | [
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0.00... | 1 | 1 | 1.147527 | 0.757863 | 1.178952 | 0.874172 | mattergen | mattergen_base |
cd-251023-73e38fca836a4922b62dd845eb2d1f70 | K2 Bi1 As1 | K4 Bi2 As2 | Amm2 | 38 | 0.006922 | 2026-01-31 04:58:58 | 1,064 | 2.168898 | 1.742102 | 2.55625 | 0.426796 | 0.814149 | 0.387353 | 0.814149 | -12.07355 | 0.26442 | 1.441707 | 0.416313 | -12.195395 | 0.014622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.073596552989827, 0.0012901915141791, -2.082693148102807], [0.0022115708161635, 4.444861592667094, 0.0076756555504559], [-0.2238753533900445, -0.0075964465011436, 6.6670427149393]], "pbc": [true, true, true], "a": 5.48... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.813538200406294,0.0,-1.965345850828579],[0.0033860407303934787,4.479799732483279,0.013240867133826764],[0.0,0.0,6.81022229]],"pbc":[true,true,true],"a":5.19930133,"b":4.479820580000001,"c":6.81022229,"alpha":89.83065239000001... | 0.70748 | 1.441707 | [
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cd-251119-723241043e48416b9258b9e6fe0e1e53 | Cs1 Rb1 Hg1 Te2 | Cs2 Rb2 Hg2 Te4 | Imm2 | 44 | 0.002746 | 2026-01-31 05:45:21 | 1,064 | 2.544933 | 2.14293 | 2.934925 | 0.402003 | 0.791994 | 0.389991 | 0.791994 | -12.077794 | 0.565319 | 0.030822 | 0.185695 | -12.307851 | 0.011688 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.585428230378525, 0.0006533189922066, -1.163906008962912], [-0.3825648965208425, 5.20959586698887, -1.4965791385547944], [0.0330018485991318, -0.0490466407487954, 9.746104588470379]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.709700844347961,0.0,-1.2013808932762227],[-0.38150965092593037,5.215843655676098,-1.4968485686009683],[0.0,0.0,9.92711573]],"pbc":[true,true,true],"a":4.86051418,"b":5.439773,"c":9.92711573,"alpha":105.97199447,"beta":104.310... | 0.260612 | 0.565319 | [
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mtgn_2885918_K2As1Pb1 | K2 As1 Pb1 | K4 As2 Pb2 | Amm2 | 38 | 0.001945 | 2026-01-31 02:01:20 | 1,064 | 4.268394 | 2.428049 | 3.045451 | 1.840345 | 0.617402 | 1.222943 | 1.840345 | -11.547811 | 0.889878 | 0.414633 | 0.554319 | -11.819199 | 0.006741 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.367856855035494, -0.0094584377620512, 0.0084295813609843], [0.0146816110310213, 4.888448216068448, -2.098760686710441], [-0.015130353317362, 0.0424893708941387, 6.830482004617631]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.339755884854438, -0.009496207935645026, 0.008665162172995195], [0.014382952585473207, 4.8685338960974525, -2.0949931918732276], [-0.014721727825255493, 0.07246428374675702, 6.888499284301593]], "pbc": [true, true, tru... | 0.61961 | 0.889878 | [
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mtgn_3503120_Zn1Cd1Se2 | Zn1 Cd1 Se2 | Zn1 Cd1 Se2 | P-4m2 | 115 | 0.002472 | 2026-01-31 01:46:40 | 1,064 | 2.455042 | 2.455272 | 2.322612 | 0.000229 | 0.13266 | 0.132431 | 0.13266 | -11.446604 | 0.182848 | 0.182648 | 0.337529 | -11.794071 | 0.000978 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.145290825746175, -0.0006221435321307, 0.0002003849839304], [0.0009558493630597, 4.144996041521273, -0.0005536048288116], [-0.0013061499932029, 0.0005363293901822, 5.952997535537114]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.200290030719469, -0.0005535334529201679, -0.00038133096487802495], [0.0010457306905003606, 4.201707461203187, -0.0004866369296284678], [-0.0021626486904042885, 0.0006509131165612737, 6.034813245924569]], "pbc": [true,... | 0.234342 | 0.337529 | [
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0.0078759... | 1 | 1 | 0.044285 | 0.180015 | 0.045078 | 0.189012 | mattergen | mattergen_base |
mtgn_789092_Na1Mg1Sn2 | Na1 Mg1 Sn2 | Na1 Mg1 Sn2 | P4/mmm | 123 | 0.000685 | 2026-01-30 23:04:02 | 1,064 | 0.754563 | 0.755074 | 4.208449 | 0.000511 | 3.453375 | 3.453886 | 3.453886 | -11.157245 | 2.810634 | 2.806944 | 0.461892 | -11.545751 | 0.011736 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3419905079086076, -0.0081392622784282, 0.0076590267509743], [0.0078916204607831, 3.342103402249614, 0.0044494166906523], [-0.0100849958895455, -0.0061551622755633, 8.782893261478588]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.413746246206956, -0.007156904458375392, 0.0067845043645328295], [0.009215933039973076, 3.4131026890179963, 0.004162324224750305], [-0.01307177126893508, -0.0073064134962580116, 8.980546833493527]], "pbc": [true, true,... | 2.02649 | 2.810634 | [
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cd-251109-9b56fad5ba86464eb9571a507a201d28 | Cd1 Hg2 Te3 | Cd1 Hg2 Te3 | P3m1 | 156 | 0.000186 | 2026-01-31 06:46:19 | 1,064 | 4.267241 | 4.274802 | 4.010694 | 0.00756 | 0.264107 | 0.256547 | 0.264107 | -12.042094 | 0.882127 | 0.875631 | 1.097802 | -12.46447 | 0.005098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.629226702651299, 0.0094288293414293, -0.0050235202047799], [-2.322952746994433, 4.0079880255131775, 0.0058023524741933], [0.0164171227437864, -0.0035529251028437, 11.320426323887617]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.715565113533858,0.0,-0.011936133279362798],[-2.374580861329938,4.076149347365341,0.010607895321459797],[0.0,0.0,11.47267713]],"pbc":[true,true,true],"a":4.71558022,"b":4.717387019999999,"c":11.47267713,"alpha":89.87116,"beta"... | 0.951854 | 1.097802 | [
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0.045301085... | 1 | 1 | 0.406226 | 0.628264 | 0.440344 | 0.778275 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-76b382eccbd94439b24e3070395782a0 | Rb2 Sb1 As1 | Rb4 Sb2 As2 | Amm2 | 38 | 0.004355 | 2026-01-31 05:10:39 | 1,064 | 1.754871 | 2.240329 | 2.544234 | 0.485457 | 0.303905 | 0.789363 | 0.789363 | -12.254556 | 0.669308 | 0.165444 | 0.222994 | -12.276711 | 0.012971 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.359578848968329, 0.0013515847804684, -0.0447189735598574], [-0.0236166056106482, 5.279187175334651, -2.1863071719957707], [0.0013708354024953, -0.2418905023751131, 6.878609351958899]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.444644829726584,0.0,-0.04729000230188899],[-0.023402203020414295,5.065542251088221,-2.0892895415773256],[0.0,0.0,7.13355077]],"pbc":[true,true,true],"a":4.4448964,"b":5.479543480000001,"c":7.13355077,"alpha":112.4135478900000... | 0.352582 | 0.669308 | [
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mtgn_2876983_Tl1Hg2I4 | Tl1 Hg2 I4 | Tl2 Hg4 I8 | C2/m | 12 | 0.008138 | 2026-01-30 22:51:03 | 1,064 | 2.711949 | 3.041853 | 2.84328 | 0.329904 | 0.198573 | 0.131331 | 0.329904 | -10.695384 | 0.610299 | 0.596462 | 1.084592 | -11.416374 | 0.055773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.507315237421044, 0.0119785064572578, -0.0066241124643983], [-2.279215542605197, 8.037979318120739, -4.111168970739708], [0.0053479734650963, -0.0617382665426314, 7.76171090533692]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.593395356838287, 0.010013561351063531, -0.005259270352864741], [-2.3298786605289172, 8.924748354242997, -4.100016307393106], [0.00782418196273483, 0.006266640334300717, 7.879385952283675]], "pbc": [true, true, true], ... | 0.763785 | 1.084592 | [
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0.056491740176... | 1 | 1 | 0.103639 | 0.051262 | 0.108661 | 0.06743 | mattergen | mattergen_base |
mtgn_1032685_Cs1Ag1Hg1Te2 | Cs1 Ag1 Hg1 Te2 | Cs3 Ag3 Hg3 Te6 | R3m | 160 | -0.000307 | 2026-01-31 07:49:38 | 1,064 | 3.200542 | 3.18857 | 3.022457 | 0.011972 | 0.166113 | 0.178085 | 0.178085 | -12.198231 | 0.889646 | 0.913497 | 0.139092 | -12.643684 | 0.033902 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.58413497874686, -0.0025850647311695, 1.1421639690940595], [2.152272880918104, 4.04447339696697, 1.1419600855004943], [0.0362529947706094, 0.0266765013822027, 9.624411295163153]], "pbc": [true, true, true], "a": 4.7242... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.691880213013794, -0.0035330311798340993, 1.1698317663371716], [2.2024651300389295, 4.142526059198806, 1.1680693486140212], [0.010507972984823467, 0.00772127232079479, 9.963997399425063]], "pbc": [true, true, true], "a... | 0.647412 | 0.913497 | [
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0.0... | 1 | 1 | 0.440862 | 0.264342 | 0.482433 | 0.312853 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-0ef096a25fb84c8ca9b33667759c507f | Na2 Sb2 | Na4 Sb4 | Cmmm | 65 | -0.000446 | 2026-01-31 04:29:50 | 1,064 | 1.608107 | 3.081417 | 2.950993 | 1.47331 | 0.130424 | 1.342886 | 1.47331 | -12.232377 | 0.486628 | 0.871109 | 0.575552 | -12.100555 | 0.024754 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.282220815825362, -0.0012625064361481, -0.0005352500155079], [0.0030360359603606, 5.48138806304719, -1.7257048897323715], [-0.0017246042440367, -0.1369938851750838, 5.744285365694648]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3794647303815144,0.0,0.00044742513634069925],[0.004740383808929915,5.592752484282256,-1.6151392028262284],[0.0,0.0,5.82003544]],"pbc":[true,true,true],"a":3.3794647599999994,"b":5.82130376,"c":5.82003544,"alpha":106.10826079,... | 0.64443 | 0.871109 | [
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0.0050252111... | 1 | 1 | 0.505638 | 1.508872 | 0.343753 | 1.641762 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_1310601_Na1Cd1Ga2Sn1 | null | null | null | null | 0.006494 | 2026-01-31 07:37:57 | null | null | null | null | null | null | null | null | null | null | null | null | -12.685468 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.509359684071777, -0.0008937929922783134, -1.6426230154800703], [-0.5988186205363901, 4.469368091485054, -1.644629987617397], [-0.20600475999629858, -0.23580994519472576, 6.442859849164713]], "pbc": [true, true, true],... | null | null | [
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mtgn_3470735_Ca1Sn2Hg1 | Ca1 Sn2 Hg1 | Ca1 Sn2 Hg1 | P4/mmm | 123 | 0.006318 | 2026-01-31 01:29:37 | 1,064 | 4.378538 | 4.374621 | 4.383304 | 0.003917 | 0.008683 | 0.004766 | 0.008683 | -11.234806 | 4.782384 | 4.786963 | 4.272804 | -11.753017 | 0.000223 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.714997720308835, 0.0013070578567965, 0.0003040699025983], [-0.0021923824094941, 4.714531241157232, -0.0009320208777917], [-0.0006184478397759, 0.0014318271012347, 4.614584307370076]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.58661434401702, 0.0019934580953506046, 0.0003348860933372615], [-0.0014109643316825523, 4.585799925606401, -0.0009045459554395752], [-0.0004990055272986346, 0.0013460679213534018, 5.142761357735295]], "pbc": [true, tr... | 4.61405 | 4.786963 | [
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0.101977576... | 1 | 6 | 1.286155 | 3.920406 | 1.012687 | 3.903631 | mattergen | mattergen_base |
mtgn_4100393_CdI2 | Cd2 I4 | Cd2 I4 | P4_2/nmc | 137 | -0.000012 | 2026-01-30 23:47:16 | 1,064 | 2.240756 | 2.239796 | 2.297736 | 0.00096 | 0.05794 | 0.05698 | 0.05794 | -11.181115 | 0.009372 | 0.009354 | 0.009488 | -11.614014 | 0.037434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.399171129151046, -0.0104543356513132, 0.0204469307758285], [0.0155813137043577, 4.397628516226238, 0.008586712723991], [-0.0408863297880134, -0.0451230890865303, 12.937807754009622]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.445875430697048, -0.006077527545937538, 0.0201375069865072], [0.02020276143198534, 4.452390593464649, 0.012885216699916505], [-0.05273092109389953, -0.03367180621184485, 14.212195125151064]], "pbc": [true, true, true]... | 0.009404 | 0.009488 | [
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0.0319683... | 1 | 1 | 0.094826 | 0.008443 | 0.098653 | 0.009661 | mattergen | mattergen_base |
mtgn_6163983_ | Cs1 Li2 As1 | Cs3 Li6 As3 | R-3m | 166 | 0.001222 | 2026-01-31 00:01:26 | 1,064 | 2.85569 | 2.842791 | 3.041887 | 0.012899 | 0.199096 | 0.186197 | 0.199096 | -11.648751 | 0.105193 | 0.103244 | 0.124002 | -11.622438 | 0.010596 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.206229803691287, -0.0005290278367724, 1.4867744261253637], [1.8402034707528294, 3.7818933584829586, 1.4879482246081739], [-0.0288211115325996, -0.0183715951958993, 6.787580854424919]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2570789084839955, 0.0006211161083459388, 1.5025579871047852], [1.8639491371611678, 3.8269662273312637, 1.5024439096067745], [-0.0011502124835896656, -0.0033995014244139416, 6.780272835417081]], "pbc": [true, true, tru... | 0.110813 | 0.124002 | [
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cd-251023-aee6fc45171c4842b80eee2eeb9e3525 | Rb1 Tl1 Te2 | Rb2 Tl2 Te4 | Cm | 8 | 0.005868 | 2026-01-31 01:18:27 | 1,064 | 3.402654 | 2.701875 | 2.85082 | 0.700779 | 0.148945 | 0.551834 | 0.700779 | -11.283629 | 0.922633 | 0.177562 | 0.287181 | -11.683447 | 0.012024 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.863390670053506, 0.0218573997748466, -0.7765523899324944], [-0.2228650315253319, 4.528753329723729, -1.6451185203003171], [-0.110372278069999, -0.1557834247553444, 6.746716473792054]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.469617668419341,0.0,-0.7449958034534416],[-0.23123680866275842,4.5025537341314195,-1.6331367260945862],[0.0,0.0,7.10722479]],"pbc":[true,true,true],"a":5.52012103,"b":4.79516383,"c":7.10722479,"alpha":109.91221256,"beta":97.7... | 0.462458 | 0.922633 | [
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mtgn_574970_Zn2Se2 | Zn2 Se2 | Zn4 Se4 | F-43m | 216 | 0.000008 | 2026-01-31 05:52:22 | 1,064 | 3.206892 | 3.207873 | 3.173086 | 0.000981 | 0.034786 | 0.033806 | 0.034786 | -12.035047 | 0.285931 | 0.289912 | 0.300795 | -12.361088 | 0.000187 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.008165531171773, 0.0015158598561261, 0.0006394726459056], [-0.0046558475219341, 4.007457740889923, -0.0039581955694116], [-0.0011580555910411, 0.0064968882984425, 5.661417310422864]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.063275163387868, 0.0005847105845599871, 0.0009723851921684112], [-0.005670833117806709, 4.060081662575148, -0.005900214785858967], [-0.0007161603835681302, 0.003912182518202474, 5.734745631308379]], "pbc": [true, true... | 0.292213 | 0.300795 | [
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0.02... | 1 | 1 | 0.022124 | 0.121159 | 0.016037 | 0.144488 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_6018003_ | Rb1 Zn1 Cd1 Sn2 | Rb2 Zn2 Cd2 Sn4 | I-4m2 | 119 | 0.003858 | 2026-01-31 01:05:58 | 1,064 | 4.278118 | 4.218735 | 5.450862 | 0.059384 | 1.232127 | 1.172744 | 1.232127 | -10.981709 | 0.835881 | 0.887031 | 1.048284 | -11.723012 | 0.010256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.526504657655185, 0.0124036697696579, -1.7003016238474544], [-0.6219586731498918, 4.483464022706817, -1.6995125303884149], [0.0321838846036158, 0.0353519674155377, 7.035074324646199]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.782173723657092, 0.0018309448808058783, -1.785239092647917], [-0.667795248072156, 4.733154717223857, -1.7832150961295605], [-0.17729547848855953, -0.20408815839944697, 6.825072438073105]], "pbc": [true, true, true], "... | 0.923732 | 1.048284 | [
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mtgn_4216341_GeI4 | Ge1 I4 | Ge1 I4 | P-43m | 215 | 0.001171 | 2026-01-31 04:42:23 | 1,064 | 2.327624 | 2.327293 | 2.32815 | 0.000331 | 0.000856 | 0.000525 | 0.000856 | -11.738451 | 0.111509 | 0.111331 | 0.111269 | -12.053353 | 0.074409 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.138799897481671, 0.0194908330359466, -0.0035208716090684], [-0.0169863823175166, 6.131265827534162, -0.0146537188981552], [0.0390633335236489, 0.0023784826910609, 6.136520219745827]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.966727191942162, 0.014205257077795866, -0.03082895410413464], [-0.026410319861781214, 6.941465434364575, -0.014077346723010928], [0.014945750574751369, 0.004974940888048936, 6.949636993980881]], "pbc": [true, true, tr... | 0.111369 | 0.111509 | [
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mtgn_6098494_ | Rb1 Zn1 Cd1 Sb2 | Rb2 Zn2 Cd2 Sb4 | I-4m2 | 119 | 0.005168 | 2026-01-31 07:12:21 | 1,064 | 2.925886 | 2.89823 | 2.951362 | 0.027656 | 0.053132 | 0.025476 | 0.053132 | -12.10672 | 0.492654 | 0.505308 | 1.589791 | -12.50749 | 0.007636 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.303898395929074, -0.0072554042147036, -1.1123866925773451], [-0.2923870100021282, 4.294795519756509, -1.1087911759375955], [-0.1506558236796255, -0.1659282212559128, 8.285679686593156]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2966257906436125, -0.0010652929239379492, -1.1112890697129867], [-0.285975430577754, 4.288931622892585, -1.1086933978899718], [-0.05537674541192024, -0.066592614977953, 8.644210417636002]], "pbc": [true, true, true], ... | 0.862585 | 1.589791 | [
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mtgn_1384203_Li1Cd1I3 | Li1 Cd1 I3 | Li1 Cd1 I3 | Pm | 6 | 0.007264 | 2026-01-30 23:10:54 | 1,064 | 2.150499 | 2.221052 | 2.325082 | 0.070553 | 0.10403 | 0.174583 | 0.174583 | -11.304247 | 0.006789 | 0.008464 | 0.010365 | -11.515849 | 0.044949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.240336404262718, 0.0046598045754245, -0.0019926774895002], [-0.0080211250351879, 6.250047472472882, -3.3918517230821643], [0.0056275259975273, -0.0546578081552445, 6.884740093958081]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.291626087319224, 0.0012184512451910326, -0.005704138360233688], [-0.01055932525688949, 6.584083901222267, -3.483178960597082], [-0.00024503847055504837, 0.005575215813348421, 7.179678144300548]], "pbc": [true, true, t... | 0.00854 | 0.010365 | [
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0.0363597... | 1 | 1 | 0.08203 | 0.006615 | 0.056622 | 0.010417 | mattergen | mattergen_base |
cd-251023-036683686d7447179bb845f36a5bcf94 | Na2 Te2 | Na2 Te2 | P2_1/m | 11 | -0.000002 | 2026-01-31 00:41:00 | 1,064 | 2.939752 | 2.3827 | 2.408879 | 0.557052 | 0.02618 | 0.530873 | 0.557052 | -11.220441 | 0.391972 | 0.280816 | 0.462601 | -11.666901 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.63819065220425, -0.0367660349335061, -0.0112660226837573], [-0.0148672948273873, 4.033490910843309, -2.2693482851768527], [0.0334665589744176, -1.2078553207967015, 5.961063979592029]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.62973152162329,0.0,-0.0220268830811763],[0.006858695724283228,4.23210003628483,-1.4203336766125099],[0.0,0.0,6.11597909]],"pbc":[true,true,true],"a":4.62978392,"b":4.464086189999999,"c":6.11597909,"alpha":108.55222765,"beta":... | 0.378463 | 0.462601 | [
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0.0328685... | 1 | 1 | 0.676937 | 1.08949 | 0.75343 | 1.236408 | crystal-diffusers | test_08-25_11-04/epoch=54-step=0880.ckpt |
mtgn_6015730_ | K1 Cd2 Sb2 | K2 Cd4 Sb4 | I4/mmm | 139 | 0.001587 | 2026-01-31 06:10:17 | 1,064 | 3.1318 | 3.101387 | 3.311642 | 0.030412 | 0.210255 | 0.179842 | 0.210255 | -11.992861 | 0.373188 | 0.406576 | 1.135902 | -12.38003 | 0.011515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.501318451645422, 0.0194809476917312, -1.4829276963253186], [-0.4755670003846763, 4.476532381171382, -1.4819552335547401], [0.0162820130278297, 0.0137637608937497, 7.5171646300916]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.628380577820069, -0.0005033767279452625, -1.5372141152296501], [-0.5088789437252479, 4.594976741393417, -1.5346508315370024], [-0.05830142058904111, -0.06692117330485059, 7.56506260432629]], "pbc": [true, true, true],... | 0.638555 | 1.135902 | [
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-0.03861636... | 1 | 1 | 1.170175 | 1.159647 | 1.066208 | 1.166984 | mattergen | mattergen_base |
mtgn_3286021_Na1In1Sn2 | Na1 In1 Sn2 | Na1 In1 Sn2 | P4/mmm | 123 | 0.008637 | 2026-01-31 06:32:46 | 1,064 | 2.438925 | 3.606192 | 3.55089 | 1.167267 | 0.055302 | 1.111965 | 1.167267 | -11.852184 | 3.141425 | 4.730309 | 4.69143 | -12.440422 | 0.00025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.026214306719586, 0.0054325649967534, -0.0081624166481399], [-0.006066246332416, 4.555022052012175, -0.0128012115505661], [0.0059245755518913, 0.0176310407963727, 4.548423036217646]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.809274058428204, 0.0035028759620228966, -0.01014686613537805], [-0.007643069716935926, 4.783143943506477, -0.02039608258935657], [0.004601243274812058, 0.011138885055354297, 4.783042793122251]], "pbc": [true, true, tr... | 4.187721 | 4.730309 | [
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0.0264... | 1 | 1 | 0.886367 | 3.242359 | 0.796176 | 3.466724 | mattergen | mattergen_base |
cd-251023-e70c61cb1bc04f7abd64ff3ccb3b490a | Cs1 Na1 Sb2 | Cs2 Na2 Sb4 | C2/m | 12 | 0.002752 | 2026-01-31 02:53:08 | 1,064 | 3.896382 | 2.808085 | 2.837471 | 1.088297 | 0.029386 | 1.058912 | 1.088297 | -11.839328 | 0.357485 | 0.585613 | 0.271368 | -11.895364 | 0.018872 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2449795894909865, -7.52110282753e-05, -0.0014399127626239], [-2.1178927567089625, 5.177721161743293, -1.4365465886076667], [-0.0025545445849574, 0.3286077700026627, 7.139350039871512]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.529128540752805,0.0,0.0002894191943941897],[-2.2603047759018247,5.225023841280275,-1.629555290419477],[0.0,0.0,6.91452837]],"pbc":[true,true,true],"a":4.52912855,"b":5.921596259999999,"c":6.91452837,"alpha":105.97324883000002... | 0.404822 | 0.585613 | [
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cd-251023-7f063a7d88e5493982d7c50a738e62ed | K1 Rb1 Sb2 | K2 Rb2 Sb4 | Amm2 | 38 | 0.000413 | 2026-01-31 03:35:57 | 1,064 | 2.318875 | 2.399762 | 2.740506 | 0.080886 | 0.340744 | 0.42163 | 0.42163 | -11.883167 | 0.135216 | 0.431459 | 0.282083 | -11.956507 | 0.010616 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.23807936171263, -0.0018458708848733, -2.1876377568186705], [-0.0181889748253449, 4.600984470393783, -0.0444227521003403], [-0.1686190090278301, 0.0268503426297593, 6.931108216071476]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.17228050952578,0.0,-2.1520064962246193],[-0.02526824633756336,4.56761201466354,-0.06509258247966906],[0.0,0.0,7.21731067]],"pbc":[true,true,true],"a":5.60210832,"b":4.56814569,"c":7.21731067,"alpha":90.81644867000001,"beta":1... | 0.28292 | 0.431459 | [
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-0.039... | 1 | 1 | 0.509371 | 0.318143 | 0.512595 | 0.302128 | crystal-diffusers | test_08-25_11-04/epoch=174-step=2800.ckpt |
cd-251023-6cc64601a2a340acbcfc506a21f05992 | Sn1 Hg1 Se2 | Sn1 Hg1 Se2 | P3m1 | 156 | 0.007856 | 2026-01-31 06:19:56 | 1,064 | 4.868281 | 4.899446 | 4.346111 | 0.031165 | 0.553335 | 0.52217 | 0.553335 | -12.140007 | 1.908446 | 1.995062 | 1.314946 | -12.410968 | 0.009278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.260865545888886, -0.0058926900303125, -0.0391341869573553], [-2.12734190585714, 3.690617093035998, 0.0494296940606824], [0.0144457969622827, -0.0178324248955204, 7.248981012900963]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.299552943374396,0.0,-0.048542487198477084],[-2.1414738209086175,3.731385363572177,0.06395433515921854],[0.0,0.0,7.40056449]],"pbc":[true,true,true],"a":4.299826960000001,"b":4.30270113,"c":7.40056449,"alpha":89.14833768,"beta... | 1.739484 | 1.995062 | [
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0.06173766... | 1 | 1 | 0.555848 | 1.193842 | 0.643471 | 1.326261 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-c8629e23ad3c47db912d63a10804c0e8 | Rb2 Sn1 Sb1 | Rb4 Sn2 Sb2 | Amm2 | 38 | 0.006098 | 2026-01-30 22:20:53 | 1,064 | 3.622509 | 2.564177 | 3.093611 | 1.058332 | 0.529435 | 0.528897 | 1.058332 | -11.206031 | 0.279765 | 0.217029 | 0.661007 | -11.35337 | 0.012017 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4970135957719775, -0.004310593604039, 0.0423908613795742], [0.0265737164222507, 5.300697015157489, -2.3366298357441684], [-0.0180213481037572, 0.0483431802348942, 7.3015170445585404]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.408345968119044,0.0,0.054270212291497893],[0.025767883577660806,5.34549111287718,-2.4182039472029815],[0.0,0.0,7.44531934]],"pbc":[true,true,true],"a":4.40868001,"b":5.867081860000001,"c":7.44531934,"alpha":114.34088965999999... | 0.385934 | 0.661007 | [
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cd-251023-65e44651590440afa6cd3ca3052134d1 | Na1 Te3 | Na1 Te3 | Pm | 6 | 0.001098 | 2026-01-31 03:51:46 | 1,064 | 2.676061 | 3.061803 | 3.838144 | 0.385742 | 0.776342 | 1.162084 | 1.162084 | -12.005927 | 3.676561 | 3.100135 | 1.037715 | -11.96221 | 0.037665 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.461316108747083, -0.0015254179453854, -0.0194383046265528], [-0.0052071401907567, 4.417897923063851, 0.4600734814593122], [-0.0068727384616415, -0.0233317503202692, 6.331736394354921]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.487873226847084,0.0,-0.015706131530315914],[-0.0031844859436099405,4.479250611054053,0.5087336920885881],[0.0,0.0,6.82421834]],"pbc":[true,true,true],"a":4.48790071,"b":4.5080490399999995,"c":6.82421834,"alpha":83.5203636,"be... | 2.604804 | 3.676561 | [
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0.07331658913... | 1 | 1 | 1.733757 | 2.366081 | 1.650023 | 2.654462 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_4167233_KTlHgBi2 | K1 Tl1 Hg1 Bi2 | K2 Tl2 Hg2 Bi4 | Imm2 | 44 | 0.00573 | 2026-01-31 05:36:05 | 1,064 | 4.551658 | 4.256737 | 4.019567 | 0.29492 | 0.237171 | 0.532091 | 0.532091 | -11.937277 | 2.183985 | 3.850378 | 2.9004 | -12.30214 | 0.007767 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.811405820961002, 0.0023442793113718, -1.860780676220584], [-0.8284796671985364, 5.098306065048319, -2.1643938836643852], [0.0522462178828925, 0.095385162567052, 7.301558018189633]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.05956012332707, -0.0018183417289227388, -1.9538494983831929], [-0.8307705776679465, 5.017597424280689, -2.1561113961882894], [-0.04360555886536007, 0.13722691444282423, 7.411784184027118]], "pbc": [true, true, true], ... | 2.978254 | 3.850378 | [
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cd-251023-fccc1f31dd8f47d3bfff07802f43e28c | Rb2 Sn1 As1 | Rb4 Sn2 As2 | Imm2 | 44 | 0.003925 | 2026-01-31 03:18:31 | 1,064 | 3.382937 | 2.818484 | 2.691742 | 0.564453 | 0.126742 | 0.691195 | 0.691195 | -11.646824 | 0.296754 | 0.331135 | 0.282624 | -11.916571 | 0.021729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0018080454267775, -0.0042150453313292, 1.318379817421166], [1.2565160417072119, 5.920200152935655, 2.9087165748546977], [0.0170768374866316, 0.0691125643779172, 6.71712761990617]], "pbc": [true, true, true], "a": 4.21... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.020570768606202,0.0,1.322250798036981],[1.282840379873302,6.009892936488822,2.874496479570102],[0.0,0.0,6.78892712]],"pbc":[true,true,true],"a":4.23241497,"b":6.78433656,"c":6.78892712,"alpha":64.93184564,"beta":71.79544251,"... | 0.303504 | 0.331135 | [
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mtgn_6062784_ | Mg1 Zn1 Te2 | Mg1 Zn1 Te2 | P-4m2 | 115 | 0.002509 | 2026-01-31 01:08:14 | 1,064 | 2.940928 | 2.940757 | 2.889876 | 0.000171 | 0.050881 | 0.051052 | 0.051052 | -11.504784 | 0.036859 | 0.036759 | 0.032943 | -11.729437 | 0.002118 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4172224571156375, -0.0042547563605491, 0.0071963336709935], [0.0031887513331201, 4.4176192868474935, 0.0059483739073549], [-0.0101478338323828, -0.0088140401533614, 6.321325707296888]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.479679029169031, -0.001842369256432653, 0.008443608752325776], [0.005708640226558024, 4.480753838170977, 0.006006846618071347], [-0.008624367421356959, -0.00895638512841672, 6.39170930674971]], "pbc": [true, true, tru... | 0.03552 | 0.036859 | [
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0.0506... | 1 | 1 | -0.008862 | 0.02192 | -0.003648 | 0.02952 | mattergen | mattergen_base |
mtgn_6131981_ | K1 Li2 As1 | K3 Li6 As3 | R-3m | 166 | 0.002226 | 2026-01-31 03:07:18 | 1,064 | 2.80574 | 2.788479 | 2.910357 | 0.017261 | 0.121878 | 0.104617 | 0.121878 | -11.878885 | 0.123604 | 0.114077 | 0.071263 | -11.905544 | 0.001095 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.106109407503191, 0.0001375165075775, 1.596408494330688], [1.7428663479218724, 3.7181599828272716, 1.595700401322774], [-0.0104378667060435, -0.0069564562660405, 6.110957952257965]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.139352326690895, -0.0003015132235466084, 1.6098243171744944], [1.7566477052563492, 3.748159333274393, 1.6089309072365374], [-0.0005825665641799445, -0.0009958561609703053, 6.136758438758704]], "pbc": [true, true, true... | 0.102981 | 0.123604 | [
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0.000... | 1 | 1 | 0.362115 | 0.388015 | 0.362348 | 0.377241 | mattergen | mattergen_base |
cd-251023-c48ab47ba2cb47ea82c723fc33b99b42 | K1 Rb1 Te2 | K2 Rb2 Te4 | Cm | 8 | -0.003939 | 2026-01-31 02:26:38 | 1,064 | 2.614288 | 2.079495 | 2.606714 | 0.534793 | 0.527218 | 0.007574 | 0.534793 | -11.42288 | 0.228915 | 0.183578 | 0.233359 | -11.766208 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.126769003756481, -0.2120179364157267, -1.150412408573985], [-0.2027357119185161, 4.779540358504691, -1.773176624179269], [-0.6968951266606424, -0.138829075729872, 7.097571263795438]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.406534261498127,0.0,-0.6037534462396072],[-0.1976931904989586,4.596766939300934,-1.706778738737308],[0.0,0.0,7.11523918]],"pbc":[true,true,true],"a":5.44014071,"b":4.90738653,"c":7.11523918,"alpha":110.35268397,"beta":96.3718... | 0.215284 | 0.233359 | [
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cd-251023-9bf4550ddd294189a2d45fb8e9e04e95 | Rb2 Te1 Se1 | Rb2 Te1 Se1 | P3m1 | 156 | 0.004827 | 2026-01-31 04:11:01 | 1,064 | 1.982265 | 1.981988 | 2.670172 | 0.000277 | 0.688184 | 0.687907 | 0.688184 | -12.036266 | 0.016547 | 0.01665 | 0.028631 | -12.060747 | 0.005278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.691260039382791, 0.0172933552581303, 0.0116958806813651], [-2.8718370527302026, 4.914359071515974, -0.0118333374918402], [-0.0004821955756243, -0.0015652272767737, 6.120423692980256]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.713353607576337,0.0,0.012416688643122472],[-2.8979344132836093,4.919704815273781,-0.011080911627891784],[0.0,0.0,6.25943461]],"pbc":[true,true,true],"a":5.7133671,"b":5.70978477,"c":6.25943461,"alpha":90.11119331,"beta":89.87... | 0.020609 | 0.028631 | [
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mtgn_3630786_Rb1Cd2Hg2Sb2 | Rb1 Cd2 Hg2 Sb2 | Rb2 Cd4 Hg4 Sb4 | Amm2 | 38 | 0.009398 | 2026-01-31 06:43:20 | 1,064 | 3.933302 | 5.380519 | 4.555763 | 1.447217 | 0.824756 | 0.622461 | 1.447217 | -11.962171 | 1.772023 | 3.989271 | 3.582649 | -12.457221 | 0.021134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8662800126778905, 0.0001386068460397, -0.0030353903361111], [-0.0016541887985249, 4.9714631138415895, -1.7099061543238], [0.0025035938917745, 0.1794698619349735, 8.503875277231929]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.017999060943622, 0.0006134777112320089, -0.002309993651622881], [-0.0015216148971468329, 5.189256491268238, -1.7978001140437474], [0.0038235805393327157, -0.009506306738825989, 8.369048792652007]], "pbc": [true, true,... | 3.114648 | 3.989271 | [
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cd-251023-f5c86f041ad74d1c9599ae8edf070b33 | Hg3 Te2 Se1 | Hg3 Te2 Se1 | P3m1 | 156 | 0.000965 | 2026-01-31 00:30:24 | 1,064 | 3.818004 | 3.824 | 3.793089 | 0.005996 | 0.030911 | 0.024915 | 0.030911 | -11.258628 | 0.995114 | 1.00408 | 0.500226 | -11.669846 | 0.006308 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.549942716952242, -0.0007676389819675, -0.0046023595812018], [-2.276698007708872, 3.938306750060351, 0.0041842679713712], [-0.006000751964874, 0.0026653714127435, 11.109125700445006]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.61058882160917,0.0,-0.0022073481787379546],[-2.306370786403217,3.994839055564042,0.0020610348289570716],[0.0,0.0,11.35495406]],"pbc":[true,true,true],"a":4.61058935,"b":4.612817960000001,"c":11.35495406,"alpha":89.9743999,"be... | 0.83314 | 1.00408 | [
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0.05724190... | 1 | 1 | 0.417226 | 0.864926 | 0.435393 | 1.077183 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_650696_Mg1Ag1I3 | Mg1 Ag1 I3 | Mg1 Ag1 I3 | Pm | 6 | 0.009442 | 2026-01-31 06:34:07 | 1,064 | 2.255582 | 2.235922 | 2.333358 | 0.01966 | 0.097437 | 0.077777 | 0.097437 | -12.212511 | 0.007027 | 0.006776 | 0.007843 | -12.444981 | 0.04324 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.108020846299585, -0.0033381282371212, 0.0076377789569141], [0.0079651482427077, 6.052540638011022, -3.426868687772641], [-0.0134561460121202, -0.0767864009238377, 7.0155364324465745]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.186925645143611, -0.0034519614770307993, 0.007322909587069271], [0.00832977872227998, 6.2645308038346155, -3.4345633410804655], [-0.014688109038410344, 0.06440699195674184, 7.284522534422909]], "pbc": [true, true, tru... | 0.007215 | 0.007843 | [
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0.0654211... | 1 | 1 | 0.039389 | -0.000824 | 0.0059 | 0.005166 | mattergen | mattergen_base |
cd-251023-39a0de25836f4657895094daca2c0d19 | Cs2 Sb2 | Cs4 Sb4 | Cmcm | 63 | -0.000055 | 2026-01-31 01:30:52 | 1,064 | 2.398896 | 2.026348 | 2.6847 | 0.372548 | 0.658352 | 0.285804 | 0.658352 | -11.733678 | 0.318438 | 0.223802 | 0.120479 | -11.713841 | 0.003715 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.701063239722315, -0.0042004864398603, -0.0110191242343585], [-0.000266671953886, 5.573831198914009, -2.4433430983997004], [-0.0113027664187071, -0.092968792319018, 7.3726757926879465]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.65442519929898,0.0,-0.004484824100892275],[0.0013440739836430504,5.56091514327025,-2.4354051690384346],[0.0,0.0,7.56056151]],"pbc":[true,true,true],"a":4.65442736,"b":6.070830039999999,"c":7.56056151,"alpha":113.6510350300000... | 0.220906 | 0.318438 | [
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mtgn_6062415_ | Na1 Tl1 Sn1 Bi1 | Na2 Tl2 Sn2 Bi2 | I-4m2 | 119 | 0.006371 | 2026-01-31 03:53:36 | 1,064 | 5.285429 | 5.173813 | 5.29353 | 0.111616 | 0.119717 | 0.008101 | 0.119717 | -11.799738 | 4.480989 | 4.679363 | 4.534375 | -12.051939 | 0.000207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3220359710043486, 0.0009065430156232, -1.8021001877868599], [-0.7486315152974008, 4.262793444376894, -1.8124594001580545], [-0.0001326123526401, 0.0027452518567832, 6.1253099867178795]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.435923033022577, -5.607337282203647e-05, -1.8420888796580839], [-0.7691950547291772, 4.3750115105193155, -1.852352773709066], [0.001625881835683796, 0.0053942242416078175, 6.265430388967609]], "pbc": [true, true, true... | 4.564909 | 4.679363 | [
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0.017... | 1 | 1 | 2.426301 | 3.242453 | 2.257821 | 3.363343 | mattergen | mattergen_base |
mtgn_6101383_ | Na1 Li1 Bi2 | Na1 Li1 Bi2 | P4/mmm | 123 | 0.000768 | 2026-01-31 05:40:51 | 1,064 | 0.45266 | 0.452644 | 3.479821 | 0.000015 | 3.027176 | 3.027161 | 3.027176 | -12.359742 | 3.053948 | 3.053832 | 0.46363 | -12.309774 | 0.008591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.389768569920494, 0.0004074210055837, -0.0020464821141923], [-0.0002873674421896, 3.389777901790694, -0.0023979336895916], [0.0071456572374687, 0.0085164620668949, 8.765845618111964]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4130098819732666, 0.0, -0.004846698604523686], [-0.0006995492645431102, 3.413000035119586, -0.00573283014819088], [0.0, 0.0, 9.118439674377441]], "pbc": [true, true, true], "a": 3.4130133232869944, "b": 3.413004921537... | 2.19047 | 3.053948 | [
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0.0037311... | 1 | 1 | 0.428268 | 2.316004 | 0.288197 | 2.221933 | mattergen | mattergen_base |
mtgn_3603182_Rb1Mg1Cd1Sn2 | Rb1 Mg1 Cd1 Sn2 | Rb2 Mg2 Cd2 Sn4 | I-4m2 | 119 | -0.000009 | 2026-01-31 05:55:20 | 1,064 | 4.036578 | 4.093309 | 5.378664 | 0.056731 | 1.285355 | 1.342086 | 1.342086 | -11.790621 | 1.074227 | 1.096301 | 0.83266 | -12.36422 | 0.007276 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.611430515643843, 0.0072276935898553, -1.7177572542162955], [-0.6173812044971784, 4.57009301413947, -1.7166896506745462], [0.0247883390800299, 0.0268852357096724, 7.1621551108871975]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.846516667648411, -0.005620232254573279, -1.7979637197112572], [-0.6618638952446133, 4.800864706407568, -1.796618061947991], [-0.1764335048552188, -0.20331858832466648, 6.953827854160421]], "pbc": [true, true, true], "... | 1.001063 | 1.096301 | [
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-0.0045... | 1 | 1 | 1.270437 | 1.026073 | 1.261471 | 0.959239 | mattergen | mattergen_base |
mtgn_6089191_ | K1 Cd2 Sn2 | K2 Cd4 Sn4 | I4/mmm | 139 | -0.000027 | 2026-01-31 01:14:34 | 1,064 | 3.999926 | 4.06469 | 4.925556 | 0.064764 | 0.860866 | 0.92563 | 0.92563 | -11.027045 | 0.693188 | 0.768767 | 0.711057 | -11.74325 | 0.009395 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.552709170516806, 0.0141040523908844, -1.7005638841752104], [-0.6129900032857247, 4.511784188110315, -1.6997778893403492], [0.0475337572458363, 0.0529809048483264, 7.136560039428216]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.761743978976477, -0.001012991657482715, -1.7694038229691982], [-0.6568632510665595, 4.717392414923634, -1.7688826969551694], [-0.10975484340081242, -0.1281367100748554, 6.998401922348704]], "pbc": [true, true, true], ... | 0.724337 | 0.768767 | [
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-0.00946... | 1 | 1 | 1.561401 | 1.862945 | 1.633201 | 1.860082 | mattergen | mattergen_base |
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