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values | model stringclasses 168
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mtgn_1303725_K2Ca2Cu2O4 | K2 Ca2 Cu2 O4 | K2 Ca2 Cu2 O4 | P2_1/m | 11 | null | 2025-11-13 08:53:17 | 1,064 | 1.965468 | 2.033635 | 1.946368 | 0.068167 | 0.087267 | 0.0191 | 0.087267 | -49.948774 | 0.007912 | 0.008433 | 0.006833 | -51.097939 | 0.005613 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.244322872561147, 0.0001855298387489, -0.0010781464045009], [5.2188624281e-06, 6.238891311512209, -2.3960942443765494], [-0.0003003689931459, 0.0157707407945257, 7.80778279731739]], "pbc": [true, true, true], "a": 4.24... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.244322872561147, 0.00018552983874895, -0.0010781464045008854], [5.218862428056174e-06, 6.238891311512209, -2.3960942443765494], [-0.00030036899314590473, 0.015770740794525697, 7.80778279731739]], "pbc": [true, true, t... | 0.007726 | 0.008433 | [
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mtgn_3365896_K1Bi1B2O6 | K1 Bi1 B2 O6 | K3 Bi3 B6 O18 | R-3 | 148 | 0.006031 | 2025-11-13 09:21:11 | 1,064 | 2.49898 | 2.535106 | 2.106075 | 0.036126 | 0.429031 | 0.392904 | 0.429031 | -66.280281 | 0.044718 | 0.046507 | 0.023527 | -66.177773 | 0.005074 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7307283477242486, -0.0027235803793942, 1.8247293057621992], [2.017275951439552, 4.28119092674618, 1.826743064234734], [0.0126682584280032, 0.0112825376734769, 7.016118058363831]], "pbc": [true, true, true], "a": 5.070... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7307283477242486, -0.002723580379394231, 1.8247293057621992], [2.017275951439552, 4.28119092674618, 1.826743064234734], [0.012668258428003207, 0.011282537673476898, 7.016118058363831]], "pbc": [true, true, true], "a":... | 0.038251 | 0.046507 | [
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mtgn_3174537_K1Li1Cd2Bi2 | K1 Li1 Cd2 Bi2 | K1 Li1 Cd2 Bi2 | P-3m1 | 164 | -0.002228 | 2025-11-13 05:50:28 | 1,064 | 5.186707 | 5.181114 | 4.338158 | 0.005593 | 0.842956 | 0.84855 | 0.84855 | -13.936738 | 1.25277 | 1.257674 | 0.524416 | -14.441276 | 0.017785 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.004911933666462, -0.0002816959105314, 0.0035662728917007], [-2.4970712955407484, 4.33366386332828, -0.0008790481028919], [0.0040163541735766, -0.0004673208330434, 8.75740257292647]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.004911933666462, -0.00028169591053143274, 0.003566272891700665], [-2.4970712955407484, 4.33366386332828, -0.000879048102891877], [0.004016354173576621, -0.0004673208330433654, 8.75740257292647]], "pbc": [true, true, t... | 1.01162 | 1.257674 | [
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mtgn_3581716_K1Ca2W1O5 | K1 Ca2 W1 O5 | K2 Ca4 W2 O10 | C2/m | 12 | 0.015369 | 2025-11-13 08:46:17 | 1,064 | 1.642983 | 2.124148 | 1.920252 | 0.481165 | 0.203896 | 0.277269 | 0.481165 | -64.625981 | 0.147628 | 0.028364 | 0.077906 | -59.273407 | 0.020278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.870732633450384, -0.0017263489200308, -1.2381533900787576], [-0.9039880634431456, 5.206343426502137, -2.833197590590871], [0.0040471827661387, -0.0610103641657279, 6.682147780019812]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.870967203904127, -0.0017263768460070595, -1.23822796133062], [-0.9040374838406677, 5.2069228338760185, -2.833352154811213], [0.00406705707964707, -0.060959758032585236, 6.682611523742064]], "pbc": [true, true, true], ... | 0.084633 | 0.147628 | [
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mtgn_3174622_K2Cd2Au2S4 | K2 Cd2 Au2 S4 | K4 Cd4 Au4 S8 | Cmme | 67 | 0.003642 | 2025-11-13 08:20:33 | 1,064 | 2.482903 | 2.477754 | 2.481343 | 0.005149 | 0.003588 | 0.001561 | 0.005149 | -33.362299 | 0.010472 | 0.012935 | 0.012715 | -33.896435 | 0.003353 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.687725684060698, -0.0173676461064117, 0.048120655430779], [0.0404286227213628, 6.144355569718579, -3.0331109240260106], [-0.0270594792868665, -0.0033276439610286, 7.770487763978808]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.687725684060698, -0.01736764610641167, 0.048120655430779036], [0.04042862272136282, 6.144355569718579, -3.0331109240260106], [-0.027059479286866472, -0.0033276439610285626, 7.770487763978808]], "pbc": [true, true, tru... | 0.012041 | 0.012935 | [
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0.02527... | 6 | 6 | 0.059093 | 0.116762 | 0.06196 | 0.118363 | mattergen | mattergen_base |
mtgn_3641764_K1Ga3Au1 | K1 Ga3 Au1 | K2 Ga6 Au2 | I4mm | 107 | 0.000014 | 2025-11-13 07:40:00 | 1,064 | 4.621794 | 4.685762 | 4.446376 | 0.063968 | 0.239385 | 0.175418 | 0.239385 | -14.247443 | 1.718889 | 1.713553 | 1.217441 | -14.652136 | 0.009482 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315220625071219, -0.0096263998220214, -1.6137205755033874], [-0.5944672211646747, 4.272680721476585, -1.619171692692568], [-0.0625037673427545, -0.066413512815378, 6.379511925460903]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315220625071219, -0.009626399822021405, -1.6137205755033874], [-0.5944672211646747, 4.272680721476585, -1.619171692692568], [-0.0625037673427545, -0.06641351281537801, 6.379511925460903]], "pbc": [true, true, true], "... | 1.549961 | 1.718889 | [
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mtgn_579902_K4Ge4 | K4 Ge4 | K4 Ge4 | P-1 | 2 | null | 2025-11-13 07:29:59 | 1,064 | 2.820925 | 4.014589 | 1.960125 | 1.193664 | 2.054464 | 0.8608 | 2.054464 | -22.813187 | 1.006886 | 0.990064 | 1.144417 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.464884178383244, -0.0779357775633686, 0.25383851703335], [-1.6636845042851067, 6.107453384566802, -2.5470906733001986], [-0.1161368111990903, 0.0586830282203435, 6.954538835594342]], "pbc": [true, true, true], "a": 6.... | null | 1.047122 | 1.144417 | null | [
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0.007611582... | null | 6 | null | null | 1.940392 | 1.041947 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_816952_K1H4F5 | K1 H4 F5 | K1 H4 F5 | P1 | 1 | 0.0013 | 2025-11-13 06:48:44 | 1,064 | 1.312059 | 1.344507 | 1.313735 | 0.032448 | 0.030772 | 0.001676 | 0.032448 | -42.547101 | 0.000267 | 0.000298 | 0.000266 | -43.000362 | 0.022415 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.953736592074893, -0.0507315858205431, -0.9591272467101577], [0.1976110912683675, 5.116588154264491, -1.9681738994766569], [-0.0596951351235796, -0.0842756362156514, 6.55293347143148]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.953736592074893, -0.05073158582054305, -0.9591272467101577], [0.19761109126836754, 5.116588154264491, -1.9681738994766569], [-0.0596951351235796, -0.08427563621565136, 6.55293347143148]], "pbc": [true, true, true], "a... | 0.000277 | 0.000298 | [
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mtgn_3573467_K2Na2Cd2O4 | K2 Na2 Cd2 O4 | K4 Na4 Cd4 O8 | C2/c | 15 | 0.000587 | 2025-11-13 04:11:08 | 1,064 | 2.039941 | 2.042184 | 2.068457 | 0.002243 | 0.026274 | 0.028517 | 0.028517 | -37.893173 | 0.128288 | 0.117105 | 0.104957 | -38.161453 | 0.010597 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4798868689480535, -0.2602459550021551, -3.7548724700289524], [0.3851308540911982, 5.640451659688647, 1.4187315899677828], [-0.5763693274375342, 1.6798008810856193, 9.009812650309078]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.479342461158402, -0.2604490453775352, -3.7546343117481724], [0.38475347141513855, 5.639586480754471, 1.4186122342839007], [-0.5770029230869774, 1.679765822914509, 9.008494974895745]], "pbc": [true, true, true], "a": 5... | 0.116784 | 0.128288 | [
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mtgn_3258826_K2Ca2Cl6 | K2 Ca2 Cl6 | K4 Ca4 Cl12 | C2/m | 12 | 0.001331 | 2025-11-13 08:46:18 | 1,064 | 1.585497 | 1.583257 | 1.570828 | 0.002241 | 0.012428 | 0.014669 | 0.014669 | -39.292596 | 0.001325 | 0.001326 | 0.001273 | -39.542412 | 0.004569 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.188598882007892, -0.0116917474554437, -1.266488635738919], [-3.7781755463804307, 6.1166614754741975, -1.2630182505282292], [-0.0139571226355132, -0.0332789342901471, 7.895357346235235]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.188598882007892, -0.011691747455443711, -1.266488635738919], [-3.7781755463804307, 6.1166614754741975, -1.2630182505282292], [-0.013957122635513151, -0.03327893429014711, 7.895357346235235]], "pbc": [true, true, true]... | 0.001308 | 0.001326 | [
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-0.03... | 6 | 6 | 0.02725 | 0.024385 | 0.027139 | 0.024133 | mattergen | mattergen_base |
mtgn_3681096_K1Li2H1O2 | K1 Li2 H1 O2 | K2 Li4 H2 O4 | I4mm | 107 | 0.007234 | 2025-11-13 05:34:11 | 1,064 | 1.71811 | 1.720989 | 1.77958 | 0.002879 | 0.058591 | 0.06147 | 0.06147 | -27.483063 | 0.00163 | 0.001656 | 0.001995 | -27.538105 | 0.009538 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3462257243159366, -0.0037313011509404, -1.2204496909457974], [-0.4412121677408166, 3.317235541138362, -1.2198609342796976], [0.0893910990226842, 0.1010047419490432, 5.442538420703158]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3462257243159366, -0.0037313011509403633, -1.2204496909457974], [-0.44121216774081656, 3.317235541138362, -1.2198609342796976], [0.08939109902268418, 0.10100474194904324, 5.442538420703158]], "pbc": [true, true, true]... | 0.00176 | 0.001995 | [
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mtgn_3170644_K2N2O4 | K2 N2 O4 | K4 N4 O8 | C2/c | 15 | -0.000003 | 2025-11-13 05:00:26 | 1,064 | 1.644022 | 1.667996 | 1.390324 | 0.023974 | 0.277672 | 0.253698 | 0.277672 | -46.124317 | 0.00295 | 0.003177 | 0.000899 | -46.296326 | 0.008232 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.292727500644858, -0.0869556192765064, -2.1276076488217135], [-0.3144693121659768, 4.283633413263719, -2.2117185212377644], [-0.0372616438527931, 0.0956657699477244, 8.440471607893125]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.292727500644858, -0.0869556192765064, -2.1276076488217135], [-0.3144693121659768, 4.283633413263719, -2.2117185212377644], [-0.03726164385279309, 0.09566576994772438, 8.440471607893125]], "pbc": [true, true, true], "a... | 0.002342 | 0.003177 | [
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-0.02838... | 7 | 7 | 0.276429 | 0.00989 | 0.27646 | 0.011723 | mattergen | mattergen_base |
mtgn_612142_K1Rb2Pt1Br6 | K1 Rb2 Pt1 Br6 | K4 Rb8 Pt4 Br24 | Fm-3m | 225 | 0.011154 | 2025-11-13 02:27:11 | 1,064 | 1.823826 | 1.821024 | 1.832563 | 0.002802 | 0.011538 | 0.008736 | 0.011538 | -29.807088 | 0.057818 | 0.058566 | 0.055551 | -30.039722 | 0.001212 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.961049671817649, -0.0043114251832042, 4.012716621372919], [2.3177775545380035, 6.562571849672801, 4.011533206365718], [-0.0058289928088191, -0.0016134564188251, 8.035213157717298]], "pbc": [true, true, true], "a": 8.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.968740843998558, -0.003845812050055381, 4.018132437508025], [2.3214530888205305, 6.5688974584833595, 4.015782065540624], [-0.0043169410791660595, -0.0019686039064514284, 8.043423220563753]], "pbc": [true, true, true],... | 0.057312 | 0.058566 | [
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0.01852... | 6 | 6 | 0.170618 | 0.105832 | 0.176032 | 0.106152 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3592701_K2In2P2 | K2 In2 P2 | K4 In4 P4 | C2/m | 12 | 0.000006 | 2025-11-13 05:59:20 | 1,064 | 3.587065 | 3.399665 | 3.074331 | 0.1874 | 0.325334 | 0.512734 | 0.512734 | -20.227093 | 0.093461 | 0.302692 | 0.203491 | -20.753542 | 0.009806 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.318948126616724, -0.0021370312501048, -0.0014188779626407], [-2.156459721619836, 5.359913282458727, -0.960954178881026], [-0.0024643030180462, 0.0777351477770555, 7.811318131361818]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.318948126616724, -0.002137031250104792, -0.0014188779626406669], [-2.156459721619836, 5.359913282458727, -0.960954178881026], [-0.002464303018046221, 0.07773514777705548, 7.811318131361818]], "pbc": [true, true, true]... | 0.199881 | 0.302692 | [
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mtgn_862389_K2Li2C2N4 | K2 Li2 C2 N4 | K4 Li4 C4 N8 | C2/m | 12 | 0.001701 | 2025-11-13 05:40:12 | 1,064 | 1.584141 | 1.954357 | 1.804884 | 0.370217 | 0.149473 | 0.220744 | 0.370217 | -63.249122 | 0.001105 | 0.003531 | 0.002604 | -63.508114 | 0.011695 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.111200952671347, 0.0004066077499163, 0.0017265079449914], [-2.056432411809543, 4.75415504239798, -1.6910667287407193], [-0.0044989048235693, 0.1113254034495329, 7.8049972915707055]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.111200952671347, 0.0004066077499162796, 0.0017265079449913815], [-2.056432411809543, 4.75415504239798, -1.6910667287407193], [-0.004498904823569284, 0.11132540344953287, 7.8049972915707055]], "pbc": [true, true, true]... | 0.002413 | 0.003531 | [
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0.0697... | 6 | 6 | 0.439843 | 0.070973 | 0.440942 | 0.070976 | mattergen | mattergen_base |
mtgn_1380869_K1Cd1Ni2H5 | K1 Cd1 Ni2 H5 | K2 Cd2 Ni4 H10 | Cmmm | 65 | 0.001549 | 2025-11-13 08:08:40 | 1,064 | 3.438726 | 6.95016 | 2.156811 | 3.511434 | 4.793349 | 1.281915 | 4.793349 | -30.33433 | 1.238642 | 3.860767 | 0.105039 | -31.242334 | 0.005787 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.657558518338583, 0.0029264617190652, 0.0028180783875715], [-2.3328552514348377, 4.211538151397798, 0.0082734266840908], [-9.58382738913e-05, -0.011769488529165, 5.861037283983033]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.657558518338583, 0.0029264617190651525, 0.002818078387571505], [-2.3328552514348377, 4.211538151397798, 0.008273426684090797], [-9.583827389127155e-05, -0.011769488529164976, 5.861037283983033]], "pbc": [true, true, t... | 1.734816 | 3.860767 | [
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mtgn_868675_K1Ca2Pd1O4 | K1 Ca2 Pd1 O4 | K2 Ca4 Pd2 O8 | Immm | 71 | 0.005166 | 2025-11-13 08:49:30 | 1,064 | 1.95683 | 2.419128 | 2.562883 | 0.462298 | 0.143754 | 0.606053 | 0.606053 | -45.072472 | 0.0799 | 0.345228 | 0.356747 | -45.272968 | 0.003196 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.426862756734748, -0.0004293913666861, -0.9678022833495047], [-0.7597959440606583, 5.293621125954417, -2.693869750832857], [0.0173571836236836, -0.0191623056179608, 6.61368391349902]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.426862756734748, -0.00042939136668613273, -0.9678022833495047], [-0.7597959440606583, 5.293621125954417, -2.693869750832857], [0.017357183623683586, -0.01916230561796082, 6.61368391349902]], "pbc": [true, true, true],... | 0.260625 | 0.356747 | [
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mtgn_651229_K1Bi1F6 | K1 Bi1 F6 | K3 Bi3 F18 | R-3 | 148 | 0.000831 | 2025-11-13 09:16:17 | 1,064 | 1.529937 | 1.529839 | 1.530852 | 0.000098 | 0.001013 | 0.000915 | 0.001013 | -33.367139 | 0.00268 | 0.00268 | 0.002646 | -33.921753 | 0.000161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.328950332010224, 0.0043157405459877, -2.62055873195186], [-3.296935705984818, 4.949135025348265, -0.002296848799365], [-0.086511589201651, -0.0534525947762402, 6.5690262555716465]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.328950332010224, 0.004315740545987702, -2.62055873195186], [-3.296935705984818, 4.949135025348265, -0.0022968487993649906], [-0.08651158920165097, -0.05345259477624023, 6.5690262555716465]], "pbc": [true, true, true],... | 0.002668 | 0.00268 | [
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mtgn_1301275_K1Na2P1S4 | K1 Na2 P1 S4 | K2 Na4 P2 S8 | I-42m | 121 | 0.002863 | 2025-11-13 04:36:18 | 1,064 | 2.082265 | 2.074567 | 2.074205 | 0.007698 | 0.000362 | 0.00806 | 0.00806 | -33.052848 | 0.005211 | 0.005158 | 0.005134 | -32.860352 | 0.006621 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.987933575952942, 0.0010059892920479, -3.851970900279573], [-2.4955650131416505, 5.441471165299375, -3.8527837151427176], [-0.0612147093881252, -0.0953074658935399, 6.471258081150643]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.987933575952942, 0.0010059892920479107, -3.851970900279573], [-2.4955650131416505, 5.441471165299375, -3.8527837151427176], [-0.06121470938812522, -0.09530746589353987, 6.471258081150643]], "pbc": [true, true, true], ... | 0.005168 | 0.005211 | [
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mtgn_3399402_K1Rb2H6Ir1 | K1 Rb2 H6 Ir1 | K1 Rb2 H6 Ir1 | P-3m1 | 164 | 0.000122 | 2025-11-13 02:38:21 | 1,064 | 1.778207 | 1.777898 | 1.803059 | 0.000309 | 0.025162 | 0.024852 | 0.025162 | -35.479695 | 0.004443 | 0.004443 | 0.004797 | -35.606377 | 0.00858 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.074776918473299, -0.0095339948237453, 0.006198719418863], [-3.0313197067263213, 5.266807795651128, 0.0098301820782863], [-0.0108388954437974, -0.0118997459426078, 6.648154395415591]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.074776918473299, -0.009533994823745251, 0.006198719418862958], [-3.0313197067263213, 5.266807795651128, 0.009830182078286292], [-0.010838895443797394, -0.011899745942607828, 6.648154395415591]], "pbc": [true, true, tr... | 0.004561 | 0.004797 | [
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-0.043427... | 6 | 6 | 0.928894 | 0.586624 | 0.933728 | 0.587247 | mattergen | mattergen_base |
mtgn_3314546_K1Ca1Ga1F6 | K1 Ca1 Ga1 F6 | K1 Ca1 Ga1 F6 | P312 | 149 | 0.001535 | 2025-11-13 08:34:00 | 1,064 | 1.406094 | 1.427165 | 1.427095 | 0.021071 | 0.00007 | 0.021001 | 0.021071 | -45.148762 | 0.000533 | 0.000596 | 0.000596 | -45.672665 | 0.002678 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6125162428395265, 0.0010701166348126, 0.0041793056468652], [0.0003877159270782, 4.945762429079478, 2.852696351319863], [-0.0017208611050114, 0.0022202065664556, 5.711651054914026]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6125162428395265, 0.0010701166348126283, 0.004179305646865229], [0.0003877159270782379, 4.945762429079478, 2.852696351319863], [-0.001720861105011377, 0.002220206566455552, 5.711651054914026]], "pbc": [true, true, tru... | 0.000575 | 0.000596 | [
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-0.1345... | 9 | 9 | 0.009398 | -0.014729 | 0.008966 | -0.014921 | mattergen | mattergen_base |
mtgn_992563_K1Na1Y2Te4 | K1 Na1 Y2 Te4 | K1 Na1 Y2 Te4 | P2/m | 10 | null | 2025-11-13 04:49:51 | 1,064 | 3.033126 | 2.95954 | 2.708986 | 0.073586 | 0.250554 | 0.324139 | 0.324139 | -38.731802 | 0.039398 | 0.034296 | 0.022518 | -38.734055 | 0.001141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4764736519277, -0.0008921854733834, 0.0017497942998318], [0.0011647058008686, 7.3752227031239075, -2.3964920480859364], [-0.0024193369138012, -0.0056973322931137, 8.354508205686619]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4764736519277, -0.0008921854733833519, 0.0017497942998318339], [0.0011647058008686277, 7.3752227031239075, -2.3964920480859364], [-0.0024193369138012016, -0.005697332293113728, 8.354508205686619]], "pbc": [true, true,... | 0.032071 | 0.039398 | [
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0.03378618... | 1 | 1 | 0.261395 | 0.015896 | 0.262277 | 0.017168 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3397921_K2Ga2I6 | K2 Ga2 I6 | K4 Ga4 I12 | C2 | 5 | 0.000486 | 2025-11-13 08:04:47 | 1,064 | 1.91845 | 1.925093 | 1.923756 | 0.006642 | 0.001337 | 0.005306 | 0.006642 | -26.269483 | 0.007141 | 0.009039 | 0.00603 | -26.361362 | 0.015294 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.506779683434413, 0.0753056315836171, -0.3990833019893467], [-3.311422266203503, 7.788679258396673, -0.3464318457354179], [-0.001518333275798, -0.0032143994769798, 8.250397809808314]], "pbc": [true, true, true], "a": 8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.506779683434413, 0.07530563158361712, -0.39908330198934666], [-3.311422266203503, 7.788679258396673, -0.3464318457354179], [-0.0015183332757979947, -0.003214399476979807, 8.250397809808314]], "pbc": [true, true, true]... | 0.007403 | 0.009039 | [
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0.01448839... | 1 | 1 | 0.141747 | 0.069815 | 0.142823 | 0.069176 | mattergen | mattergen_base |
mtgn_3624609_K1Li1I2O6 | K1 Li1 I2 O6 | K3 Li3 I6 O18 | R3 | 146 | 0.003036 | 2025-11-13 05:43:31 | 1,064 | 1.842339 | 2.034312 | 2.05064 | 0.191973 | 0.016328 | 0.208302 | 0.208302 | -45.004578 | 0.00342 | 0.00494 | 0.005047 | -45.142361 | 0.015506 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.171130333369646, -0.0235579158072024, 2.903082523848577], [1.4209322954642782, 4.862462864435377, 2.9099843670626373], [0.0224561414557074, -0.0034971195567399, 5.846830468899905]], "pbc": [true, true, true], "a": 6.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.171130333369646, -0.023557915807202425, 2.903082523848577], [1.4209322954642782, 4.862462864435377, 2.9099843670626373], [0.022456141455707426, -0.0034971195567398985, 5.846830468899905]], "pbc": [true, true, true], "... | 0.004469 | 0.005047 | [
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mtgn_3443979_K2Be2F6 | K2 Be2 F6 | K2 Be2 F6 | P-1 | 2 | 0.003379 | 2025-11-13 09:29:02 | 1,064 | 1.364258 | 1.364844 | 1.367077 | 0.000586 | 0.002233 | 0.002819 | 0.002819 | -51.671646 | 0.00033 | 0.00033 | 0.000329 | -52.183075 | 0.008629 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6061781882235175, -0.008210383628412, 0.1947626534275415], [-0.023633486988646, 5.0108172149179, -2.199435570883584], [0.0471583632979816, 0.0541504627018803, 6.8906435318211665]], "pbc": [true, true, true], "a": 4.61... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6061781882235175, -0.00821038362841197, 0.1947626534275415], [-0.023633486988646007, 5.0108172149179, -2.199435570883584], [0.04715836329798157, 0.05415046270188035, 6.8906435318211665]], "pbc": [true, true, true], "a... | 0.00033 | 0.00033 | [
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mtgn_3453710_K2Ge2Pt2 | K2 Ge2 Pt2 | K4 Ge4 Pt4 | Cmme | 67 | 0.000074 | 2025-11-13 07:04:58 | 1,064 | 2.983876 | 2.983709 | 3.852569 | 0.000167 | 0.86886 | 0.868693 | 0.86886 | -25.711313 | 1.904 | 1.904342 | 0.878115 | -26.124054 | 0.009145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.397198934783204, -0.3788003817871927, -0.0010862279304972], [-0.3798216501959175, 4.397107995211982, 0.0005663805049695], [0.0005174380695059, 0.0039883810977043, 9.561141634042267]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.397198934783204, -0.3788003817871927, -0.0010862279304971662], [-0.37982165019591746, 4.397107995211982, 0.0005663805049694643], [0.0005174380695058904, 0.0039883810977042545, 9.561141634042267]], "pbc": [true, true, ... | 1.562152 | 1.904342 | [
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0.0163223463546... | 6 | 6 | 0.909269 | 1.514815 | 0.89816 | 1.47781 | mattergen | mattergen_base |
mtgn_1304506_K2Li2F4 | K2 Li2 F4 | K2 Li2 F4 | P4/nmm | 129 | 0.0019 | 2025-11-13 05:22:37 | 1,064 | 1.43715 | 1.43708 | 1.44007 | 0.00007 | 0.002989 | 0.002919 | 0.002989 | -35.778549 | 0.000487 | 0.000487 | 0.000486 | -36.187119 | 0.004897 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8416859177452976, 0.004775546909411, -0.0008795698503782], [-0.0035901318691609, 3.837973240120917, -0.000574993667058], [0.003380309933302, 0.0004472076297017, 7.615926492890232]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8416859177452976, 0.004775546909410992, -0.0008795698503781679], [-0.0035901318691609323, 3.837973240120917, -0.0005749936670580155], [0.003380309933302043, 0.0004472076297016695, 7.615926492890232]], "pbc": [true, tr... | 0.000487 | 0.000487 | [
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... | 4 | 4 | -0.029005 | 0.010506 | -0.029395 | 0.010361 | mattergen | mattergen_base |
mtgn_1277635_K2Cl2 | K2 Cl2 | K2 Cl2 | P6_3/mmc | 194 | 0.008261 | 2025-11-13 07:58:25 | 1,064 | 1.582341 | 1.582372 | 1.595306 | 0.000032 | 0.012934 | 0.012966 | 0.012966 | -13.50803 | 0.001232 | 0.001232 | 0.001285 | -13.590437 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.40651444001877, -0.0004621068629179, 0.0028708238761528], [-2.2007338839492356, 3.817729906809158, 0.0033793630757988], [-0.0015255790277003, -0.0029119011928488, 7.790245590933626]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.40651444001877, -0.00046210686291792223, 0.0028708238761527855], [-2.2007338839492356, 3.817729906809158, 0.00337936307579882], [-0.0015255790277003054, -0.002911901192848839, 7.790245590933626]], "pbc": [true, true, ... | 0.00125 | 0.001285 | [
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-0.0320... | 6 | 6 | 0.083764 | 0.059371 | 0.083764 | 0.059371 | mattergen | mattergen_base |
mtgn_639990_K2Be2Cl6 | K2 Be2 Cl6 | K2 Be2 Cl6 | P-1 | 2 | 0.001089 | 2025-11-13 09:34:55 | 1,064 | 1.59587 | 1.603434 | 1.600438 | 0.007564 | 0.002996 | 0.004568 | 0.007564 | -37.463476 | 0.001128 | 0.001154 | 0.001156 | -37.377331 | 0.016202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.99148799674705, 0.0262447348496792, 1.2053287626640183], [0.7807158926260825, 7.4906522203066634, 3.561350862044122], [-0.0132356817061747, -0.0078487129743472, 6.7078878804645266]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.99148799674705, 0.026244734849679246, 1.2053287626640183], [0.7807158926260825, 7.4906522203066634, 3.561350862044122], [-0.013235681706174694, -0.00784871297434721, 6.7078878804645266]], "pbc": [true, true, true], "a... | 0.001146 | 0.001156 | [
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-0.027... | 6 | 6 | 0.042187 | 0.022697 | 0.042017 | 0.023811 | mattergen | mattergen_base |
mtgn_1061816_K2Bi2Te4 | K2 Bi2 Te4 | K2 Bi2 Te4 | P2_1/m | 11 | 0.000366 | 2025-11-13 09:06:20 | 1,064 | 4.586578 | 3.404286 | 3.736782 | 1.182292 | 0.332496 | 0.849797 | 1.182292 | -27.127864 | 0.240419 | 0.29927 | 0.121401 | -27.255466 | 0.01528 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.555250855615742, 0.000377463615737, 0.0007111794453169], [-0.0009488739257136, 7.014157953771965, -0.5019179002763965], [-0.0003240975041194, -0.1216043073747394, 10.03461031544498]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.555250855615742, 0.0003774636157369769, 0.000711179445316861], [-0.0009488739257135552, 7.014157953771965, -0.5019179002763965], [-0.0003240975041193897, -0.12160430737473936, 10.03461031544498]], "pbc": [true, true, ... | 0.220363 | 0.29927 | [
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0.050... | 1 | 1 | 0.893206 | 0.452981 | 0.902511 | 0.444483 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_864468_K2Na4Sb2 | K2 Na4 Sb2 | K2 Na4 Sb2 | Pmmn | 59 | -0.000138 | 2025-11-13 04:32:21 | 1,064 | 2.746744 | 3.364282 | 3.402289 | 0.617538 | 0.038007 | 0.655546 | 0.655546 | -19.029264 | 0.33121 | 0.814735 | 1.026485 | -19.180637 | 0.031766 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.230744905906829, 0.0047054361512331, -0.0105596156996271], [-0.0061612852680816, 6.897414601193296, -0.0029588770222611], [0.0157647899622638, 0.0065980399953017, 7.845233628037886]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.230744905906829, 0.0047054361512331245, -0.010559615699627125], [-0.006161285268081562, 6.897414601193296, -0.0029588770222610736], [0.015764789962263846, 0.006598039995301664, 7.845233628037886]], "pbc": [true, true,... | 0.724144 | 1.026485 | [
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-0.04... | 1 | 1 | 0.813169 | 0.813818 | 0.787304 | 0.795379 | mattergen | mattergen_base |
mtgn_587079_K2N2 | K2 N2 | K2 N2 | P-1 | 2 | 0.017815 | 2025-11-13 05:09:39 | 1,064 | 0.504954 | 0.594443 | 1.628871 | 0.08949 | 1.034428 | 1.123917 | 1.123917 | -18.904824 | 1.791055 | 2.093218 | 0.924782 | -18.964882 | 0.05685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.537914360747175, 0.0581650142169436, 0.0872007070377212], [-2.0154255511118038, 3.709711424334237, -1.47796590905e-05], [0.1462980957287291, 0.1661188779243246, 8.614965296613212]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.537914360747175, 0.058165014216943645, 0.08720070703772123], [-2.0154255511118038, 3.709711424334237, -1.4779659090452456e-05], [0.1462980957287291, 0.16611887792432464, 8.614965296613212]], "pbc": [true, true, true],... | 1.603018 | 2.093218 | [
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0.0... | 6 | 6 | 0.300101 | 0.701841 | 0.308786 | 0.661665 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_1295569_K1Bi1Pb2O6 | K1 Bi1 Pb2 O6 | K3 Bi3 Pb6 O18 | R3 | 146 | 0.002123 | 2025-11-13 09:20:43 | 1,064 | 2.870828 | 2.950863 | 2.943551 | 0.080035 | 0.007312 | 0.072723 | 0.080035 | -52.747109 | 0.337272 | 0.284239 | 0.834859 | -52.844723 | 0.004484 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2915798045111595, 0.0003755690985769, 2.582295780475856], [2.0164243312114065, 4.893205457392333, 2.5854593666672887], [0.0176126957353918, 0.0132166402911363, 6.678170183802978]], "pbc": [true, true, true], "a": 5.88... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2915798045111595, 0.0003755690985768629, 2.582295780475856], [2.0164243312114065, 4.893205457392333, 2.5854593666672887], [0.017612695735391766, 0.013216640291136327, 6.678170183802978]], "pbc": [true, true, true], "a... | 0.485457 | 0.834859 | [
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-... | 0 | 0 | 0.266932 | 0.553389 | 0.266254 | 0.554081 | mattergen | mattergen_base |
mtgn_3147866_K1Na1Pb1F6 | K1 Na1 Pb1 F6 | K1 Na1 Pb1 F6 | P312 | 149 | 0.000257 | 2025-11-13 03:59:10 | 1,064 | 1.486709 | 1.513673 | 1.513739 | 0.026963 | 0.000066 | 0.027029 | 0.027029 | -38.662408 | 0.002018 | 0.002114 | 0.002114 | -39.12405 | 0.006429 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5744620627997765, 0.0002355384694706, -0.0005542171820893], [-0.0008206333336244, 5.1709970031032775, -2.9895595773095724], [0.0039416061259807, 0.0008288404729477, 5.97592358393787]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5744620627997765, 0.00023553846947057288, -0.0005542171820893016], [-0.0008206333336243734, 5.1709970031032775, -2.9895595773095724], [0.003941606125980708, 0.0008288404729476555, 5.97592358393787]], "pbc": [true, tru... | 0.002082 | 0.002114 | [
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-... | 6 | 6 | 0.092821 | 0.114167 | 0.095356 | 0.115623 | mattergen | mattergen_base |
mtgn_610124_K1Rb5Te3 | K1 Rb5 Te3 | K2 Rb10 Te6 | Imm2 | 44 | 0.001018 | 2025-11-13 02:07:38 | 1,064 | 2.040961 | 2.041035 | 2.040937 | 0.000074 | 0.000098 | 0.000024 | 0.000098 | -24.231665 | 0.011073 | 0.011097 | 0.011122 | -24.267773 | 0.003998 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.744146692435118, 0.0198757992858434, 1.728803234415389], [-1.0571751867684918, 7.674980236046973, 3.439319135084241], [0.0104818731615159, 0.0313823022900878, 10.382532769527288]], "pbc": [true, true, true], "a": 5.99... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.792846392436341, 0.021412118072984754, 1.7438316748851934], [-1.065085413310063, 7.742977992190677, 3.4717581631455414], [0.010081346030594114, 0.03430582104671231, 10.474408194741684]], "pbc": [true, true, true], "a"... | 0.011098 | 0.011122 | [
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-0.0489... | 1 | 1 | 0.25163 | 0.181942 | 0.200461 | 0.175132 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3048723_K1Pt1Br6 | K1 Pt1 Br6 | K1 Pt1 Br6 | P-1 | 2 | 0.005426 | 2025-11-13 03:37:03 | 1,064 | 2.178794 | 2.56396 | 2.348711 | 0.385166 | 0.215249 | 0.169917 | 0.385166 | -21.533411 | 0.382023 | 0.444625 | 0.321623 | -21.720304 | 0.024959 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.090825426457503, 0.1260297629916767, -2.6301233949319274], [-1.4005810347967056, 6.385018171673976, -1.2578129147211274], [-0.2114958070467973, -0.1184416784386715, 7.303209202670671]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.090825426457503, 0.1260297629916767, -2.6301233949319274], [-1.4005810347967056, 6.385018171673976, -1.2578129147211274], [-0.2114958070467973, -0.11844167843867151, 7.303209202670671]], "pbc": [true, true, true], "a"... | 0.382757 | 0.444625 | [
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0... | 6 | 6 | 0.186605 | 0.098456 | 0.186444 | 0.100055 | mattergen | mattergen_base |
mtgn_3377587_K1Mg1Al1O3 | K1 Mg1 Al1 O3 | K2 Mg2 Al2 O6 | I4mm | 107 | null | 2025-11-13 05:05:04 | 1,064 | 1.791453 | 1.791425 | 1.782471 | 0.000028 | 0.008954 | 0.008982 | 0.008982 | -36.00683 | 0.001814 | 0.001814 | 0.001627 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.567085860881059, 0.0019579889611407, -1.230619835262741], [-0.425926333886371, 3.5491284688919764, -1.2292708359047462], [-0.0035576027007292, -0.0138073488164191, 5.7699474396770585]], "pbc": [true, true, true], "a":... | null | 0.001752 | 0.001814 | null | [
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-0.035... | null | 0 | null | null | 0.024512 | -0.001696 | mattergen | mattergen_base |
mtgn_1358934_K1Ba1Sb2O6 | K1 Ba1 Sb2 O6 | K4 Ba4 Sb8 O24 | Fm-3m | 225 | 0.007654 | 2025-11-13 10:04:50 | 1,064 | 0.541146 | 0.541131 | 0.541105 | 0.000015 | 0.000027 | 0.000041 | 0.000041 | -58.752693 | 5.414069 | 5.413753 | 5.413279 | -58.811741 | 0.000667 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.093080087355328, -0.0012874148707482, 2.943737027615728], [1.6977988761224818, 4.802451728825192, 2.9429686184063297], [-0.002449929047452, -0.0009105123579567, 5.882826536958209]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.093080087355328, -0.001287414870748212, 2.943737027615728], [1.6977988761224818, 4.802451728825192, 2.9429686184063297], [-0.0024499290474520453, -0.0009105123579567405, 5.882826536958209]], "pbc": [true, true, true],... | 5.4137 | 5.414069 | [
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mtgn_3547374_K2Au2Cl6 | K2 Au2 Cl6 | K4 Au4 Cl12 | Immm | 71 | 0.000707 | 2025-11-13 10:43:12 | 1,064 | 1.729776 | 1.747575 | 1.94007 | 0.017799 | 0.192495 | 0.210294 | 0.210294 | -29.666881 | 0.004972 | 0.004177 | 0.00835 | -29.712662 | 0.012555 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.908195622805826, 0.0039095889670322, 1.4633499760899056], [1.207411709337639, 7.437134465463089, 4.90070916255092], [-0.0023664767252896, 0.081423992509942, 8.989634860343774]], "pbc": [true, true, true], "a": 5.12169... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.908195622805826, 0.003909588967032181, 1.4633499760899056], [1.207411709337639, 7.437134465463089, 4.90070916255092], [-0.00236647672528956, 0.08142399250994195, 8.989634860343774]], "pbc": [true, true, true], "a": 5.... | 0.005833 | 0.00835 | [
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0.01... | 6 | 6 | 0.203835 | 0.043491 | 0.207072 | 0.04505 | mattergen | mattergen_base |
mtgn_2865719_K2B2Cl6 | K2 B2 Cl6 | K4 B4 Cl12 | C2/m | 12 | 0.002651 | 2025-11-13 10:22:00 | 1,064 | 1.750344 | 1.756816 | 1.681993 | 0.006472 | 0.074823 | 0.06835 | 0.074823 | -39.571904 | 0.001685 | 0.001708 | 0.001338 | -39.5993 | 0.041187 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.043252689605, -0.0048754878528835, 3.196878750971145], [2.234878893335857, 5.609013200521157, 3.190652216754113], [0.0090820417541348, 0.0067167413501236, 7.600990348001339]], "pbc": [true, true, true], "a": 6.8367361... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.043252689605, -0.004875487852883523, 3.196878750971145], [2.234878893335857, 5.609013200521157, 3.190652216754113], [0.009082041754134792, 0.00671674135012357, 7.600990348001339]], "pbc": [true, true, true], "a": 6.83... | 0.001577 | 0.001708 | [
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-0.04188... | 6 | 6 | 0.159016 | 0.065599 | 0.160999 | 0.067584 | mattergen | mattergen_base |
mtgn_3633348_K1Ba1Cu1O2 | K1 Ba1 Cu1 O2 | K2 Ba2 Cu2 O4 | I4mm | 107 | 0.001712 | 2025-11-13 09:57:03 | 1,064 | 2.137729 | 2.141048 | 2.30391 | 0.003319 | 0.162861 | 0.166181 | 0.166181 | -24.510151 | 0.009239 | 0.009341 | 0.014128 | -24.955957 | 0.002478 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.815635696203161, 0.0010226600223347, -1.142574858035022], [-0.343165905105573, 3.799528292724221, -1.1427247003036072], [0.0150199224555264, 0.0180325038898093, 6.9857992649961735]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.815635696203161, 0.001022660022334706, -1.142574858035022], [-0.34316590510557304, 3.799528292724221, -1.1427247003036072], [0.015019922455526427, 0.018032503889809336, 6.9857992649961735]], "pbc": [true, true, true],... | 0.010903 | 0.014128 | [
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-0.069... | 0 | 0 | 0.024455 | -0.004896 | 0.024082 | -0.006092 | mattergen | mattergen_base |
mtgn_3529742_K4Au4 | K4 Au4 | K4 Au4 | Pnma | 62 | -0.000017 | 2025-11-13 10:53:10 | 1,064 | 4.609972 | 3.101082 | 3.250591 | 1.50889 | 0.149509 | 1.359381 | 1.50889 | -19.644505 | 0.399048 | 0.616204 | 0.454687 | -19.996262 | 0.022512 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.891811289446029, 0.0003795977337794, -0.0001018972034681], [-0.0007587531603546, 6.411766621369431, 0.0012114845096513], [0.0006902936630957, -0.0006175897102767, 8.75034289590283]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.891811289446029, 0.0003795977337793898, -0.00010189720346809914], [-0.0007587531603545826, 6.411766621369431, 0.0012114845096512688], [0.0006902936630956763, -0.0006175897102766696, 8.75034289590283]], "pbc": [true, t... | 0.48998 | 0.616204 | [
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-0.00873140... | 6 | 6 | 0.30032 | 1.346385 | 0.291687 | 1.350979 | mattergen | mattergen_base |
mtgn_1323524_K1Ba1C2O6 | K1 Ba1 C2 O6 | K1 Ba1 C2 O6 | Pm | 6 | 0.002697 | 2025-11-13 10:07:16 | 1,064 | 1.767104 | 2.036186 | 1.940958 | 0.269082 | 0.095228 | 0.173854 | 0.269082 | -69.309046 | 0.15316 | 0.284699 | 0.342666 | -69.612343 | 0.009323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.50508899302816, 0.0027182135484623, 0.2287316931806123], [-0.0100940608774088, 5.46311900905727, 0.0150401639586665], [0.0627889941014977, 0.0013555067757103, 6.907984964302256]], "pbc": [true, true, true], "a": 4.510... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.50508899302816, 0.002718213548462264, 0.22873169318061232], [-0.010094060877408828, 5.46311900905727, 0.015040163958666537], [0.06278899410149769, 0.0013555067757102977, 6.907984964302256]], "pbc": [true, true, true],... | 0.260175 | 0.342666 | [
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-0.0... | 8 | 8 | 0.248916 | 0.092065 | 0.248586 | 0.092637 | mattergen | mattergen_base |
mtgn_662582_K1Ba1Al1H6 | K1 Ba1 Al1 H6 | K1 Ba1 Al1 H6 | P3m1 | 156 | 0.001885 | 2025-11-13 09:59:10 | 1,064 | 2.078997 | 2.135798 | 2.135962 | 0.056802 | 0.000164 | 0.056965 | 0.056965 | -29.982944 | 0.005147 | 0.005782 | 0.005782 | -30.08407 | 0.012354 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.542085865580575, 0.0052350586399215, 0.0031043131801501], [-0.006382610595212, 4.728886007188231, -2.7395335155149896], [-0.000708159930236, 0.0068625013656737, 5.467255732557356]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.542085865580575, 0.005235058639921486, 0.0031043131801501023], [-0.006382610595211973, 4.728886007188231, -2.7395335155149896], [-0.0007081599302359903, 0.006862501365673652, 5.467255732557356]], "pbc": [true, true, t... | 0.00557 | 0.005782 | [
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-0.018077... | 6 | 6 | 0.216093 | 0.670353 | 0.210525 | 0.679828 | mattergen | mattergen_base |
mtgn_3142485_K1Au3 | K1 Au3 | K3 Au9 | R-3m | 166 | -0.000294 | 2025-11-13 10:44:16 | 1,064 | 2.289823 | 2.300502 | 2.178744 | 0.010679 | 0.121758 | 0.111079 | 0.121758 | -11.617443 | 0.041117 | 0.043686 | 0.015055 | -11.981368 | 0.017543 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.464903681608675, -0.0011639727165275, 1.8114038599080902], [1.8652241693791687, 4.056258496476693, 1.8110715742021644], [-0.0405877182880773, -0.0219022873679858, 6.49740145227441]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.464903681608675, -0.0011639727165275123, 1.8114038599080902], [1.8652241693791687, 4.056258496476693, 1.8110715742021644], [-0.040587718288077335, -0.021902287367985808, 6.49740145227441]], "pbc": [true, true, true], ... | 0.033286 | 0.043686 | [
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0.046388369... | 6 | 6 | 0.105734 | 0.486474 | 0.102061 | 0.466151 | mattergen | mattergen_base |
mtgn_3314245_K1B2Sb1O6 | K1 B2 Sb1 O6 | K1 B2 Sb1 O6 | P3 | 143 | 0.005124 | 2025-11-13 10:12:11 | 1,064 | 1.778906 | 1.778738 | 1.640184 | 0.000169 | 0.138554 | 0.138723 | 0.138723 | -68.292748 | 0.002867 | 0.002867 | 0.001463 | -68.295952 | 0.008632 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9637539850472026, 0.0059754560460827, 0.0051009935960215], [-2.487322683421055, 4.294442708978197, 0.0064522633199151], [-0.0050477698984004, -0.0020302462461047, 6.889722632554606]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9637539850472026, 0.0059754560460826825, 0.005100993596021505], [-2.487322683421055, 4.294442708978197, 0.006452263319915102], [-0.005047769898400423, -0.002030246246104685, 6.889722632554606]], "pbc": [true, true, tr... | 0.002399 | 0.002867 | [
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-0.1227413... | 8 | 8 | 0.089215 | 0.002847 | 0.089466 | 0.003851 | mattergen | mattergen_base |
mtgn_1041972_K2As2S4 | K2 As2 S4 | K4 As4 S8 | C2/m | 12 | -0.000616 | 2025-11-13 11:01:52 | 1,064 | 2.182259 | 2.338219 | 2.168672 | 0.155959 | 0.169547 | 0.013587 | 0.169547 | -33.21364 | 0.012487 | 0.016337 | 0.011758 | -33.333237 | 0.01389 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.437044746837814, -0.0577154231030385, -0.2184747668572262], [0.6071558104254259, 6.405188784207596, 0.6402115130645366], [0.1071205269578648, -0.0683814416507051, 6.4675247705948635]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.437044746837814, -0.05771542310303853, -0.21847476685722625], [0.6071558104254259, 6.405188784207596, 0.6402115130645366], [0.10712052695786475, -0.06838144165070509, 6.4675247705948635]], "pbc": [true, true, true], "... | 0.013528 | 0.016337 | [
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0.007... | 6 | 6 | 0.144533 | 0.067757 | 0.135207 | 0.06895 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_772648_K2Au2I6 | K2 Au2 I6 | K2 Au2 I6 | P2_1/m | 11 | 0.000409 | 2025-11-13 10:45:32 | 1,064 | 2.311797 | 2.717869 | 2.423396 | 0.406072 | 0.294473 | 0.111599 | 0.406072 | -24.103191 | 0.209058 | 0.334085 | 0.199617 | -24.359764 | 0.011751 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.344698271647671, 0.0263880958339195, -0.0127668914821233], [0.2183214489706737, 7.232833611548429, 0.0253975890957498], [0.0045040603644862, -0.047489593495364, 11.313301400851218]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.344698271647671, 0.02638809583391949, -0.012766891482123285], [0.21832144897067368, 7.232833611548429, 0.02539758909574981], [0.004504060364486201, -0.047489593495363976, 11.313301400851218]], "pbc": [true, true, true... | 0.247587 | 0.334085 | [
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0.07773561... | 6 | 6 | 0.196745 | 0.075132 | 0.198239 | 0.075857 | mattergen | mattergen_base |
mtgn_3545872_K1Ba1Rh1Cl6 | K1 Ba1 Rh1 Cl6 | K2 Ba2 Rh2 Cl12 | Cm | 8 | 0.000389 | 2025-11-13 09:47:37 | 1,064 | 2.105821 | 2.102611 | 2.10392 | 0.00321 | 0.001309 | 0.001901 | 0.00321 | -35.536555 | 0.009094 | 0.008466 | 0.008864 | -35.514896 | 0.012627 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.9322983294163745, -0.0084997910743999, 0.0975600711292077], [3.3697485308062336, 4.9576722257684285, 3.4007535549226384], [0.000919020085962, -0.0150112847079326, 7.001442600716474]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.9322983294163745, -0.00849979107439989, 0.09756007112920768], [3.3697485308062336, 4.9576722257684285, 3.4007535549226384], [0.0009190200859619648, -0.01501128470793256, 7.001442600716474]], "pbc": [true, true, true],... | 0.008808 | 0.009094 | [
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0.041... | 6 | 6 | 0.147868 | 0.07725 | 0.150443 | 0.077512 | mattergen | mattergen_base |
mtgn_3374077_K1Ba1H6Rh1 | K1 Ba1 H6 Rh1 | K1 Ba1 H6 Rh1 | P3m1 | 156 | 0.007559 | 2025-11-13 09:48:22 | 1,064 | 2.084308 | 2.249956 | 2.249889 | 0.165648 | 0.000067 | 0.165581 | 0.165648 | -34.137542 | 0.006189 | 0.01 | 0.01 | -34.337448 | 0.010983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.911228000350151, -0.0057767404823649, -0.0035903400912825], [0.0062866552371909, 4.790153292498571, -2.7555242673691205], [-0.0072758192689101, -0.0054853479061895, 5.528182088327515]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.911228000350151, -0.005776740482364857, -0.0035903400912824573], [0.0062866552371909174, 4.790153292498571, -2.7555242673691205], [-0.0072758192689100646, -0.00548534790618946, 5.528182088327515]], "pbc": [true, true,... | 0.00873 | 0.01 | [
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-0.01883715... | 6 | 6 | 0.524889 | 0.569981 | 0.521151 | 0.582434 | mattergen | mattergen_base |
mtgn_3419615_K1Ba2Sn2P4 | K1 Ba2 Sn2 P4 | K2 Ba4 Sn4 P8 | C2/m | 12 | 0.002366 | 2025-11-13 10:09:48 | 1,064 | 3.507892 | 3.704706 | 3.590591 | 0.196814 | 0.114115 | 0.082698 | 0.196814 | -39.206974 | 0.37551 | 0.699961 | 1.164878 | -40.096378 | 0.027556 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.030629419451929, -0.0012255671822024, -1.1770804487127071], [-0.4464419769700149, 7.160519118965604, -1.5360305705057726], [0.5029192518402451, 0.8128638457588758, 9.210811704242042]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.030629419451929, -0.0012255671822023577, -1.1770804487127071], [-0.4464419769700149, 7.160519118965604, -1.5360305705057726], [0.5029192518402451, 0.8128638457588758, 9.210811704242042]], "pbc": [true, true, true], "a... | 0.746783 | 1.164878 | [
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0.086... | 6 | 6 | 0.471297 | 0.240219 | 0.462488 | 0.222961 | mattergen | mattergen_base |
mtgn_772924_K1Au1F4 | K1 Au1 F4 | K2 Au2 F8 | C2/m | 12 | 0.002234 | 2025-11-13 10:33:06 | 1,064 | 1.641312 | 1.581361 | 1.756933 | 0.059951 | 0.175571 | 0.11562 | 0.175571 | -22.257401 | 0.002437 | 0.001897 | 0.003472 | -22.543402 | 0.004545 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.527119854622565, 0.0214331424590497, -0.5025640796953954], [-0.5228268611183537, 3.8214351933506125, -2.4039913966552997], [-0.0013410696590922, 0.001613114193325, 6.706143361832493]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.527119854622565, 0.021433142459049682, -0.5025640796953954], [-0.5228268611183537, 3.8214351933506125, -2.4039913966552997], [-0.0013410696590921934, 0.0016131141933250137, 6.706143361832493]], "pbc": [true, true, tru... | 0.002602 | 0.003472 | [
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-0.... | 6 | 6 | 0.226461 | 0.049804 | 0.227306 | 0.047458 | mattergen | mattergen_base |
mtgn_3494269_K1As1Pb2O5 | K1 As1 Pb2 O5 | K1 As1 Pb2 O5 | P1 | 1 | 0.00336 | 2025-11-13 10:57:55 | 1,064 | 2.209879 | 2.241824 | 2.110412 | 0.031945 | 0.131412 | 0.099467 | 0.131412 | -50.216065 | 0.008077 | 0.008698 | 0.006349 | -50.382126 | 0.008509 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.581200097186244, 0.0177754191019904, 0.1175374458512252], [0.3997491035569496, 5.353450623236548, -0.0829463007229179], [0.0164292458943312, 0.0128759746218495, 5.506539719241559]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.581200097186244, 0.017775419101990448, 0.11753744585122518], [0.39974910355694965, 5.353450623236548, -0.08294630072291792], [0.016429245894331205, 0.012875974621849496, 5.506539719241559]], "pbc": [true, true, true],... | 0.007708 | 0.008698 | [
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mtgn_3293163_K1Ba1Al1F6 | K1 Ba1 Al1 F6 | K4 Ba4 Al4 F24 | F-43m | 216 | 0.000171 | 2025-11-13 09:59:12 | 1,064 | 1.504227 | 1.504227 | 1.504261 | 0 | 0.000033 | 0.000033 | 0.000033 | -49.384595 | 0.000532 | 0.000532 | 0.000532 | -49.966442 | 0.000919 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.024453973580836, -0.0060374141434006, 2.9052867190953173], [1.6734409389184457, 4.7379414173055645, 2.9040905603418645], [-0.0069629205340167, -0.005557376670139, 5.8031708955070345]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.024453973580836, -0.0060374141434005575, 2.9052867190953173], [1.6734409389184457, 4.7379414173055645, 2.9040905603418645], [-0.006962920534016653, -0.005557376670138966, 5.8031708955070345]], "pbc": [true, true, true... | 0.000532 | 0.000532 | [
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mtgn_817235_K1B2Cl7 | K1 B2 Cl7 | K2 B4 Cl14 | Cm | 8 | 0.000812 | 2025-11-13 10:54:46 | 1,064 | 1.534308 | 1.541169 | 1.547288 | 0.006861 | 0.00612 | 0.01298 | 0.01298 | -39.056298 | 0.001141 | 0.0012 | 0.00126 | -39.054131 | 0.040045 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.976808168457019, 0.8766420038541304, 2.1080841497181604], [1.5050053200457496, 5.851315943062956, 2.1044159218931404], [-0.8682827761000492, -0.7788787152672987, 10.451314936116862]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.976808168457019, 0.8766420038541304, 2.1080841497181604], [1.5050053200457496, 5.851315943062956, 2.1044159218931404], [-0.8682827761000492, -0.7788787152672987, 10.451314936116862]], "pbc": [true, true, true], "a": 6... | 0.0012 | 0.00126 | [
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-0.04762... | 6 | 6 | 0.236114 | 0.022247 | 0.235804 | 0.023367 | mattergen | dft_band_gap |
mtgn_3147373_K1Ba1S6 | K1 Ba1 S6 | K2 Ba2 S12 | C2/m | 12 | 0.000665 | 2025-11-13 09:46:13 | 1,064 | 2.475274 | 2.515816 | 1.768787 | 0.040542 | 0.747029 | 0.706488 | 0.747029 | -33.757012 | 0.042218 | 0.045055 | 0.050063 | -33.846821 | 0.011076 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.25674884116776, -0.1529678748823659, 0.0738389001484367], [-0.571116331627581, 5.230711294113986, -0.0687003692931379], [0.0263689275176291, -0.0378198161713788, 8.42128608125686]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.25674884116776, -0.1529678748823659, 0.07383890014843666], [-0.571116331627581, 5.230711294113986, -0.06870036929313794], [0.026368927517629055, -0.037819816171378806, 8.42128608125686]], "pbc": [true, true, true], "a... | 0.045778 | 0.050063 | [
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-0.... | 6 | 6 | 0.264527 | -0.037998 | 0.265721 | -0.03784 | mattergen | mattergen_base |
mtgn_1308833_K1As1H2 | K1 As1 H2 | K2 As2 H4 | Amm2 | 38 | 0.009678 | 2025-11-13 10:59:56 | 1,064 | 2.101892 | 1.929829 | 1.951244 | 0.172063 | 0.021416 | 0.150648 | 0.172063 | -13.134677 | 0.027404 | 0.006244 | 0.007406 | -13.282425 | 0.020565 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.529505439399724, -0.0044973171989681, 0.0072921981208472], [0.0074822830676011, 4.178006739490176, -2.349677616896412], [-0.0096524115881695, 0.0118215366935117, 4.895451477150277]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.529505439399724, -0.004497317198968132, 0.007292198120847246], [0.007482283067601072, 4.178006739490176, -2.349677616896412], [-0.009652411588169527, 0.011821536693511655, 4.895451477150277]], "pbc": [true, true, true... | 0.013684 | 0.027404 | [
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mtgn_3283915_K1Ba1Ga1F6 | K1 Ba1 Ga1 F6 | K4 Ba4 Ga4 F24 | F-43m | 216 | 0.002123 | 2025-11-13 09:47:35 | 1,064 | 1.540844 | 1.540844 | 1.540877 | 0 | 0.000032 | 0.000032 | 0.000032 | -44.999573 | 0.000714 | 0.000714 | 0.000714 | -45.514389 | 0.00243 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.075581320842034, -0.0006973481748104, 2.9326949387581855], [1.6892590822441642, 4.785208193011645, 2.9313145222603834], [-0.000158878344763, -0.0018743593927653, 5.860904379624293]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.075581320842034, -0.0006973481748103673, 2.9326949387581855], [1.6892590822441642, 4.785208193011645, 2.9313145222603834], [-0.0001588783447630481, -0.0018743593927652623, 5.860904379624293]], "pbc": [true, true, true... | 0.000714 | 0.000714 | [
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mtgn_3577928_K1Au1F6 | K1 Au1 F6 | K4 Au4 F24 | F-43m | 216 | 0.002349 | 2025-11-13 10:27:03 | 1,064 | 1.7788 | 1.77835 | 1.778659 | 0.00045 | 0.000309 | 0.000141 | 0.00045 | -27.195602 | 0.005313 | 0.005314 | 0.005313 | -27.502504 | 0.004337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.20689210828525, 0.0029752253733213, -2.9844385296950713], [-1.7313839747798059, 4.913918851345828, -2.996368914402909], [-0.0058032717574983, -0.0036285038916682, 6.017085672774406]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.20689210828525, 0.002975225373321281, -2.9844385296950713], [-1.7313839747798059, 4.913918851345828, -2.996368914402909], [-0.005803271757498271, -0.0036285038916681767, 6.017085672774406]], "pbc": [true, true, true],... | 0.005313 | 0.005314 | [
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mtgn_3511459_K1B2Sb1O5 | K1 B2 Sb1 O5 | K1 B2 Sb1 O5 | P1 | 1 | 0.009186 | 2025-11-13 10:18:15 | 1,064 | 1.749744 | 1.821734 | 1.90893 | 0.07199 | 0.087196 | 0.159186 | 0.159186 | -61.516198 | 0.002343 | 0.004035 | 0.003667 | -61.556225 | 0.018753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.566420578464822, 0.0270941318369582, -1.4001588953161994], [-0.3913108886320769, 4.594120422101366, -1.6166255280689283], [-0.2021272112472745, 0.0399350694036814, 6.579336325769945]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.566420578464822, 0.027094131836958156, -1.4001588953161994], [-0.39131088863207686, 4.594120422101366, -1.6166255280689283], [-0.20212721124727454, 0.03993506940368143, 6.579336325769945]], "pbc": [true, true, true], ... | 0.003348 | 0.004035 | [
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mtgn_3548071_K1As1H1F7 | K1 As1 H1 F7 | K2 As2 H2 F14 | Cm | 8 | 0.003503 | 2025-11-13 10:59:06 | 1,064 | 1.443815 | 1.438402 | 1.43875 | 0.005412 | 0.000348 | 0.005065 | 0.005412 | -43.919076 | 0.000658 | 0.00066 | 0.00066 | -44.515747 | 0.013191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6007945476987615, -0.0796079327571689, 0.1626580435147601], [2.212746688909503, 5.137360501513487, 0.151992771263385], [0.0660697354901296, 0.0466597273194334, 5.120415848970206]], "pbc": [true, true, true], "a": 5.60... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6007945476987615, -0.07960793275716886, 0.1626580435147601], [2.212746688909503, 5.137360501513487, 0.15199277126338503], [0.06606973549012964, 0.04665972731943338, 5.120415848970206]], "pbc": [true, true, true], "a":... | 0.00066 | 0.00066 | [
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mtgn_3233849_K1Au1Cl8 | K1 Au1 Cl8 | K1 Au1 Cl8 | P-1 | 2 | 0.001066 | 2025-11-13 10:43:30 | 1,064 | 1.766443 | 1.953611 | 2.223069 | 0.187168 | 0.269458 | 0.456625 | 0.456625 | -24.347797 | 0.030372 | 0.067798 | 0.072355 | -24.490482 | 0.024169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.838729031232147, 0.0317914699691872, -0.9391531572329059], [-0.0767553157771344, 7.074585085142534, -2.829798821340121], [0.2565177083196608, 0.5351520327836284, 9.719761154393932]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.838729031232147, 0.03179146996918721, -0.9391531572329059], [-0.0767553157771344, 7.074585085142534, -2.829798821340121], [0.2565177083196608, 0.5351520327836284, 9.719761154393932]], "pbc": [true, true, true], "a": 4... | 0.056841 | 0.072355 | [
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mtgn_3259557_K2Au2O4 | K2 Au2 O4 | K4 Au4 O8 | Cmmm | 65 | null | 2025-11-13 10:24:31 | 1,064 | 1.847904 | 2.449118 | 2.264865 | 0.601214 | 0.184253 | 0.416961 | 0.601214 | -33.603226 | 0.03807 | 0.604218 | 1.445826 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.865729904441913, -0.0052601667771986, 0.0030202129377876], [0.009838423041384, 5.3509342001738425, -2.6087275336760634], [-0.0055959776590881, -0.069494267828313, 6.660769422891223]], "pbc": [true, true, true], "a": 3... | null | 0.696038 | 1.445826 | null | [
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mtgn_3369810_K2B2S4 | K2 B2 S4 | K4 B4 S8 | C2/c | 15 | 0.003793 | 2025-11-13 10:11:53 | 1,064 | 2.204636 | 2.032981 | 2.046097 | 0.171655 | 0.013116 | 0.158539 | 0.171655 | -38.631979 | 0.004695 | 0.003665 | 0.003739 | -38.835091 | 0.009737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.046364415803575, 0.0970585131398779, -1.0658631260807758], [-2.005749106151446, 5.477673552160267, -2.928702126446874], [0.0912671762474834, -0.1447393171499433, 6.527257071851592]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.046364415803575, 0.09705851313987789, -1.0658631260807758], [-2.005749106151446, 5.477673552160267, -2.928702126446874], [0.09126717624748341, -0.14473931714994326, 6.527257071851592]], "pbc": [true, true, true], "a":... | 0.004033 | 0.004695 | [
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mtgn_3502048_K1As1Cl2F6 | K1 As1 Cl2 F6 | K1 As1 Cl2 F6 | P-1 | 2 | 0.001584 | 2025-11-13 11:02:45 | 1,064 | 1.473771 | 1.512713 | 1.435688 | 0.038942 | 0.077025 | 0.038083 | 0.077025 | -39.371472 | 0.000882 | 0.001157 | 0.000731 | -39.933392 | 0.011447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.726928441846165, -0.0325953838434289, -0.1428747298293519], [0.4918569782759779, 5.39277629047007, -0.959794299499083], [-0.0785187775345143, -0.0216166768813175, 7.198960719231488]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.726928441846165, -0.03259538384342887, -0.14287472982935193], [0.4918569782759779, 5.39277629047007, -0.959794299499083], [-0.07851877753451429, -0.021616676881317465, 7.198960719231488]], "pbc": [true, true, true], "... | 0.000923 | 0.001157 | [
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mtgn_633330_K1Ba1Ni1H5 | K1 Ba1 Ni1 H5 | K2 Ba2 Ni2 H10 | Imm2 | 44 | -0.001193 | 2025-11-13 09:50:27 | 1,064 | 2.190695 | 2.225247 | 2.21309 | 0.034552 | 0.012157 | 0.022395 | 0.034552 | -27.791187 | 0.847197 | 0.573082 | 0.759978 | -28.158564 | 0.009178 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.887221943771437, -0.0098944664210562, -2.7358549613732803], [-3.264830783986845, 4.546979820965759, -0.0547780757767898], [0.0317900437700152, 0.0121700277985898, 5.601596416572045]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.887221943771437, -0.009894466421056179, -2.7358549613732803], [-3.264830783986845, 4.546979820965759, -0.054778075776789795], [0.0317900437700152, 0.012170027798589814, 5.601596416572045]], "pbc": [true, true, true], ... | 0.726753 | 0.847197 | [
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mtgn_3261863_K2Ba2Sb4Pt2 | K2 Ba2 Sb4 Pt2 | K2 Ba2 Sb4 Pt2 | Pmma | 51 | 0.003049 | 2025-11-13 09:51:28 | 1,064 | 4.557036 | 2.800663 | 3.599858 | 1.756373 | 0.799195 | 0.957178 | 1.756373 | -41.441403 | 0.899433 | 0.242925 | 0.399099 | -41.667233 | 0.02438 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.375757211762315, -0.0028267155708509, -0.0024015527332609], [-0.0189021851193846, 10.248147302387858, -0.0308137722237968], [0.0037716622566592, 0.0027259936665444, 7.622811938125958]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.375757211762315, -0.0028267155708508753, -0.002401552733260928], [-0.018902185119384577, 10.248147302387858, -0.03081377222379675], [0.0037716622566591512, 0.0027259936665443778, 7.622811938125958]], "pbc": [true, tru... | 0.513819 | 0.899433 | [
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mtgn_2921402_K1Ba1Sr1Re1O6 | K1 Ba1 Sr1 Re1 O6 | K2 Ba2 Sr2 Re2 O12 | Cm | 8 | null | 2025-11-13 09:42:37 | 1,064 | 2.44909 | 2.454885 | 2.455861 | 0.005795 | 0.000976 | 0.006771 | 0.006771 | -69.142114 | 0.015557 | 0.016111 | 0.015901 | -69.330139 | 0.004932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.279921850743327, -0.0042055184359741, -2.9923254634497525], [-3.482844359100461, 4.969704000607869, -0.0347944611544543], [0.0099016571856665, 0.0097382284724299, 6.1458826306823315]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.279921850743327, -0.004205518435974104, -2.9923254634497525], [-3.482844359100461, 4.969704000607869, -0.03479446115445426], [0.00990165718566653, 0.009738228472429935, 6.1458826306823315]], "pbc": [true, true, true],... | 0.015856 | 0.016111 | [
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mtgn_3676386_K2Au2O2 | K2 Au2 O2 | K4 Au4 O4 | Cmcm | 63 | 0.006807 | 2025-11-13 10:24:40 | 1,064 | 1.871636 | 2.496437 | 1.94109 | 0.624802 | 0.555348 | 0.069454 | 0.624802 | -23.515471 | 0.004488 | 0.024495 | 0.005487 | -23.583109 | 0.007232 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.596874507152561, -0.0001060164122416, -2.338027292382138], [0.001112990143553, 5.983561709056943, 0.001728113071039], [0.0131410742587708, -0.0011504872800412, 5.712722871030578]], "pbc": [true, true, true], "a": 5.15... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.596874507152561, -0.00010601641224158845, -2.338027292382138], [0.0011129901435530472, 5.983561709056943, 0.001728113071039025], [0.013141074258770756, -0.0011504872800412482, 5.712722871030578]], "pbc": [true, true, ... | 0.01149 | 0.024495 | [
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mtgn_3291057_K1Ba1Ce1Sb1O6 | K1 Ba1 Ce1 Sb1 O6 | K4 Ba4 Ce4 Sb4 O24 | F-43m | 216 | 0.000001 | 2025-11-13 10:03:25 | 1,064 | 2.317255 | 2.317255 | 2.317147 | 0 | 0.000108 | 0.000108 | 0.000108 | -67.187224 | 0.013054 | 0.013054 | 0.013055 | -67.310371 | 0.00023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.225179683392379, 0.0008203647237528, -3.0126154840117985], [-1.7385276594588703, 4.92753748940639, -3.0127612578924596], [-0.0024017867690303, -0.0042708247257717, 6.031467352423413]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.225179683392379, 0.0008203647237528389, -3.0126154840117985], [-1.7385276594588703, 4.92753748940639, -3.0127612578924596], [-0.0024017867690302704, -0.004270824725771715, 6.031467352423413]], "pbc": [true, true, true... | 0.013054 | 0.013055 | [
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mp-976802 | K2 F4 | K2 F4 | P4_2/mnm | 136 | null | 2025-11-13 11:17:31 | 1,064 | 1.117335 | 1.117114 | 1.357215 | 0.000221 | 0.240101 | 0.23988 | 0.240101 | -19.491895 | 0.12937 | 0.129396 | 0.00571 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.94757198, -7.75e-06, 0.0], [-7.75e-06, 4.94728542, 0.0], [0.0, 0.0, 4.94090774]], "pbc": [true, true, true], "a": 4.94757198000607, "b": 4.947285420006071, "c": 4.94090774, "alpha": 90.0, "beta": 90.0, "gamma": 90.000... | null | 0.088159 | 0.129396 | null | [
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mtgn_3638730_K2Al2Te4 | K2 Al2 Te4 | K4 Al4 Te8 | Cmme | 67 | -0.001418 | 2025-11-13 13:16:49 | 1,064 | 2.630144 | 2.51699 | 2.56247 | 0.113153 | 0.04548 | 0.067673 | 0.113153 | -28.128673 | 0.015969 | 0.015515 | 0.015961 | -28.64978 | 0.023012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.943044816056843, -0.0161966386346871, -2.6630298809272754], [0.0164779303541973, 6.176391410038945, 0.0116944914266106], [0.0112113728986209, -0.0060065937303292, 7.966666668276544]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.943044816056843, -0.01619663863468706, -2.6630298809272754], [0.016477930354197305, 6.176391410038945, 0.011694491426610555], [0.01121137289862092, -0.00600659373032924, 7.966666668276544]], "pbc": [true, true, true],... | 0.015815 | 0.015969 | [
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0.05093... | 1 | 1 | 0.205136 | 0.0104 | 0.213586 | 0.011278 | mattergen | mattergen_base |
mtgn_3489292_K2Ag2Cl6 | K2 Ag2 Cl6 | K2 Ag2 Cl6 | P4/mbm | 127 | 0.001962 | 2025-11-13 12:43:20 | 1,064 | 1.526553 | 1.123843 | 0.942323 | 0.40271 | 0.181519 | 0.584229 | 0.584229 | -28.964075 | 0.648586 | 1.052816 | 1.354206 | -29.185545 | 0.00011 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.130125105035027, 0.0031998570865307, -0.0005473432323888], [-0.0084899186919755, 7.230557170089682, -0.0187024164908174], [0.0001501805125259, 0.0168877433179035, 7.2432457076582715]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.130125105035027, 0.0031998570865307083, -0.0005473432323888436], [-0.008489918691975478, 7.230557170089682, -0.018702416490817424], [0.00015018051252591304, 0.016887743317903544, 7.2432457076582715]], "pbc": [true, tr... | 1.018536 | 1.354206 | [
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0.0... | 6 | 6 | 0.173195 | 0.070677 | 0.173199 | 0.070678 | mattergen | mattergen_base |
mtgn_3635472_K2Ag2O2 | K2 Ag2 O2 | K2 Ag2 O2 | P4_2/mmc | 131 | 0.015847 | 2025-11-13 13:23:23 | 1,064 | 2.302002 | 2.302523 | 2.1547 | 0.000521 | 0.147822 | 0.147301 | 0.147822 | -21.816967 | 0.014553 | 0.014528 | 0.015292 | -22.061043 | 0.000179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.12117102081758, -4.9014519636e-05, -0.0014411982329641], [0.0001989580757525, 4.124350570339572, -0.0017018736101849], [0.0006905545520324, 0.0009367019816442, 7.6051197578949905]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.12117102081758, -4.901451963598706e-05, -0.0014411982329641004], [0.000198958075752461, 4.124350570339572, -0.0017018736101849041], [0.0006905545520323686, 0.0009367019816441529, 7.6051197578949905]], "pbc": [true, tr... | 0.014791 | 0.015292 | [
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... | 6 | 6 | 0.324001 | 0.187446 | 0.324001 | 0.187446 | mattergen | mattergen_base |
mtgn_3357601_K2Al2Sb2 | K2 Al2 Sb2 | K4 Al4 Sb4 | C2/m | 12 | 0.006233 | 2025-11-13 13:22:04 | 1,064 | 4.211571 | 3.475403 | 3.207922 | 0.736167 | 0.267482 | 1.003649 | 1.003649 | -19.707207 | 0.250655 | 0.390804 | 0.22817 | -19.830957 | 0.010945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.592870656323621, 0.0008236405428894, 0.0007503727380339], [-2.297681897359579, 5.464523400936768, -0.7548700031732174], [0.0004143685597918, 0.0931313377643759, 8.061442127734452]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.592870656323621, 0.0008236405428894473, 0.000750372738033877], [-2.297681897359579, 5.464523400936768, -0.7548700031732174], [0.000414368559791839, 0.09313133776437592, 8.061442127734452]], "pbc": [true, true, true], ... | 0.289876 | 0.390804 | [
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0.0236171... | 1 | 1 | 0.242358 | 0.185997 | 0.242728 | 0.189437 | mattergen | mattergen_base |
mtgn_2944878_K2Al2S4 | K2 Al2 S4 | K2 Al2 S4 | P-1 | 2 | 0.001227 | 2025-11-13 13:22:24 | 1,064 | 1.967286 | 1.887833 | 1.907908 | 0.079454 | 0.020075 | 0.059378 | 0.079454 | -36.40311 | 0.003965 | 0.003443 | 0.003617 | -36.567513 | 0.025148 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.568802172202276, 0.0134420917572067, -1.7272971308577232], [-0.7527043683251003, 6.6544036661570924, -2.452179940667772], [-0.0215852306750396, 0.0145362949420899, 6.759416877923722]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.568802172202276, 0.013442091757206712, -1.7272971308577232], [-0.7527043683251003, 6.6544036661570924, -2.452179940667772], [-0.02158523067503961, 0.014536294942089918, 6.759416877923722]], "pbc": [true, true, true], ... | 0.003675 | 0.003965 | [
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0.0241... | 6 | 6 | 0.081358 | 0.050676 | 0.081678 | 0.051308 | mattergen | mattergen_base |
mtgn_754969_K2Ag2S2 | K2 Ag2 S2 | K4 Ag4 S4 | Cmcm | 63 | 0.000803 | 2025-11-13 11:18:39 | 1,064 | 2.032425 | 1.959678 | 2.329826 | 0.072747 | 0.370147 | 0.297401 | 0.370147 | -20.031436 | 0.007257 | 0.006302 | 0.016997 | -20.307251 | 0.014665 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.333764896089817, -0.8878976231188817, 0.0045853603567428], [-2.395252088320694, 5.929774727708271, -0.0034504703289996], [-0.0043930252549581, 0.0021201630786358, 5.809634399459298]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.333764896089817, -0.8878976231188817, 0.004585360356742802], [-2.395252088320694, 5.929774727708271, -0.0034504703289995682], [-0.004393025254958101, 0.0021201630786358396, 5.809634399459298]], "pbc": [true, true, tru... | 0.010185 | 0.016997 | [
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-0.00738... | 6 | 6 | 0.235689 | 0.159154 | 0.237838 | 0.158416 | mattergen | mattergen_base |
mtgn_1044355_K1Ag2Sb1S4 | K1 Ag2 Sb1 S4 | K2 Ag4 Sb2 S8 | I222 | 23 | 0.001745 | 2025-11-13 14:02:31 | 1,064 | 2.729922 | 2.712192 | 2.692231 | 0.01773 | 0.019961 | 0.037691 | 0.037691 | -30.202082 | 0.044415 | 0.03853 | 0.041304 | -30.419697 | 0.006309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.152918306418077, 0.0373102147138367, -2.4691562761883703], [-3.836107484889282, 5.311981648729601, -1.0232391361013269], [0.1106336270734928, -0.028769663814475, 6.6221013626366165]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.152918306418077, 0.03731021471383671, -2.4691562761883703], [-3.836107484889282, 5.311981648729601, -1.0232391361013269], [0.11063362707349282, -0.028769663814475016, 6.6221013626366165]], "pbc": [true, true, true], "... | 0.041416 | 0.044415 | [
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0.00... | 6 | 6 | 0.12992 | 0.103268 | 0.130511 | 0.103717 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3549912_K2Ag2Cl4 | K2 Ag2 Cl4 | K4 Ag4 Cl8 | Cmcm | 63 | 0.000612 | 2025-11-13 14:02:06 | 1,064 | 1.850735 | 1.819264 | 1.854351 | 0.031471 | 0.035087 | 0.003616 | 0.035087 | -24.521974 | 0.004458 | 0.004617 | 0.004018 | -24.873756 | 0.014973 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1446083863199155, -0.0023504782497033, -1.226669544639327], [0.0217777798207879, 7.450283732199344, 0.0365883592641326], [-0.0164649586283334, -0.0098047458846732, 7.547427532821694]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1446083863199155, -0.0023504782497033, -1.226669544639327], [0.021777779820787928, 7.450283732199344, 0.0365883592641326], [-0.016464958628333436, -0.009804745884673232, 7.547427532821694]], "pbc": [true, true, true],... | 0.004364 | 0.004617 | [
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-0.00554914... | 6 | 6 | 0.07526 | 0.089335 | 0.077769 | 0.089766 | mattergen | mattergen_base |
mtgn_3342341_K1Ag1Ge1F6 | K1 Ag1 Ge1 F6 | K1 Ag1 Ge1 F6 | P312 | 149 | 0.004985 | 2025-11-13 14:01:23 | 1,064 | 1.542563 | 1.562179 | 1.562179 | 0.019615 | 0 | 0.019615 | 0.019615 | -39.31792 | 0.001329 | 0.001344 | 0.001344 | -40.128574 | 0.003774 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.856021155770317, 0.0005037970796067, 0.0008787392371961], [0.0008723187436213, 5.036452325023806, 2.9061707392030636], [0.0014990300013735, 0.0018956727876527, 5.8166391411704135]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.856021155770317, 0.0005037970796066715, 0.0008787392371960677], [0.0008723187436213037, 5.036452325023806, 2.9061707392030636], [0.001499030001373531, 0.0018956727876527184, 5.8166391411704135]], "pbc": [true, true, t... | 0.001339 | 0.001344 | [
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-0.120... | 6 | 6 | 0.016067 | 0.000745 | 0.015599 | -0.000449 | mattergen | mattergen_base |
mtgn_2890261_K1Al1Br4 | K1 Al1 Br4 | K2 Al2 Br8 | I-42m | 121 | 0.000082 | 2025-11-13 12:24:20 | 1,064 | 1.710674 | 1.714032 | 1.714032 | 0.003358 | 0 | 0.003358 | 0.003358 | -19.875513 | 0.002075 | 0.002071 | 0.002071 | -19.859785 | 0.003145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1954523057034585, 0.0110791791860544, -3.991791036557112], [-2.538987261678786, 5.612924055874449, -3.9174477142178596], [-0.016732934961954, -0.0269793289882858, 6.76953678238281]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1954523057034585, 0.011079179186054356, -3.991791036557112], [-2.538987261678786, 5.612924055874449, -3.9174477142178596], [-0.016732934961953987, -0.02697932898828577, 6.76953678238281]], "pbc": [true, true, true], "... | 0.002072 | 0.002075 | [
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0.0... | 6 | 6 | 0.049649 | 0.051502 | 0.049887 | 0.051654 | mattergen | mattergen_base |
mtgn_3480558_K1Al1P1H1 | K1 Al1 P1 H1 | K1 Al1 P1 H1 | P3m1 | 156 | 0.003062 | 2025-11-13 13:22:07 | 1,064 | 2.683365 | 2.684036 | 2.290626 | 0.000671 | 0.393409 | 0.392738 | 0.393409 | -15.561979 | 0.015727 | 0.015723 | 0.008338 | -15.606772 | 0.007106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9630715112616537, -0.0032192770171093, -0.0109137104424465], [1.9803684138557598, 3.432873949725566, -0.0089244030902944], [0.0080936732708876, 0.0040393269315709, 6.058178525792857]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9630715112616537, -0.0032192770171093174, -0.010913710442446472], [1.9803684138557598, 3.432873949725566, -0.008924403090294377], [0.00809367327088765, 0.004039326931570864, 6.058178525792857]], "pbc": [true, true, tr... | 0.013262 | 0.015727 | [
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0.041092... | 6 | 6 | 0.261656 | 0.227671 | 0.261022 | 0.227979 | mattergen | mattergen_base |
mtgn_3450639_K2Ag2F4 | K2 Ag2 F4 | K2 Ag2 F4 | C2/m | 12 | 0.001513 | 2025-11-13 14:01:49 | 1,064 | 1.654754 | 1.609225 | 1.638843 | 0.045529 | 0.029619 | 0.015911 | 0.045529 | -29.642613 | 0.003354 | 0.00202 | 0.002807 | -30.266838 | 0.00733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9684485980754785, 0.0001987505221665, -0.0010367300994537], [-0.0002514151972892, 6.675855142764303, -0.5865543834572237], [0.001756222200991, 1.1318988047497442, 6.510901632121487]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9684485980754785, 0.0001987505221664811, -0.0010367300994536832], [-0.00025141519728922565, 6.675855142764303, -0.5865543834572237], [0.001756222200990954, 1.1318988047497442, 6.510901632121487]], "pbc": [true, true, ... | 0.002727 | 0.003354 | [
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... | 6 | 6 | 0.148546 | 0.085249 | 0.149882 | 0.083585 | mattergen | mattergen_base |
mtgn_612934_K2Au2Br6 | K2 Au2 Br6 | K2 Au2 Br6 | P-1 | 2 | 0.001949 | 2025-11-13 13:17:00 | 1,064 | 2.167341 | 1.972678 | 1.969025 | 0.194663 | 0.003653 | 0.198316 | 0.198316 | -26.030545 | 0.097816 | 0.111625 | 0.077196 | -26.739729 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.016029854845545, -0.3759111168496903, 0.295172823014202], [-1.281998254962435, 6.061319001742488, -2.879812863842705], [-0.1114233739016859, 0.1250335611210194, 7.558876909303592]], "pbc": [true, true, true], "a": 8.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[10.260005793082454, -1.065775102187662, 0.3488074807320803], [-2.202074148250391, 5.910948260285608, -2.5203180509876955], [-0.0715068354329478, 0.2942052168463345, 6.924508199071994]], "pbc": [true, true, true], "a": 1... | 0.095545 | 0.111625 | [
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0.045370... | 6 | 6 | 0.141395 | 0.081941 | 0.134421 | 0.104404 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3245355_K1Al1I4 | K1 Al1 I4 | K2 Al2 I8 | I-42m | 121 | -0.000068 | 2025-11-13 13:22:21 | 1,064 | 1.881281 | 1.88035 | 1.880004 | 0.000931 | 0.000346 | 0.001276 | 0.001276 | -16.868056 | 0.00404 | 0.003962 | 0.003989 | -16.860945 | 0.006685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.751070690156008, -0.0101688721385857, 4.388669934289265], [3.0060241697942534, 6.058715853193506, 2.787177435956625], [0.0476046219389941, -0.1370047499889162, 7.316287366702088]], "pbc": [true, true, true], "a": 8.05... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.751070690156008, -0.010168872138585675, 4.388669934289265], [3.0060241697942534, 6.058715853193506, 2.787177435956625], [0.04760462193899413, -0.13700474998891615, 7.316287366702088]], "pbc": [true, true, true], "a": ... | 0.003997 | 0.00404 | [
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0.04602591... | 1 | 1 | 0.079716 | 0.059774 | 0.078479 | 0.06018 | mattergen | mattergen_base |
mtgn_3237307_K1Ag1F6 | K1 Ag1 F6 | K3 Ag3 F18 | R-3 | 148 | 0.000251 | 2025-11-13 14:01:54 | 1,064 | 2.165334 | 2.163252 | 2.178244 | 0.002083 | 0.014992 | 0.01291 | 0.014992 | -25.423021 | 0.029534 | 0.029285 | 0.030759 | -25.774422 | 0.018079 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.024237524216809, 0.0036216559712472, -2.494463714924684], [-3.1378359984006026, 4.655958613517377, -0.0104069229314215], [-0.0534208818147783, -0.0260754641050989, 6.17755765124985]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.024237524216809, 0.0036216559712471644, -2.494463714924684], [-3.1378359984006026, 4.655958613517377, -0.010406922931421463], [-0.05342088181477831, -0.02607546410509891, 6.17755765124985]], "pbc": [true, true, true],... | 0.029859 | 0.030759 | [
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-0.13152... | 6 | 6 | 0.613722 | 0.814675 | 0.63031 | 0.780226 | mattergen | mattergen_base |
mtgn_3503983_K1Ag2Sb1I6 | K1 Ag2 Sb1 I6 | K1 Ag2 Sb1 I6 | P1 | 1 | 0.001874 | 2025-11-13 14:14:58 | 1,064 | 2.350086 | 2.486204 | 2.403678 | 0.136118 | 0.082526 | 0.053592 | 0.136118 | -24.879105 | 0.017404 | 0.020212 | 0.016329 | -25.329821 | 0.024106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.1814684918265215, 0.046382774682584, 3.9490100369542698], [2.7151548818166633, 6.808856471864804, 3.812800875465851], [0.0887769793253994, -0.0314945400713235, 9.449324543212095]], "pbc": [true, true, true], "a": 8.19... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.181509596394457, 0.04659380313447041, 3.9492689224793875], [2.715378975030149, 6.808981220347993, 3.8130339572063887], [0.08885586984594893, -0.031466122773435315, 9.449799454231165]], "pbc": [true, true, true], "a": ... | 0.017981 | 0.020212 | [
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0.054339848... | 1 | 1 | 0.10419 | 0.072256 | 0.10651 | 0.073616 | mattergen | mattergen_base |
mtgn_1277983_K2Ag4Sb2 | K2 Ag4 Sb2 | K2 Ag4 Sb2 | Pmmn | 59 | 0.001935 | 2025-11-13 14:13:14 | 1,064 | 3.405356 | 2.879665 | 4.247168 | 0.525691 | 1.367503 | 0.841812 | 1.367503 | -22.959523 | 0.763577 | 1.043298 | 1.409445 | -23.53491 | 0.025038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.90758650362138, 0.0010227007112829, -0.0012079247889328], [-0.0008709245373969, 6.586389394758461, -0.0029690887816175], [0.001564484459212, 0.0002977741531882, 7.259927375844376]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.90758650362138, 0.0010227007112828714, -0.0012079247889327514], [-0.0008709245373968609, 6.586389394758461, -0.0029690887816174964], [0.0015644844592119986, 0.0002977741531881627, 7.259927375844376]], "pbc": [true, tr... | 1.072107 | 1.409445 | [
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0.000528... | 6 | 6 | 0.512161 | 0.702967 | 0.494512 | 0.689967 | mattergen | mattergen_base |
mtgn_3567274_K6Te1O2 | K6 Te1 O2 | K6 Te1 O2 | P4/mmm | 123 | 0.000002 | 2025-11-13 14:30:55 | 1,064 | 1.872859 | 1.87288 | 1.896254 | 0.000022 | 0.023373 | 0.023395 | 0.023395 | -28.379152 | 0.31209 | 0.312059 | 0.369835 | -29.122562 | 0.023566 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.373350344486576, -0.0003435947592043, 0.0003773058883137], [0.0005476930182063, 5.373485513397677, 0.0015236340387475], [-0.001427741458257, -0.001723983101432, 10.91391325571208]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.373350344486576, -0.0003435947592043343, 0.0003773058883136744], [0.000547693018206326, 5.373485513397677, 0.0015236340387474526], [-0.0014277414582569506, -0.0017239831014319955, 10.91391325571208]], "pbc": [true, tr... | 0.331328 | 0.369835 | [
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mtgn_3410967_K6Au1O2 | K6 Au1 O2 | K6 Au1 O2 | P-31m | 162 | 0.000269 | 2025-11-13 14:31:17 | 1,064 | 2.196678 | 1.521101 | 1.521083 | 0.675577 | 0.000017 | 0.675594 | 0.675594 | -26.167103 | 0.226478 | 0.772105 | 0.771424 | -26.788136 | 0.010843 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.001322916780467, 0.0028149296786536, -0.0030626840317954], [-0.0041296173712796, 6.161410152145961, -3.564026573507829], [0.0025460111696601, 0.0071476697058334, 7.119439607224972]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.001322916780467, 0.002814929678653559, -0.003062684031795395], [-0.004129617371279643, 6.161410152145961, -3.564026573507829], [0.0025460111696601145, 0.0071476697058333585, 7.119439607224972]], "pbc": [true, true, tr... | 0.590003 | 0.772105 | [
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-0.05... | 6 | 6 | 0.36819 | 1.324537 | 0.368815 | 1.323159 | mattergen | mattergen_base |
mtgn_639564_K5Na1S1O2 | K5 Na1 S1 O2 | K5 Na1 S1 O2 | P4/mmm | 123 | 0.002006 | 2025-11-13 14:29:56 | 1,064 | 2.002496 | 2.001928 | 2.057951 | 0.000567 | 0.056023 | 0.055455 | 0.056023 | -30.001194 | 0.154882 | 0.154326 | 0.160815 | -30.314053 | 0.002522 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.201218617895668, -0.0113228294726173, 0.0087360366161747], [0.0103331101214138, 5.200179537859793, 0.0067154132444743], [-0.0167953478288849, -0.0110560098056458, 9.950521154694524]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.201218617895668, -0.011322829472617323, 0.00873603661617466], [0.010333110121413793, 5.200179537859793, 0.006715413244474264], [-0.0167953478288849, -0.011056009805645835, 9.950521154694524]], "pbc": [true, true, true... | 0.156674 | 0.160815 | [
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... | 6 | 6 | 0.235325 | 0.813455 | 0.234508 | 0.820338 | mattergen | mattergen_base |
mtgn_3431188_K6In1Sb3 | K6 In1 Sb3 | K6 In1 Sb3 | P1 | 1 | 0.001823 | 2025-11-13 15:01:17 | 1,064 | 3.235277 | 3.507034 | 3.602154 | 0.271757 | 0.095119 | 0.366877 | 0.366877 | -25.382409 | 0.40573 | 0.421296 | 0.957816 | -25.84725 | 0.021236 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.827741780029307, 0.1020969129436813, -1.3602756778293752], [-1.4463538817191999, 7.461084131600452, -3.230210057431591], [0.1394186069498626, 0.038949340021535, 9.343092056038328]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.827741780029307, 0.10209691294368131, -1.3602756778293752], [-1.4463538817191999, 7.461084131600452, -3.230210057431591], [0.13941860694986258, 0.03894934002153497, 9.343092056038328]], "pbc": [true, true, true], "a":... | 0.594947 | 0.957816 | [
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-0.0455... | 1 | 1 | 0.882016 | 0.541123 | 0.87355 | 0.542152 | mattergen | mattergen_base |
mtgn_3626637_K1Ag2Bi1Cl6 | K1 Ag2 Bi1 Cl6 | K3 Ag6 Bi3 Cl18 | R3 | 146 | 0.000604 | 2025-11-13 15:18:06 | 1,064 | 1.975406 | 1.987871 | 1.913797 | 0.012465 | 0.074074 | 0.061609 | 0.074074 | -31.27945 | 0.005417 | 0.005584 | 0.004468 | -31.555216 | 0.026107 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.445105094038574, -0.0090782976066172, -3.076739194969976], [-3.9210074701894646, 6.02306847737628, -0.0181661632808894], [0.0116750152722364, -0.002221737817986, 8.208269548064179]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.445105094038574, -0.009078297606617193, -3.076739194969976], [-3.9210074701894646, 6.02306847737628, -0.018166163280889394], [0.01167501527223643, -0.0022217378179859694, 8.208269548064179]], "pbc": [true, true, true]... | 0.005156 | 0.005584 | [
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-0.01676... | 6 | 6 | 0.102169 | 0.035718 | 0.102405 | 0.034659 | mattergen | mattergen_base |
mtgn_602950_K5Rb1P2Pd2 | K5 Rb1 P2 Pd2 | K10 Rb2 P4 Pd4 | Cm | 8 | -0.001337 | 2025-11-13 15:13:45 | 1,064 | 2.045706 | 2.108043 | 2.612148 | 0.062336 | 0.504106 | 0.566442 | 0.566442 | -30.064984 | 0.733903 | 1.174454 | 1.124285 | -30.888828 | 0.027921 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.514278982076388, -0.0077649158887712, -0.000133179648176], [-2.2824006449828373, 9.838818772993355, -0.5076520879846336], [0.0173203976106318, -0.0130872596015989, 9.675683088630693]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.514278982076388, -0.007764915888771215, -0.00013317964817604708], [-2.2824006449828373, 9.838818772993355, -0.5076520879846336], [0.017320397610631838, -0.01308725960159894, 9.675683088630693]], "pbc": [true, true, tr... | 1.010881 | 1.174454 | [
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-0.06276... | 6 | 6 | 0.600474 | 0.775362 | 0.608875 | 0.780413 | mattergen | mattergen_base |
mtgn_989958_K5H1Cl4 | K5 H1 Cl4 | K10 H2 Cl8 | I4/m | 87 | 0.001536 | 2025-11-13 15:23:33 | 1,064 | 1.600126 | 1.597875 | 1.598313 | 0.002251 | 0.000438 | 0.001813 | 0.002251 | -31.956694 | 0.001781 | 0.001721 | 0.001721 | -32.158527 | 0.006403 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.758737282884136, 0.0003173794198292, 2.5888372621058613], [2.8788453935012353, 7.008986875749929, 1.2939009328631992], [0.0061397368610058, -0.0004310077665796, 7.685520287047776]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.758737282884136, 0.00031737941982924956, 2.5888372621058613], [2.8788453935012353, 7.008986875749929, 1.2939009328631992], [0.006139736861005766, -0.0004310077665795633, 7.685520287047776]], "pbc": [true, true, true],... | 0.001741 | 0.001781 | [
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-0.03... | 6 | 6 | 0.089034 | 0.090761 | 0.088337 | 0.091113 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1308355_K5Bi1O4 | K5 Bi1 O4 | K5 Bi1 O4 | P1 | 1 | 0.002986 | 2025-11-13 15:24:16 | 1,064 | 2.044474 | 2.171922 | 2.070224 | 0.127449 | 0.101698 | 0.02575 | 0.127449 | -41.418071 | 0.023918 | 0.030756 | 0.025046 | -41.747799 | 0.013096 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.532736271517862, 0.0659489750166378, -1.1956848114347036], [-3.4692737891699292, 5.517238093624611, -1.3673376150610124], [-0.0330658375142002, -0.0037253521635046, 6.584636265355168]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.532736271517862, 0.06594897501663775, -1.1956848114347036], [-3.4692737891699292, 5.517238093624611, -1.3673376150610124], [-0.033065837514200155, -0.003725352163504581, 6.584636265355168]], "pbc": [true, true, true],... | 0.026573 | 0.030756 | [
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mtgn_3610601_K5I1Cl4 | K5 I1 Cl4 | K10 I2 Cl8 | C2/m | 12 | 0.001222 | 2025-11-13 15:20:29 | 1,064 | 1.628221 | 1.631381 | 1.627729 | 0.00316 | 0.003651 | 0.000491 | 0.003651 | -32.647417 | 0.001658 | 0.001655 | 0.001628 | -32.928356 | 0.003609 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.483884703201749, 0.0005861328668503, -1.0239127245369712], [-1.8922014768412254, 7.534809034908342, 2.0437290027836292], [0.0097069221181534, 0.0117050908135954, 10.36775578448378]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.483884703201749, 0.0005861328668503164, -1.0239127245369712], [-1.8922014768412254, 7.534809034908342, 2.0437290027836292], [0.009706922118153398, 0.011705090813595356, 10.36775578448378]], "pbc": [true, true, true], ... | 0.001647 | 0.001658 | [
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mtgn_3424626_K4Sn1Pd4 | K4 Sn1 Pd4 | K8 Sn2 Pd8 | C2/m | 12 | 0.000522 | 2025-11-13 18:27:24 | 1,064 | 1.751181 | 2.325434 | 2.112602 | 0.574252 | 0.212832 | 0.361421 | 0.574252 | -30.617526 | 2.987697 | 3.757106 | 0.863532 | -31.193666 | 0.02206 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.59498555421174, -0.0038327603019832, 9.77645677847e-05], [-2.2914900254874686, 6.926136038324601, -0.6478653076021756], [-0.0035286958720514, -0.0272206566614337, 9.722274840174585]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.59498555421174, -0.0038327603019831847, 9.776456778474249e-05], [-2.2914900254874686, 6.926136038324601, -0.6478653076021756], [-0.0035286958720513704, -0.027220656661433716, 9.722274840174585]], "pbc": [true, true, t... | 2.536112 | 3.757106 | [
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-0.03700... | 6 | 6 | 0.824231 | 0.954866 | 0.820765 | 0.960626 | mattergen | mattergen_base |
mtgn_3516602_K4In1I5 | K4 In1 I5 | K8 In2 I10 | I4/m | 87 | 0.000015 | 2025-11-13 18:41:01 | 1,064 | 1.995285 | 1.952315 | 1.960698 | 0.04297 | 0.008384 | 0.034587 | 0.04297 | -27.297031 | 0.007919 | 0.005737 | 0.006171 | -27.640713 | 0.000891 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.515892627350475, -0.0001084206353656, 2.90909985778863], [3.2674515473484034, 7.968953564648301, 1.4522123745345448], [0.0123332172020747, 0.0031986068639392, 8.728018403797057]], "pbc": [true, true, true], "a": 7.135... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.515892627350475, -0.0001084206353655571, 2.90909985778863], [3.2674515473484034, 7.968953564648301, 1.4522123745345448], [0.012333217202074689, 0.003198606863939199, 8.728018403797057]], "pbc": [true, true, true], "a"... | 0.006609 | 0.007919 | [
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-0.00063039... | 6 | 6 | 0.15443 | 0.096247 | 0.154477 | 0.096373 | mattergen | mattergen_base |
mtgn_719926_K4Ta1O5 | K4 Ta1 O5 | K8 Ta2 O10 | I4 | 79 | 0.00795 | 2025-11-13 18:20:43 | 1,064 | 1.843929 | 2.260493 | 2.169095 | 0.416564 | 0.091397 | 0.325167 | 0.416564 | -60.147996 | 0.072617 | 0.29602 | 0.25015 | -60.537479 | 0.00771 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.378296242900642, 0.0006843878104407, 2.6262446332520026], [2.6903900936790763, 5.675816215204452, 1.3124773278211037], [0.2003979941925509, 8.69314458031e-05, 6.414767187390523]], "pbc": [true, true, true], "a": 5.985... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.378296242900642, 0.0006843878104407419, 2.6262446332520026], [2.6903900936790763, 5.675816215204452, 1.3124773278211037], [0.2003979941925509, 8.69314458031176e-05, 6.414767187390523]], "pbc": [true, true, true], "a":... | 0.206262 | 0.29602 | [
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-0.12905580096509858,
0.018881924716801373,
-0.057... | 0 | 0 | 0.050283 | -0.004109 | 0.050814 | -0.004582 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
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