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mtgn_2881641_K2V2Bi2O10 | K2 V2 Bi2 O10 | K4 V4 Bi4 O20 | C2/c | 15 | 0.00449 | 2025-11-28 10:42:15 | 1,064 | 2.235618 | 2.259126 | 2.393236 | 0.023509 | 0.13411 | 0.157618 | 0.157618 | -106.439757 | 0.136696 | 0.083971 | 0.139205 | -99.960022 | 0.008383 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.022876631616274, 0.0011684288423101, -1.5818855610127531], [-2.114378373754446, 5.6394326387174045, -1.5868800014989521], [-0.042457519203227, -0.0584221855342235, 8.033581439789721]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.022876631616274, 0.0011684288423101134, -1.5818855610127531], [-2.114378373754446, 5.6394326387174045, -1.5868800014989521], [-0.04245751920322699, -0.05842218553422352, 8.033581439789721]], "pbc": [true, true, true],... | 0.119957 | 0.139205 | [
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-0... | 6 | 6 | 0.333816 | 0.598803 | 0.317875 | 0.58072 | mattergen | mattergen_base |
mtgn_1044135_Cs2Nb6Se6 | Cs2 Nb6 Se6 | Cs2 Nb6 Se6 | P6_3/m | 176 | 0.000072 | 2025-11-28 13:19:55 | 1,064 | 3.325077 | 2.807337 | 2.807611 | 0.51774 | 0.000274 | 0.517466 | 0.51774 | -94.329778 | 0.138343 | 0.215044 | 0.214666 | -94.760231 | 0.008733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.707117383124213, -0.0141734302164272, 0.0092470949290281], [0.033462174037225, 8.633278437530068, -4.926854347173511], [-0.0205689124109974, -0.0124834500816608, 9.917331308594212]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.707117383124213, -0.01417343021642722, 0.009247094929028117], [0.033462174037224963, 8.633278437530068, -4.926854347173511], [-0.02056891241099738, -0.012483450081660772, 9.917331308594212]], "pbc": [true, true, true]... | 0.189351 | 0.215044 | [
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0.02887... | 6 | 6 | 0.472309 | 1.3573 | 0.465407 | 1.484031 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2848886_Y2C2N6 | Y2 C2 N6 | Y4 C4 N12 | Cm | 8 | null | 2025-11-28 11:14:23 | 1,064 | 2.028396 | 2.741526 | 2.734719 | 0.713131 | 0.006807 | 0.706324 | 0.713131 | -87.158227 | 0.431844 | 0.495345 | 0.451984 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5806016084034256, 0.0034762547618248, -1.1523712910325203], [-0.5340466817481648, 6.232139342395187, -1.6369236286462152], [0.0175209143521648, 0.0551630824765886, 6.191756515455293]], "pbc": [true, true, true], "a": ... | null | 0.459724 | 0.495345 | null | [
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0.0539986256... | null | 6 | null | null | 0.558765 | 0.054959 | mattergen | mattergen_base |
mtgn_1363060_Mg2Ti6N8 | Mg2 Ti6 N8 | Mg2 Ti6 N8 | P2_1/m | 11 | -0.000162 | 2025-11-28 11:18:03 | 1,064 | 2.542621 | 3.027444 | 1.903451 | 0.484823 | 1.123993 | 0.639169 | 1.123993 | -140.171115 | 1.452419 | 5.535577 | 5.057156 | -141.338196 | 0.005217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0109679937504064, 0.0006278526871536, 0.0010703425237099], [-0.0004226123570587, 7.002639736234285, -2.493253132278809], [-0.0027005759043051, -0.0133017251892719, 7.395561622376689]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0109679937504064, 0.0006278526871536132, 0.0010703425237099345], [-0.0004226123570586994, 7.002639736234285, -2.493253132278809], [-0.002700575904305127, -0.013301725189271873, 7.395561622376689]], "pbc": [true, true,... | 4.015051 | 5.535577 | [
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0.0214196815034... | 6 | 6 | 0.549519 | 0.49526 | 0.550148 | 0.491547 | mattergen | mattergen_base |
mtgn_1381029_Ba4Se4O12 | Ba4 Se4 O12 | Ba4 Se4 O12 | Ama2 | 40 | 0.000246 | 2025-11-28 11:12:55 | 1,064 | 1.883031 | 1.952539 | 1.962781 | 0.069508 | 0.010242 | 0.07975 | 0.07975 | -118.854596 | 0.002602 | 0.003099 | 0.003159 | -118.983116 | 0.005706 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.034007390909655, 0.0127386575834868, -1.481189671122578], [-1.9295775557476884, 7.077398171619823, -1.4870132920113264], [-0.025212479302262, 0.0624007494230253, 7.486192243710414]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.034007390909655, 0.012738657583486817, -1.481189671122578], [-1.9295775557476884, 7.077398171619823, -1.4870132920113264], [-0.025212479302261982, 0.062400749423025315, 7.486192243710414]], "pbc": [true, true, true], ... | 0.002953 | 0.003159 | [
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-0.06... | 6 | 6 | -0.012995 | 0.014516 | -0.013371 | 0.013857 | mattergen | mattergen_base |
mtgn_2950014_K2P4S12 | K2 P4 S12 | K2 P4 S12 | P1 | 1 | 0.003106 | 2025-11-28 10:44:38 | 1,064 | 2.209727 | 2.25107 | 2.423698 | 0.041343 | 0.172627 | 0.21397 | 0.21397 | -80.259012 | 0.009775 | 0.010795 | 0.014482 | -80.083328 | 0.077457 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.595978000314205, -0.0978260639377815, -2.412892612794777], [-3.3709650695549365, 7.138159034755225, 0.2353980689045446], [-0.4850599973448637, 0.1461187857434428, 12.160109769479195]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.595978000314205, -0.09782606393778151, -2.412892612794777], [-3.3709650695549365, 7.138159034755225, 0.23539806890454462], [-0.4850599973448637, 0.14611878574344275, 12.160109769479195]], "pbc": [true, true, true], "a... | 0.011684 | 0.014482 | [
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-0.03143... | 6 | 6 | 0.233662 | 0.025101 | 0.239079 | 0.028869 | mattergen | mattergen_base |
mtgn_1287027_La4I4O4 | La4 I4 O4 | La6 I6 O6 | R-3m | 166 | 0.008629 | 2025-11-28 12:06:45 | 1,064 | 2.167264 | 2.16671 | 2.19238 | 0.000554 | 0.02567 | 0.025116 | 0.02567 | -77.923741 | 0.005745 | 0.0057 | 0.005405 | -78.183121 | 0.003232 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.162025468690774, -0.0011900410655242, 0.0009387868480962], [0.0023139816460665, 7.069565889187462, -1.4233440174828431], [-0.003219684917362, 0.0146457012021267, 12.072244467700028]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.162025468690774, -0.0011900410655242086, 0.0009387868480961832], [0.002313981646066526, 7.069565889187462, -1.4233440174828431], [-0.003219684917362015, 0.014645701202126713, 12.072244467700028]], "pbc": [true, true, ... | 0.005617 | 0.005745 | [
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0.02... | 6 | 6 | 0.139198 | -0.053786 | 0.139208 | -0.053051 | mattergen | mattergen_base |
mtgn_1054050_K1Mo5S10 | K1 Mo5 S10 | K1 Mo5 S10 | P1 | 1 | -0.003623 | 2025-11-28 12:27:10 | 1,064 | 3.402631 | 3.198851 | 2.658086 | 0.203779 | 0.540765 | 0.744544 | 0.744544 | -111.14591 | 0.072077 | 0.103193 | 0.046067 | -111.683708 | 0.004819 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.432165960565868, -0.0084211732272842, 1.0832058876986346], [2.196173015095059, 7.506357641834585, 3.208865229631406], [0.0744937072781972, 0.0960581635831696, 9.254073933511913]], "pbc": [true, true, true], "a": 5.539... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.432165960565868, -0.008421173227284156, 1.0832058876986346], [2.196173015095059, 7.506357641834585, 3.208865229631406], [0.07449370727819721, 0.09605816358316958, 9.254073933511913]], "pbc": [true, true, true], "a": 5... | 0.073779 | 0.103193 | [
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0.185599... | 6 | 6 | 0.702754 | 0.061964 | 0.7036 | 0.062716 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1387360_Y2I2O8 | Y2 I2 O8 | Y4 I4 O16 | Aem2 | 39 | 0.004259 | 2025-11-28 11:11:28 | 1,064 | 2.539528 | 2.40443 | 2.396932 | 0.135098 | 0.007498 | 0.142596 | 0.142596 | -75.712609 | 0.010061 | 0.009046 | 0.008991 | -75.693863 | 0.01246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.352940809619447, 0.011864955130168, 0.0156901065987925], [-0.00631527131376, 5.608058339070555, -0.1154756066472486], [-0.0009297914861505, -0.0056020752966464, 5.61766776874863]], "pbc": [true, true, true], "a": 5.35... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.352940809619447, 0.011864955130168048, 0.015690106598792518], [-0.006315271313760032, 5.608058339070555, -0.11547560664724862], [-0.0009297914861505399, -0.005602075296646396, 5.61766776874863]], "pbc": [true, true, t... | 0.009366 | 0.010061 | [
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mtgn_1304664_Ba2Ta6S12 | Ba2 Ta6 S12 | Ba2 Ta6 S12 | C2/m | 12 | 0.006578 | 2025-11-28 11:56:39 | 1,064 | 3.884285 | 2.895311 | 3.940077 | 0.988974 | 1.044766 | 0.055793 | 1.044766 | -149.767506 | 2.229342 | 0.228093 | 0.830428 | -149.573242 | 0.006338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.832745181053945, -0.0945144592835198, -0.0029657256416499], [-2.3681703405490278, 7.887353334663044, -0.0092949443214943], [0.0072564570762822, 0.0048822849743395, 10.433807611247628]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.832745181053945, -0.09451445928351981, -0.002965725641649861], [-2.3681703405490278, 7.887353334663044, -0.009294944321494325], [0.007256457076282214, 0.0048822849743394795, 10.433807611247628]], "pbc": [true, true, t... | 1.095954 | 2.229342 | [
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0.08078... | 6 | 6 | 1.153276 | 1.048607 | 1.139089 | 1.028566 | mattergen | mattergen_base |
mtgn_1031399_Hf4S6 | Hf4 S6 | Hf8 S12 | C2/c | 15 | 0.003379 | 2025-11-28 12:39:19 | 1,064 | 3.7664 | 4.228929 | 4.030892 | 0.462529 | 0.198037 | 0.264492 | 0.462529 | -79.947697 | 1.157657 | 1.529229 | 1.963796 | -79.902802 | 0.007137 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.0899810356838255, -0.0006535468992207, -1.0394218227101393], [-1.5861730494491686, 5.195254774651212, -3.0840605897234865], [0.0073054797400476, -0.0077245792314014, 6.246563922706041]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.0899810356838255, -0.000653546899220679, -1.0394218227101393], [-1.5861730494491686, 5.195254774651212, -3.0840605897234865], [0.007305479740047596, -0.007724579231401373, 6.246563922706041]], "pbc": [true, true, true... | 1.550227 | 1.963796 | [
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0.063288... | 6 | 6 | 0.432985 | 0.864887 | 0.428759 | 0.859114 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1313836_Sn4F12 | Sn4 F12 | Sn2 F6 | P312 | 149 | 0.000516 | 2025-11-28 11:42:45 | 1,064 | 1.751577 | 1.720297 | 1.71529 | 0.031281 | 0.005007 | 0.036287 | 0.036287 | -75.962528 | 0.004796 | 0.004534 | 0.004372 | -77.20372 | 0.005699 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.260796001485669, -0.0014561466435618, 0.0019523786233328], [0.0182718301098282, 5.578764347725381, 0.0227977704248719], [-0.0137642558611827, -0.0275711887149419, 9.592703106283778]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.260796001485669, -0.0014561466435617544, 0.0019523786233327572], [0.018271830109828174, 5.578764347725381, 0.022797770424871938], [-0.013764255861182746, -0.02757118871494193, 9.592703106283778]], "pbc": [true, true, ... | 0.004567 | 0.004796 | [
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mtgn_2853369_Sr4Nb2N6 | Sr4 Nb2 N6 | Sr8 Nb4 N12 | Cmc2_1 | 36 | -0.000549 | 2025-11-28 11:10:17 | 1,064 | 2.47706 | 2.513908 | 2.546947 | 0.036849 | 0.033039 | 0.069887 | 0.069887 | -90.261366 | 0.011142 | 0.011595 | 0.01174 | -89.510666 | 0.00687 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.669012913100036, 0.005110300701349, -0.0036588777104133], [-0.0074513071722705, 5.965650767370482, -3.475566311423575], [0.0033373799653423, -0.0063561391761295, 6.839571037787206]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.669012913100036, 0.005110300701349043, -0.0036588777104133337], [-0.007451307172270532, 5.965650767370482, -3.475566311423575], [0.003337379965342333, -0.006356139176129487, 6.839571037787206]], "pbc": [true, true, tr... | 0.011492 | 0.01174 | [
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0.02... | 6 | 6 | 0.259011 | 1.063336 | 0.263704 | 1.03713 | mattergen | mattergen_base |
mtgn_2848078_Ba2Na2Ta2S8 | Ba2 Na2 Ta2 S8 | Ba2 Na2 Ta2 S8 | P2_1/m | 11 | 0.001645 | 2025-11-28 11:05:41 | 1,064 | 2.236872 | 2.316981 | 2.223685 | 0.080109 | 0.093296 | 0.013187 | 0.093296 | -82.589021 | 0.00979 | 0.010099 | 0.008612 | -82.473312 | 0.015657 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.102352455714081, 0.0012049103570888, 0.0009969936095485], [0.0091174367838478, 7.1015303358354105, 0.79751404539545], [-0.0018159450865051, 0.0406384831474587, 8.73079302966178]], "pbc": [true, true, true], "a": 7.102... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.102352455714081, 0.0012049103570887611, 0.0009969936095484903], [0.009117436783847837, 7.1015303358354105, 0.79751404539545], [-0.001815945086505051, 0.04063848314745871, 8.73079302966178]], "pbc": [true, true, true],... | 0.009501 | 0.010099 | [
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0.00871... | 6 | 6 | 0.079006 | 0.059317 | 0.078628 | 0.060409 | mattergen | mattergen_base |
mtgn_1285911_Sc6C2S4 | Sc6 C2 S4 | Sc6 C2 S4 | P2_1/m | 11 | -0.001192 | 2025-11-28 12:08:48 | 1,064 | 2.061075 | 2.51015 | 2.194823 | 0.449075 | 0.315327 | 0.133748 | 0.449075 | -90.86907 | 1.236539 | 0.515706 | 2.707554 | -91.5233 | 0.006459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5139382341499834, 0.0026817927604588, -0.0007206456609066], [-0.0049884699955803, 6.302530352354516, -0.1331901941904404], [0.0015463422337108, -0.0133361490848592, 8.774615365941806]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5139382341499834, 0.0026817927604587647, -0.000720645660906603], [-0.004988469995580256, 6.302530352354516, -0.1331901941904404], [0.0015463422337108133, -0.01333614908485922, 8.774615365941806]], "pbc": [true, true, ... | 1.4866 | 2.707554 | [
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0.117462470... | 6 | 6 | 0.325932 | 0.39872 | 0.321087 | 0.395466 | mattergen | mattergen_base |
mtgn_2926283_Tl4V4O12 | Tl4 V4 O12 | Tl4 V4 O12 | P1 | 1 | 0.000508 | 2025-11-28 10:44:36 | 1,064 | 2.207398 | 2.286247 | 2.259207 | 0.078849 | 0.027039 | 0.05181 | 0.078849 | -142.172275 | 0.010216 | 0.01111 | 0.010867 | -130.280136 | 0.034564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.93984054823889, -0.0060333290904779, -3.1341435513433438], [-4.431591847626272, 6.547690580328288, -1.1513868562457663], [-0.0046769928715707, -0.0591285778564753, 7.815306406042338]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.93984054823889, -0.006033329090477915, -3.1341435513433438], [-4.431591847626272, 6.547690580328288, -1.1513868562457663], [-0.004676992871570651, -0.05912857785647525, 7.815306406042338]], "pbc": [true, true, true], ... | 0.010731 | 0.01111 | [
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mtgn_1318525_Sr12P8 | Sr12 P8 | Sr12 P8 | P2_1/m | 11 | 0.001377 | 2025-11-28 11:42:46 | 1,064 | 3.245269 | 3.138797 | 3.063465 | 0.106473 | 0.075332 | 0.181804 | 0.181804 | -83.734802 | 0.50663 | 0.079648 | 0.059312 | -84.118896 | 0.014596 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.493475149446755, -0.0049426736451865, 0.0044872281181512], [0.0173445299800201, 11.56241051293092, -3.3796338642219124], [-0.0129771558596556, 0.0728111716754825, 12.417812553515999]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.493475149446755, -0.0049426736451864675, 0.004487228118151157], [0.017344529980020083, 11.56241051293092, -3.3796338642219124], [-0.01297715585965556, 0.07281117167548254, 12.417812553515999]], "pbc": [true, true, tru... | 0.215197 | 0.50663 | [
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0... | 6 | 6 | 0.299628 | 0.266151 | 0.29932 | 0.263668 | mattergen | mattergen_base |
mtgn_2866852_La8Se4O8 | La8 Se4 O8 | La8 Se4 O8 | C2/m | 12 | 0.001762 | 2025-11-28 11:08:54 | 1,064 | 2.482115 | 2.537754 | 2.512305 | 0.055639 | 0.025449 | 0.03019 | 0.055639 | -154.698657 | 0.00979 | 0.009851 | 0.008797 | -154.862961 | 0.005819 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.8064317437416575, -0.0080345635527497, 1.2575660529557564], [2.1010789833084775, 7.656436222597031, 2.0479808217956696], [0.0360613206346332, -0.0223523906616971, 8.258198644281673]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.8064317437416575, -0.00803456355274972, 1.2575660529557564], [2.1010789833084775, 7.656436222597031, 2.0479808217956696], [0.03606132063463319, -0.02235239066169705, 8.258198644281673]], "pbc": [true, true, true], "a"... | 0.009479 | 0.009851 | [
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0.025599440... | 6 | 6 | 0.066759 | -0.082091 | 0.066109 | -0.082096 | mattergen | mattergen_base |
mtgn_1319636_Li2Ce4N6 | Li2 Ce4 N6 | Li4 Ce8 N12 | C2/m | 12 | 0.000658 | 2025-11-28 11:41:59 | 1,064 | 3.862455 | 3.791753 | 3.782741 | 0.070702 | 0.009012 | 0.079713 | 0.079713 | -92.04596 | 0.101762 | 0.175183 | 0.183386 | -91.854462 | 0.045632 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.67221449123184, 0.0037778754096863, -0.0020524547728326], [-2.341599044573989, 5.38215268419544, -2.593705907571354], [0.0035532430877093, -0.1842774232773918, 7.379887607013769]], "pbc": [true, true, true], "a": 4.67... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.67221449123184, 0.003777875409686335, -0.0020524547728325597], [-2.341599044573989, 5.38215268419544, -2.593705907571354], [0.0035532430877093053, -0.18427742327739177, 7.379887607013769]], "pbc": [true, true, true], ... | 0.153443 | 0.183386 | [
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0.0449... | 6 | 6 | 0.226947 | 0.726679 | 0.245724 | 0.727479 | mattergen | mattergen_base |
mtgn_1324453_Li6V2O8 | Li6 V2 O8 | Li12 V4 O16 | C2/c | 15 | 0.005182 | 2025-11-28 11:38:54 | 1,064 | 2.659557 | 2.46146 | 2.556707 | 0.198097 | 0.095247 | 0.10285 | 0.198097 | -105.000411 | 0.018481 | 0.01363 | 0.015821 | -99.212982 | 0.013757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.778789972938415, -0.0170706996275873, 1.347202331463949], [0.8418114713849887, 5.03216022766338, 2.83902025901465], [-0.0237508548612589, -0.0098285106922685, 5.839666323794982]], "pbc": [true, true, true], "a": 4.965... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.778789972938415, -0.01707069962758727, 1.347202331463949], [0.8418114713849887, 5.03216022766338, 2.83902025901465], [-0.023750854861258913, -0.00982851069226854, 5.839666323794982]], "pbc": [true, true, true], "a": 4... | 0.015977 | 0.018481 | [
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-0.0354... | 6 | 6 | 0.446626 | 0.320397 | 0.428551 | 0.339703 | mattergen | mattergen_base |
mtgn_3599549_Na2Nb2F12 | Na2 Nb2 F12 | Na1 Nb1 F6 | P312 | 149 | 0.000798 | 2025-11-28 23:41:13 | 1,064 | 1.572833 | 1.558301 | 1.55798 | 0.014532 | 0.000321 | 0.014852 | 0.014852 | -95.223326 | 0.001589 | 0.001508 | 0.001508 | -94.184662 | 0.012792 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.100217029911149, -0.0094585072428772, 0.0007917122042085], [-0.0064945125695672, 5.444581499777123, 0.0022911819691645], [-0.0007340330197298, -0.0052200944675622, 9.390139547050483]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.100217029911149, -0.009458507242877197, 0.0007917122042084536], [-0.0064945125695672085, 5.444581499777123, 0.0022911819691644555], [-0.0007340330197297725, -0.005220094467562174, 9.390139547050483]], "pbc": [true, tr... | 0.001535 | 0.001589 | [
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-0.129958... | 0 | 0 | 0.285445 | -0.0709 | 0.294723 | -0.064016 | mattergen | mattergen_base |
mtgn_992275_K2Mg2Br6 | K2 Mg2 Br6 | K2 Mg2 Br6 | P4/mbm | 127 | 0.00381 | 2025-11-28 14:39:05 | 1,064 | 1.886958 | 1.886693 | 1.886746 | 0.000265 | 0.000053 | 0.000212 | 0.000265 | -30.680618 | 0.003047 | 0.003127 | 0.003127 | -30.845194 | 0.016675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4749409578625405, -0.0057669660945539, 0.0006014153278598], [0.0184297176375857, 7.42942634694775, 0.0077910509043166], [-0.0004249081699096, -0.0054534114211858, 7.428780484957517]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4749409578625405, -0.005766966094553854, 0.000601415327859757], [0.018429717637585694, 7.42942634694775, 0.007791050904316642], [-0.0004249081699095683, -0.005453411421185806, 7.428780484957517]], "pbc": [true, true, ... | 0.0031 | 0.003127 | [
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-0.004... | 6 | 6 | 0.024613 | 0.052212 | 0.02572 | 0.056344 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_596967_Ti2Al2Ni12 | Ti2 Al2 Ni12 | Ti2 Al2 Ni12 | P-3m1 | 164 | 0.000307 | 2025-11-29 00:07:11 | 1,064 | 6.17111 | 6.171532 | 5.583641 | 0.000421 | 0.587891 | 0.587469 | 0.587891 | -95.566149 | 3.959887 | 3.960127 | 5.001924 | -99.680763 | 0.006023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.073935811513643, 0.0006810808729043, -0.0006885562960683], [-2.537225402547635, 4.393587635435611, 5.26860901717e-05], [0.0011942114562947, 0.0005456729693943, 8.232139039567459]], "pbc": [true, true, true], "a": 5.07... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.073935811513643, 0.000681080872904289, -0.0006885562960682516], [-2.537225402547635, 4.393587635435611, 5.2686090171738644e-05], [0.0011942114562947465, 0.0005456729693943314, 8.232139039567459]], "pbc": [true, true, ... | 4.307313 | 5.001924 | [
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0.04273... | 6 | 6 | 1.00255 | 0.791335 | 1.002275 | 0.795398 | mattergen | mattergen_base |
mtgn_1291906_Cr2Ni12 | Cr2 Ni12 | Cr2 Ni12 | P-1 | 2 | 0.000791 | 2025-11-29 05:04:34 | 1,064 | 5.303355 | 4.909827 | 4.822345 | 0.393528 | 0.087482 | 0.48101 | 0.48101 | -84.26477 | 6.05232 | 6.140318 | 6.26523 | -88.498505 | 0.006258 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.303210621769026, -0.0098222295403705, -0.006932081080656], [-2.1629590434979167, 5.488647093709343, -0.3490246891051585], [-0.0164416182769189, 0.0220077560913811, 6.404838712012879]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.303210621769026, -0.009822229540370523, -0.006932081080655953], [-2.1629590434979167, 5.488647093709343, -0.3490246891051585], [-0.016441618276918868, 0.022007756091381135, 6.404838712012879]], "pbc": [true, true, tru... | 6.152623 | 6.26523 | [
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0.02555... | 6 | 6 | 1.629851 | 1.744883 | 1.627659 | 1.740983 | mattergen | mattergen_base |
mtgn_787711_Ta6Ir1Pd1 | Ta6 Ir1 Pd1 | Ta6 Ir1 Pd1 | Pm-3 | 200 | 0.002924 | 2025-11-29 05:07:28 | 1,064 | 5.522404 | 5.522923 | 5.523646 | 0.000519 | 0.000724 | 0.001242 | 0.001242 | -87.898796 | 5.02734 | 5.026487 | 5.026019 | -87.486198 | 0.000304 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.184236309303071, 0.0006316537323319, -0.0006560893497885], [-0.0005986132360074, 5.1841771724849846, -0.000231612810919], [0.000583983319478, 0.000148910417658, 5.18424184912758]], "pbc": [true, true, true], "a": 5.18... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.184236309303071, 0.00063165373233194, -0.0006560893497885298], [-0.0005986132360074414, 5.1841771724849846, -0.00023161281091897893], [0.0005839833194780095, 0.00014891041765802205, 5.18424184912758]], "pbc": [true, t... | 5.026615 | 5.02734 | [
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0.120582... | 6 | 6 | 0.373977 | 2.95806 | 0.373976 | 2.958059 | mattergen | mattergen_base |
mtgn_4039965_Nb6IrPt | Nb6 Ir1 Pt1 | Nb6 Ir1 Pt1 | Pm-3 | 200 | -0.000146 | 2025-11-29 05:37:17 | 1,064 | 4.872119 | 4.870638 | 4.871579 | 0.001481 | 0.00094 | 0.000541 | 0.001481 | -79.618626 | 5.44883 | 5.449717 | 5.449035 | -78.615791 | 0.000256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197043571767524, 0.0027770301008577, 0.0012909743702339], [-0.003192790564923, 5.197134818659658, -0.0022837184922816], [-0.0010766133212826, 0.0017134895691223, 5.197096028516172]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197043571767524, 0.0027770301008576696, 0.0012909743702339091], [-0.0031927905649230003, 5.197134818659658, -0.002283718492281624], [-0.0010766133212825712, 0.0017134895691222952, 5.197096028516172]], "pbc": [true, tr... | 5.449194 | 5.449717 | [
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0.0907346... | 6 | 6 | 0.781943 | 3.487537 | 0.781942 | 3.487498 | mattergen | mattergen_base |
mtgn_4181813_NbCuF6 | Nb2 Cu2 F12 | Nb2 Cu2 F12 | P2_1/c | 14 | 0.001046 | 2025-11-29 00:31:40 | 1,064 | 1.96924 | 1.981766 | 2.075632 | 0.012525 | 0.093867 | 0.106392 | 0.106392 | -91.448198 | 0.744653 | 0.777943 | 0.647032 | -91.337929 | 0.010552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6766177657192145, 0.0010147080773341, -0.0045445209335738], [-0.0026347631672638, 5.8140102423804745, -0.004326146986342], [0.0123398307775301, 0.000520038738449, 8.08403727228331]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6766177657192145, 0.0010147080773341432, -0.004544520933573789], [-0.0026347631672637806, 5.8140102423804745, -0.004326146986341965], [0.012339830777530088, 0.0005200387384490299, 8.08403727228331]], "pbc": [true, tru... | 0.723209 | 0.777943 | [
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-0.1386... | 0 | 0 | 0.285965 | 0.008793 | 0.287365 | 0.016218 | mattergen | mattergen_base |
mtgn_815993_Na1Cl1F6 | Na1 Cl1 F6 | Na3 Cl3 F18 | R-3 | 148 | -0.000604 | 2025-11-28 14:37:34 | 1,064 | 1.943672 | 1.943441 | 1.943569 | 0.000231 | 0.000128 | 0.000103 | 0.000231 | -23.215003 | 0.007872 | 0.007898 | 0.007769 | -23.575207 | 0.001451 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.723789476812562, -0.0027365465711226, 2.4737270199203114], [1.7119722269704363, 4.391469243268733, 2.472572556762766], [0.0024633761451181, -0.003472462150059, 5.7327465801672925]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.723789476812562, -0.0027365465711225675, 2.4737270199203114], [1.7119722269704363, 4.391469243268733, 2.472572556762766], [0.002463376145118086, -0.0034724621500589786, 5.7327465801672925]], "pbc": [true, true, true],... | 0.007846 | 0.007898 | [
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-0.239606... | 6 | 6 | 0.330705 | 0.458276 | 0.332798 | 0.462801 | mattergen | dft_band_gap |
mtgn_813658_Hf2Mg2F12 | Hf2 Mg2 F12 | Hf1 Mg1 F6 | P312 | 149 | 0.00229 | 2025-11-29 00:09:01 | 1,064 | 1.487683 | 1.503297 | 1.487179 | 0.015614 | 0.016118 | 0.000504 | 0.016118 | -104.220228 | 0.000672 | 0.000732 | 0.000672 | -105.07856 | 0.00146 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.15530346906716, 0.0016441151375261, -0.0009964582657365], [0.0060692430140343, 4.802374740857623, 0.000263666827287], [-3.79188340443e-05, -0.0017621125163013, 8.90682985558107]], "pbc": [true, true, true], "a": 5.155... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.15530346906716, 0.0016441151375260895, -0.0009964582657364808], [0.006069243014034293, 4.802374740857623, 0.00026366682728701425], [-3.7918834044267175e-05, -0.001762112516301312, 8.90682985558107]], "pbc": [true, tru... | 0.000692 | 0.000732 | [
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-0.073294779... | 0 | 0 | 0.323142 | 0.044015 | 0.322993 | 0.043797 | mattergen | dft_band_gap |
mtgn_643959_K2V2F12 | K2 V2 F12 | K2 V2 F12 | P-1 | 2 | 0.00009 | 2025-11-29 02:11:17 | 1,064 | 1.755943 | 1.760664 | 1.769474 | 0.00472 | 0.008811 | 0.013531 | 0.013531 | -86.640881 | 0.006037 | 0.00602 | 0.006301 | -82.386948 | 0.014366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.981130058403846, -0.0420147065146358, -0.4800931397050799], [-2.5089265776530136, 5.228757796235931, -1.5356341600377679], [0.1080647620454347, 0.0393778928915105, 9.249771651090224]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.981130058403846, -0.04201470651463577, -0.4800931397050799], [-2.5089265776530136, 5.228757796235931, -1.5356341600377679], [0.1080647620454347, 0.03937789289151045, 9.249771651090224]], "pbc": [true, true, true], "a"... | 0.006119 | 0.006301 | [
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-0.1... | 6 | 6 | 0.109179 | 0.037471 | 0.110275 | 0.037002 | mattergen | mattergen_base |
mtgn_816994_Mg2Si2F12 | Mg2 Si2 F12 | Mg2 Si2 F12 | P2_1/c | 14 | 0.000097 | 2025-11-29 01:48:22 | 1,064 | 1.379058 | 1.378876 | 1.378876 | 0.000181 | 0 | 0.000181 | 0.000181 | -88.557985 | 0.000326 | 0.000326 | 0.000326 | -89.589958 | 0.003628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.191982240177908, 8.67639222517e-05, -0.0030303313525819], [-0.0003116413008384, 5.2248264923316485, 0.0032697853892737], [0.015270492199552, 0.0008385501736332, 7.373190494401393]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.191982240177908, 8.676392225165872e-05, -0.0030303313525818732], [-0.0003116413008383982, 5.2248264923316485, 0.0032697853892736948], [0.015270492199551964, 0.0008385501736332463, 7.373190494401393]], "pbc": [true, tr... | 0.000326 | 0.000326 | [
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-0.14060... | 4 | 4 | 0.076636 | 0.002772 | 0.076462 | 0.002681 | mattergen | dft_band_gap |
mtgn_3598050_Nb6Re1Pt1 | Nb6 Re1 Pt1 | Nb6 Re1 Pt1 | Pm-3 | 200 | -0.000097 | 2025-11-29 04:43:23 | 1,064 | 5.572603 | 5.569233 | 5.571034 | 0.00337 | 0.001801 | 0.001568 | 0.00337 | -82.215555 | 5.56258 | 5.565515 | 5.56403 | -81.348465 | 0.001348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.200280958743927, -0.0025517994742682, 0.0007633802397241], [0.0031061574898195, 5.200207790425384, 0.0024226699021535], [-0.0009605615124463, -0.0023544421868792, 5.200318457792955]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.200280958743927, -0.0025517994742681968, 0.0007633802397241479], [0.003106157489819486, 5.200207790425384, 0.002422669902153513], [-0.0009605615124463432, -0.0023544421868791597, 5.200318457792955]], "pbc": [true, tru... | 5.564042 | 5.565515 | [
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0.05644213... | 6 | 6 | 0.820167 | 2.800634 | 0.820553 | 2.795714 | mattergen | mattergen_base |
mtgn_596487_Ga1Re1Mo6 | Ga1 Re1 Mo6 | Ga1 Re1 Mo6 | Pm-3 | 200 | 0.000615 | 2025-11-29 06:52:28 | 1,064 | 5.048205 | 5.048445 | 5.047814 | 0.00024 | 0.000631 | 0.000392 | 0.000631 | -81.466635 | 3.389937 | 3.390073 | 3.390151 | -81.184418 | 0.000555 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.007118302938042, 0.0012344556268506, -0.0011536214177117], [-0.0010242555246601, 5.007148984871049, -0.0002143292411855], [0.0013015729586348, 3.23190915074e-05, 5.007115384341348]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.007118302938042, 0.001234455626850633, -0.0011536214177117414], [-0.0010242555246600578, 5.007148984871049, -0.00021432924118552075], [0.0013015729586347796, 3.2319091507393304e-05, 5.007115384341348]], "pbc": [true, ... | 3.390054 | 3.390151 | [
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0.3213930481... | 6 | 6 | 0.679001 | 1.841931 | 0.679078 | 1.841434 | mattergen | mattergen_base |
mtgn_813176_Y2Al2F12 | Y2 Al2 F12 | Y2 Al2 F12 | P-31c | 163 | 0.001555 | 2025-11-29 00:04:25 | 1,064 | 1.472956 | 1.473058 | 1.478141 | 0.000102 | 0.005083 | 0.005185 | 0.005185 | -103.115693 | 0.000543 | 0.000543 | 0.000541 | -103.951942 | 0.002763 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197654870174293, -0.0023747445310553, 0.0039636255876408], [-2.5968666791329342, 4.504067418474432, -0.0011886864940083], [-0.0048676607569603, -0.0014130574172287, 9.477974807112496]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197654870174293, -0.002374744531055289, 0.00396362558764078], [-2.5968666791329342, 4.504067418474432, -0.0011886864940082828], [-0.004867660756960308, -0.0014130574172287042, 9.477974807112496]], "pbc": [true, true, ... | 0.000542 | 0.000543 | [
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mtgn_781825_H2Ru2F12 | H2 Ru2 F12 | H2 Ru2 F12 | P2/c | 13 | 0.000327 | 2025-11-29 05:17:28 | 1,064 | 1.514248 | 1.645804 | 1.852002 | 0.131555 | 0.206198 | 0.337753 | 0.337753 | -71.733123 | 0.076474 | 0.039616 | 0.033315 | -74.002449 | 0.01269 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.811264666250484, -0.012777300087975, 0.40534004532732], [0.0135365999408505, 5.821110264607562, 0.0056253228706939], [-0.019643785267516, -0.0224047547589799, 8.285845737608721]], "pbc": [true, true, true], "a": 4.828... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.811264666250484, -0.01277730008797496, 0.40534004532732], [0.013536599940850476, 5.821110264607562, 0.005625322870693895], [-0.019643785267515992, -0.02240475475897989, 8.285845737608721]], "pbc": [true, true, true], ... | 0.049802 | 0.076474 | [
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-0.1100513... | 6 | 6 | 0.217568 | 0.120711 | 0.213536 | 0.117095 | mattergen | mattergen_base |
mtgn_612647_Li2V2F12 | Li2 V2 F12 | Li2 V2 F12 | P-31c | 163 | 0.001212 | 2025-11-29 01:51:38 | 1,064 | 1.990472 | 1.99007 | 2.022595 | 0.000402 | 0.032525 | 0.032122 | 0.032525 | -87.575284 | 0.008917 | 0.008894 | 0.009443 | -83.236511 | 0.005136 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.00485611107641, 0.003969014278311, -6.49691360103e-05], [-2.5055323149620334, 4.329198672896949, -0.0069179314375967], [0.0049055975915274, 0.0123770572221505, 9.101537861186026]], "pbc": [true, true, true], "a": 5.00... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.010746306975328, 0.004066867307961762, -0.00012191220857760433], [-2.5084002785315236, 4.334159235216151, -0.006909044312645278], [0.004807919438693165, 0.012328106130362476, 9.087747926030433]], "pbc": [true, true, t... | 0.009085 | 0.009443 | [
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-0.100... | 6 | 6 | 0.078475 | 0.174082 | 0.07961 | 0.160558 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_872158_La5Ce1N6 | La5 Ce1 N6 | La10 Ce2 N12 | C2/m | 12 | 0.000004 | 2025-11-28 14:40:32 | 1,064 | 2.626432 | 2.521897 | 2.515874 | 0.104535 | 0.006023 | 0.110558 | 0.110558 | -96.703097 | 0.717456 | 0.720252 | 0.742645 | -96.937706 | 0.000925 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.344987765479122, 0.0100219112411706, 1.067136600563047], [1.6258988764554405, 5.338206487522868, 3.217636149542283], [0.0040666315716479, 0.0014028973776057, 6.443760227125212]], "pbc": [true, true, true], "a": 6.4341... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.344987765479122, 0.010021911241170623, 1.067136600563047], [1.6258988764554405, 5.338206487522868, 3.217636149542283], [0.004066631571647869, 0.0014028973776057266, 6.443760227125212]], "pbc": [true, true, true], "a":... | 0.726784 | 0.742645 | [
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0.04951413... | 6 | 6 | 0.201539 | 1.046228 | 0.201532 | 1.045834 | mattergen | mattergen_base |
mtgn_3045202_Hf1Ir6W1 | Hf1 Ir6 W1 | Hf1 Ir6 W1 | P4/mmm | 123 | 0.001382 | 2025-11-29 06:58:00 | 1,064 | 5.207886 | 5.20762 | 5.046119 | 0.000267 | 0.1615 | 0.161767 | 0.161767 | -80.913798 | 3.79005 | 3.789908 | 3.529167 | -80.587929 | 0.002111 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9266125125286804, -0.0002881788068258, -0.0005253880900083], [0.000278484054731, 3.9265849440969536, -7.60103635272e-05], [0.0009563564709689, 0.0001759700781014, 7.885795555272424]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9266125125286804, -0.00028817880682576976, -0.0005253880900083232], [0.00027848405473100815, 3.9265849440969536, -7.601036352721503e-05], [0.0009563564709689121, 0.00017597007810140825, 7.885795555272424]], "pbc": [tr... | 3.703042 | 3.79005 | [
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0.0467898626... | 6 | 6 | 1.694486 | 1.348891 | 1.697284 | 1.34901 | mattergen | mattergen_base |
POSCAR-mtgn_3701960_Ba1Mo1F6_replaced | Ba1 Mo1 F6 | Ba4 Mo4 F24 | Fm-3m | 225 | null | 2025-11-28 23:58:15 | 1,064 | 1.467779 | 1.467439 | 1.467915 | 0.00034 | 0.000477 | 0.000136 | 0.000477 | -46.786927 | 0.008721 | 0.008757 | 0.008686 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.68110058819888, -0.002361064373227, 3.300793814718827], [1.896872296568857, 5.358719507353969, 3.2966703073509893], [-0.0086782080632476, -0.0014845364877692, 6.571278775438412]], "pbc": [true, true, true], "a": 6.570... | null | 0.008721 | 0.008757 | null | [
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mtgn_1279762_P2W2O12 | P2 W2 O12 | P2 W2 O12 | P2_1/m | 11 | null | 2025-11-29 00:02:08 | 1,064 | 2.007808 | 1.756905 | 1.801695 | 0.250903 | 0.04479 | 0.206113 | 0.250903 | -125.025843 | 0.137812 | 0.254197 | 0.365656 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3230764172593545, 0.0008526159130776, -0.0017120292446323], [-0.0006227955023583, 6.083814901414278, 0.7315602091788428], [0.0094301097547239, -0.0052047686848054, 7.6972957570256995]], "pbc": [true, true, true], "a":... | null | 0.252555 | 0.365656 | null | [
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mtgn_1355509_Zn2Sn4F12 | Zn2 Sn4 F12 | Zn2 Sn4 F12 | P1 | 1 | 0.001954 | 2025-11-29 04:39:03 | 1,064 | 1.869124 | 1.826942 | 1.800087 | 0.042183 | 0.026854 | 0.069037 | 0.069037 | -80.073083 | 0.005083 | 0.004023 | 0.003805 | -81.752838 | 0.015794 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.622916032881825, 0.0276172674699273, -1.42286062040313], [-3.7391125337078983, 6.676462505229757, -1.1718618449223743], [0.0359724542754765, 0.003829021435865, 6.978999549905763]], "pbc": [true, true, true], "a": 6.77... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.622916032881825, 0.027617267469927334, -1.42286062040313], [-3.7391125337078983, 6.676462505229757, -1.1718618449223743], [0.03597245427547653, 0.003829021435865012, 6.978999549905763]], "pbc": [true, true, true], "a"... | 0.004304 | 0.005083 | [
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-... | 9 | 9 | 0.057476 | 0.007509 | 0.057388 | 0.007758 | mattergen | mattergen_base |
mtgn_3454325_K2Mo2F12 | K2 Mo2 F12 | K3 Mo3 F18 | R-3 | 148 | -0.000122 | 2025-11-29 02:02:44 | 1,064 | 1.566671 | 1.574151 | 1.568997 | 0.00748 | 0.005154 | 0.002326 | 0.00748 | -87.034287 | 0.007596 | 0.007178 | 0.007266 | -80.589996 | 0.00525 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.86961374637051, -0.0137177944001528, -0.0341141396108172], [-2.9625279767116917, 5.470391881238362, -1.6558938574614537], [0.0004725440949809, 0.0455541878216981, 10.268108956581534]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.86961374637051, -0.013717794400152758, -0.034114139610817204], [-2.9625279767116917, 5.470391881238362, -1.6558938574614537], [0.00047254409498089905, 0.04555418782169809, 10.268108956581534]], "pbc": [true, true, tru... | 0.007347 | 0.007596 | [
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-0.1122... | 0 | 0 | 0.197317 | -0.069546 | 0.203868 | -0.063627 | mattergen | mattergen_base |
POSCAR-mtgn_3701960_W1Ba1F6_reverse | Ba1 W1 F6 | Ba4 W4 F24 | Fm-3m | 225 | null | 2025-11-28 17:36:06 | 1,064 | 1.422685 | 1.422369 | 1.422405 | 0.000316 | 0.000036 | 0.00028 | 0.000316 | -48.650347 | 0.011457 | 0.01153 | 0.0116 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.68110058819888, -0.002361064373227, 3.300793814718827], [1.896872296568857, 5.358719507353969, 3.2966703073509893], [-0.0086782080632476, -0.0014845364877692, 6.571278775438412]], "pbc": [true, true, true], "a": 6.570... | null | 0.011529 | 0.0116 | null | [
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-0.1186... | null | 0 | null | null | 0.389842 | 0.108298 | other | null |
mtgn_3661993_V6Re1Os1 | V6 Re1 Os1 | V12 Re2 Os2 | Amm2 | 38 | 0.000181 | 2025-11-29 06:55:44 | 1,064 | 3.866379 | 5.845004 | 5.454059 | 1.978625 | 0.390945 | 1.58768 | 1.978625 | -79.676683 | 4.831872 | 5.19305 | 5.365031 | -80.725464 | 0.002977 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.251136522446273, 0.0052130238247978, -0.0004171284614627], [-0.0061359046724712, 4.917887783841446, -1.7439859665706376], [0.0003148414357714, 0.006330032189294, 5.217850714537506]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.251136522446273, 0.0052130238247977976, -0.0004171284614626696], [-0.00613590467247116, 4.917887783841446, -1.7439859665706376], [0.00031484143577139824, 0.006330032189294036, 5.217850714537506]], "pbc": [true, true, ... | 5.129985 | 5.365031 | [
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0.0082327693... | 6 | 6 | 0.832488 | 3.877559 | 0.831074 | 3.877803 | mattergen | mattergen_base |
mtgn_3433219_Ta6Re1Mo1 | Ta6 Re1 Mo1 | Ta12 Re2 Mo2 | I4/mmm | 139 | 0.000508 | 2025-11-29 01:44:42 | 1,064 | 4.229847 | 4.252758 | 3.842649 | 0.022912 | 0.410109 | 0.387197 | 0.410109 | -95.998195 | 2.309351 | 2.310336 | 3.339753 | -95.888313 | 0.001095 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.366716684000235, 0.001725116691774, -1.4287933758518405], [-0.4692575571879842, 4.341816195862508, -1.428914494410411], [-0.0006012480949938, -0.0005614479231558, 7.387657940626053]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.366716684000235, 0.0017251166917740235, -1.4287933758518405], [-0.4692575571879842, 4.341816195862508, -1.428914494410411], [-0.000601248094993828, -0.0005614479231557609, 7.387657940626053]], "pbc": [true, true, true... | 2.653147 | 3.339753 | [
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0.09948277760... | 6 | 6 | 0.356973 | 2.502176 | 0.356514 | 2.500939 | mattergen | mattergen_base |
mtgn_4156329_NbMo6W | Nb1 Mo6 W1 | Nb2 Mo12 W2 | I4/mmm | 139 | -0.000267 | 2025-11-29 03:06:43 | 1,064 | 6.07624 | 6.309019 | 5.535782 | 0.232779 | 0.773237 | 0.540458 | 0.773237 | -89.366622 | 3.857303 | 3.91247 | 3.674422 | -88.570816 | 0.000691 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.278203417913821, -0.0009826981429197, -1.4191857325549913], [-0.4701496694024102, 4.251946709419243, -1.4202064819323506], [-0.0086585156465335, -0.0080003026506924, 7.1319940097171175]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.278203417913821, -0.0009826981429197287, -1.4191857325549913], [-0.4701496694024102, 4.251946709419243, -1.4202064819323506], [-0.008658515646533546, -0.008000302650692393, 7.1319940097171175]], "pbc": [true, true, tr... | 3.814732 | 3.91247 | [
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0.3962321387... | 6 | 6 | 0.806553 | 2.527641 | 0.806501 | 2.527489 | mattergen | mattergen_base |
mtgn_815112_Cs2Mg2F6 | Cs2 Mg2 F6 | Cs4 Mg4 F12 | C2/m | 12 | 0.006475 | 2025-11-28 14:43:10 | 1,064 | 1.510099 | 1.503862 | 1.503995 | 0.006238 | 0.000133 | 0.006105 | 0.006238 | -47.305626 | 0.000695 | 0.000698 | 0.000665 | -47.726093 | 0.005544 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.081193592859386, 8.15014293691e-05, 0.9634127665907709], [1.8205814242002767, 5.044679698018997, 1.4261190837826596], [-0.0084003564252188, -0.0114041922264204, 9.127294394265425]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.081193592859386, 8.15014293691141e-05, 0.9634127665907709], [1.8205814242002767, 5.044679698018997, 1.4261190837826596], [-0.008400356425218806, -0.011404192226420381, 9.127294394265425]], "pbc": [true, true, true], "... | 0.000686 | 0.000698 | [
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-0.1... | 8 | 8 | 0.015247 | -0.003471 | 0.015558 | -0.002333 | mattergen | dft_band_gap |
mtgn_3608836_Ta6V1Ir1 | Ta6 V1 Ir1 | Ta6 V1 Ir1 | Pm-3 | 200 | 0.00226 | 2025-11-29 02:09:11 | 1,064 | 5.406103 | 5.406164 | 5.405872 | 0.000062 | 0.000293 | 0.000231 | 0.000293 | -90.903654 | 3.747099 | 3.747121 | 3.746685 | -90.879196 | 0.000417 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.185233378361634, 5.9790381262e-06, 0.0008272195045779], [-0.0001357426721604, 5.185307287012432, 5.642637934e-06], [-0.0005940756185575, -0.0002432567441814, 5.185336535907702]], "pbc": [true, true, true], "a": 5.1852... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.185233378361634, 5.979038126158354e-06, 0.0008272195045778716], [-0.0001357426721604036, 5.185307287012432, 5.642637933966445e-06], [-0.0005940756185575009, -0.00024325674418136471, 5.185336535907702]], "pbc": [true, ... | 3.746968 | 3.747121 | [
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0.1053... | 6 | 6 | 0.426688 | 3.097045 | 0.426682 | 3.096147 | mattergen | mattergen_base |
mtgn_3701123_Ta6Ir1Pt1 | Ta6 Ir1 Pt1 | Ta6 Ir1 Pt1 | Pm-3 | 200 | -0.000342 | 2025-11-29 03:06:50 | 1,064 | 5.648549 | 5.648734 | 5.648272 | 0.000185 | 0.000462 | 0.000276 | 0.000462 | -89.832493 | 4.601837 | 4.601836 | 4.601965 | -89.364388 | 0.000263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.186410716665688, -0.0001973425054648, -0.0002181664148134], [0.0002307372645345, 5.186420977870415, -0.000219198380946], [0.0001172720693434, 0.0001872088628037, 5.18645556135698]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.186410716665688, -0.00019734250546479815, -0.00021816641481341297], [0.00023073726453445452, 5.186420977870415, -0.00021919838094599985], [0.00011727206934335652, 0.00018720886280367238, 5.18645556135698]], "pbc": [tr... | 4.601879 | 4.601965 | [
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0.1390659... | [
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0.1390... | 6 | 6 | 0.403305 | 3.134822 | 0.403298 | 3.134949 | mattergen | mattergen_base |
mtgn_1283038_La12Ir2Pt2 | La12 Ir2 Pt2 | La12 Ir2 Pt2 | Pmc2_1 | 26 | 0.00015 | 2025-11-29 00:19:28 | 1,064 | 3.597126 | 3.659985 | 3.745751 | 0.062859 | 0.085766 | 0.148625 | 0.148625 | -97.537716 | 4.96103 | 5.642304 | 5.376919 | -97.706573 | 0.010806 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.6360812493800045, 0.0040664292409013, -0.004861490571942], [-0.0063953438120314, 7.526589638429256, -0.0047041374610512], [0.0042323218059872, 0.006133665677593, 10.254617791869633]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.6360812493800045, 0.004066429240901263, -0.004861490571942048], [-0.006395343812031383, 7.526589638429256, -0.004704137461051222], [0.004232321805987174, 0.006133665677593003, 10.254617791869633]], "pbc": [true, true,... | 5.326751 | 5.642304 | [
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mtgn_3621857_Nb6Pt1Rh1 | Nb6 Pt1 Rh1 | Nb6 Pt1 Rh1 | Pm-3 | 200 | -0.000212 | 2025-11-29 05:42:00 | 1,064 | 5.277742 | 5.277633 | 5.277619 | 0.000109 | 0.000015 | 0.000123 | 0.000123 | -77.41797 | 5.304702 | 5.304641 | 5.304494 | -76.582634 | 0.00047 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.198916310631096, 0.0029251714987814, 0.0040041104978964], [-0.0036254034916273, 5.19899925908083, -0.0024355253768053], [-0.0032420072545954, 0.0019886593842617, 5.198962000400216]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.198916310631096, 0.0029251714987813837, 0.00400411049789638], [-0.003625403491627277, 5.19899925908083, -0.002435525376805284], [-0.003242007254595425, 0.0019886593842617034, 5.198962000400216]], "pbc": [true, true, t... | 5.304612 | 5.304702 | [
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0.0808215346... | 6 | 6 | 0.760911 | 3.030802 | 0.760883 | 3.030824 | mattergen | mattergen_base |
mtgn_2889932_Ca2Be2F12 | Ca2 Be2 F12 | Ca2 Be2 F12 | P-1 | 2 | 0.002935 | 2025-11-29 04:37:13 | 1,064 | 1.943258 | 1.4959 | 1.432588 | 0.447358 | 0.063312 | 0.51067 | 0.51067 | -75.864691 | 0.021253 | 0.004011 | 0.002827 | -76.85054 | 0.009527 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.207341189769624, -0.1186970641117556, -1.1479261754214405], [-2.485102532741299, 5.5713767036770525, 0.9754812730614791], [0.0232384294447325, -0.0403951982332663, 6.636191247653353]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.207341189769624, -0.11869706411175561, -1.1479261754214405], [-2.485102532741299, 5.5713767036770525, 0.9754812730614791], [0.023238429444732533, -0.040395198233266344, 6.636191247653353]], "pbc": [true, true, true], ... | 0.009364 | 0.021253 | [
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POSCAR-mtgn_3701960_Ca1W1F6_replaced | Ca1 W1 F6 | Ca4 W4 F24 | Fm-3m | 225 | null | 2025-11-29 00:29:15 | 1,064 | 1.424406 | 1.422653 | 1.425036 | 0.001753 | 0.002383 | 0.00063 | 0.002383 | -47.424843 | 0.015234 | 0.015499 | 0.015087 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.68110058819888, -0.002361064373227, 3.300793814718827], [1.896872296568857, 5.358719507353969, 3.2966703073509893], [-0.0086782080632476, -0.0014845364877692, 6.571278775438412]], "pbc": [true, true, true], "a": 6.570... | null | 0.015274 | 0.015499 | null | [
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mtgn_816583_Ca2H1F3 | Ca2 H1 F3 | Ca2 H1 F3 | P-4m2 | 115 | 0.001088 | 2025-11-28 14:41:39 | 1,064 | 1.628558 | 1.628712 | 1.630951 | 0.000154 | 0.00224 | 0.002393 | 0.002393 | -31.144985 | 0.001382 | 0.001381 | 0.00141 | -31.507862 | 0.003287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8864107545704876, -0.0012128946399066, -0.0004481695877937], [0.0008507223389088, 3.888226255650914, -0.0008289167991757], [0.0017773379756409, -0.0003015776355491, 5.504043567860038]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8864107545704876, -0.0012128946399066376, -0.0004481695877937064], [0.0008507223389087945, 3.888226255650914, -0.0008289167991757144], [0.0017773379756409469, -0.00030157763554908626, 5.504043567860038]], "pbc": [true... | 0.001391 | 0.00141 | [
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mtgn_660509_Nb6Ru1Pt1 | Nb6 Ru1 Pt1 | Nb6 Ru1 Pt1 | Pm-3 | 200 | -0.000283 | 2025-11-29 07:01:34 | 1,064 | 5.581529 | 5.580617 | 5.581838 | 0.000912 | 0.001221 | 0.000309 | 0.001221 | -79.135208 | 5.545013 | 5.544871 | 5.545369 | -78.276474 | 0.001354 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.194156034504617, 0.003861555893267, -0.0002249852265716], [-0.0052239010610066, 5.194043812096712, -0.0026102428064775], [0.0007682524709041, 0.0019288906528632, 5.193916589596378]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.194156034504617, 0.0038615558932669786, -0.00022498522657162347], [-0.005223901061006568, 5.194043812096712, -0.0026102428064774877], [0.0007682524709041127, 0.001928890652863222, 5.193916589596378]], "pbc": [true, tr... | 5.545084 | 5.545369 | [
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0.0581410879... | 6 | 6 | 0.773406 | 3.052208 | 0.77346 | 3.05168 | mattergen | mattergen_base |
mtgn_867574_Ba2B2F12 | Ba2 B2 F12 | Ba2 B2 F12 | Pc | 7 | 0.002754 | 2025-11-29 02:17:56 | 1,064 | 1.357385 | 1.305814 | 1.338399 | 0.051571 | 0.032584 | 0.018987 | 0.051571 | -84.435475 | 0.338371 | 0.155727 | 0.305141 | -86.279503 | 0.022598 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6550447684209395, -0.0105905832754305, -0.4709684544770036], [0.0270174865040413, 6.8626921276621875, -0.0044083186049234], [-0.1069690884384823, 0.0162170226555347, 8.28637575781783]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6550447684209395, -0.010590583275430485, -0.47096845447700364], [0.027017486504041344, 6.8626921276621875, -0.004408318604923412], [-0.10696908843848234, 0.01621702265553473, 8.28637575781783]], "pbc": [true, true, tr... | 0.266413 | 0.338371 | [
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mtgn_4142564_NaVF6 | Na2 V2 F12 | Na8 V8 F48 | Fddd | 70 | 0.00194 | 2025-11-29 02:51:39 | 1,064 | 1.842675 | 1.847174 | 1.837867 | 0.004498 | 0.009306 | 0.004808 | 0.009306 | -86.182571 | 0.007245 | 0.007146 | 0.007536 | -81.619797 | 0.005002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.172333798980492, 0.0405987597024508, -1.1687431287065129], [-1.4198890543611076, 4.983706642467908, -1.1794808497482456], [-0.0386061028912089, -0.0396356124973432, 9.358890461141918]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.172333798980492, 0.04059875970245081, -1.1687431287065129], [-1.4198890543611076, 4.983706642467908, -1.1794808497482456], [-0.03860610289120888, -0.03963561249734317, 9.358890461141918]], "pbc": [true, true, true], "... | 0.007309 | 0.007536 | [
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mtgn_1354627_Ni1Rh6W1 | Ni1 Rh6 W1 | Ni1 Rh6 W1 | P4/mmm | 123 | 0.000941 | 2025-11-29 11:09:36 | 1,064 | 5.122993 | 5.125314 | 5.483331 | 0.002321 | 0.358017 | 0.360337 | 0.360337 | -63.119412 | 5.040413 | 5.037662 | 5.353225 | -63.810341 | 0.00511 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8467674650483885, 0.014487728729783, -0.0107408158262206], [-0.0149043810845503, 3.847655507378328, -0.0104661118018873], [0.0187651999975162, 0.0195590572295181, 7.6268643481987155]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8467674650483885, 0.014487728729783026, -0.0107408158262206], [-0.014904381084550286, 3.847655507378328, -0.010466111801887272], [0.018765199997516153, 0.019559057229518086, 7.6268643481987155]], "pbc": [true, true, t... | 5.143767 | 5.353225 | [
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0.1661939199715... | 6 | 6 | 0.924984 | 1.227852 | 0.921349 | 1.217001 | mattergen | mattergen_base |
mtgn_3411215_Ag2Pd2F12 | Ag2 Pd2 F12 | Ag2 Pd2 F12 | P-1 | 2 | 0.001065 | 2025-11-29 11:23:54 | 1,064 | 1.276307 | 2.149743 | 1.823374 | 0.873436 | 0.326369 | 0.547067 | 0.873436 | -56.931574 | 1.526945 | 0.345972 | 1.320793 | -57.709717 | 0.037144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.227587480473703, -0.0714951428420277, -0.8006853992378322], [2.64682303355992, 4.525994039826541, 0.2514788647130475], [-0.1033464790807066, 0.0077261367805161, 10.218256905427127]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.227587480473703, -0.07149514284202771, -0.8006853992378322], [2.64682303355992, 4.525994039826541, 0.2514788647130475], [-0.10334647908070661, 0.0077261367805161185, 10.218256905427127]], "pbc": [true, true, true], "a... | 1.06457 | 1.526945 | [
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-0.1147... | 6 | 6 | 0.337611 | 1.305959 | 0.33419 | 1.288966 | mattergen | mattergen_base |
mtgn_669349_Ti6Ga1Pt1 | Ti6 Ga1 Pt1 | Ti6 Ga1 Pt1 | Pm-3 | 200 | 0.000742 | 2025-11-29 11:49:21 | 1,064 | 5.164754 | 5.162668 | 5.162529 | 0.002086 | 0.000139 | 0.002225 | 0.002225 | -59.475599 | 4.511251 | 4.507021 | 4.508382 | -60.269268 | 0.005509 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.057146280600494, 0.0003147832490683, -0.0008246779639498], [-0.0003967393002009, 5.055019173656142, -0.0014191362034736], [0.0002905522376478, 0.0008923192721475, 5.056151807569945]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.057146280600494, 0.00031478324906834257, -0.0008246779639498126], [-0.00039673930020086114, 5.055019173656142, -0.0014191362034736046], [0.00029055223764775485, 0.0008923192721475261, 5.056151807569945]], "pbc": [true... | 4.508884 | 4.511251 | [
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mtgn_3346784_Ti6Al1Sb1 | Ti6 Al1 Sb1 | Ti6 Al1 Sb1 | P-6m2 | 187 | 0.00205 | 2025-11-29 12:48:13 | 1,064 | 4.729513 | 4.472462 | 4.47871 | 0.257051 | 0.006248 | 0.250803 | 0.257051 | -56.959939 | 3.907146 | 3.348435 | 3.348274 | -57.699734 | 0.002681 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7291366433319455, -0.0019701105733625, 0.0001334684923709], [0.001679322422767, 5.043158459565842, -2.906785888350171], [-0.0005994076935692, -0.0040128472864412, 5.822970495405358]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7291366433319455, -0.0019701105733624736, 0.00013346849237087292], [0.0016793224227670026, 5.043158459565842, -2.906785888350171], [-0.0005994076935691626, -0.004012847286441176, 5.822970495405358]], "pbc": [true, tru... | 3.534619 | 3.907146 | [
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mtgn_3694353_Ga1Fe6Ge1 | Ga1 Fe6 Ge1 | Ga1 Fe6 Ge1 | P-6m2 | 187 | 0.000004 | 2025-11-29 12:08:04 | 1,064 | 3.971805 | 4.4557 | 4.460222 | 0.483894 | 0.004523 | 0.488417 | 0.488417 | -55.246242 | 4.896778 | 5.56944 | 5.56998 | -59.252155 | 0.006778 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.23755558332179, 0.0029166936690721, -0.0010468400283311], [-0.0036409615210278, 4.463124838396434, -2.579394542630188], [0.001318943145166, -0.0013823767963384, 5.153957861838497]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.23755558332179, 0.0029166936690720935, -0.001046840028331054], [-0.0036409615210277976, 4.463124838396434, -2.579394542630188], [0.001318943145166028, -0.0013823767963383957, 5.153957861838497]], "pbc": [true, true, t... | 5.345399 | 5.56998 | [
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0.198852798... | 6 | 6 | 0.621799 | 1.394884 | 0.617952 | 1.357326 | mattergen | mattergen_base |
mtgn_645939_Ba2Pt2Cl12 | Ba2 Pt2 Cl12 | Ba2 Pt2 Cl12 | P-1 | 2 | -0.000391 | 2025-11-29 10:56:41 | 1,064 | 2.24433 | 2.257722 | 2.239589 | 0.013392 | 0.018133 | 0.004741 | 0.018133 | -58.154408 | 0.014793 | 0.014439 | 0.012592 | -57.989456 | 0.061677 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.453058814904083, 0.0260302161056578, 0.7556875545176324], [4.280640728768978, 6.525223495115734, 0.9564369498957936], [-0.0389332347185352, -0.0242584922373239, 10.88678381658454]], "pbc": [true, true, true], "a": 6.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.453058814904083, 0.026030216105657818, 0.7556875545176324], [4.280640728768978, 6.525223495115734, 0.9564369498957936], [-0.038933234718535194, -0.024258492237323948, 10.88678381658454]], "pbc": [true, true, true], "a... | 0.013941 | 0.014793 | [
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0.03... | 6 | 6 | 0.315633 | 0.084918 | 0.329441 | 0.085462 | mattergen | mattergen_base |
mtgn_3303229_Li2Ge2F12 | Li2 Ge2 F12 | Li2 Ge2 F12 | P2_1/c | 14 | 0.005594 | 2025-11-29 08:59:48 | 1,064 | 1.093675 | 1.001991 | 1.117954 | 0.091684 | 0.115963 | 0.024278 | 0.115963 | -69.446271 | 0.233936 | 0.308037 | 0.321435 | -70.527473 | 0.056656 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4204020685237255, -0.0027795912864947, -0.0064882363222468], [-0.0007348877667599, 5.3185032335033835, -0.009425779506353], [0.0047605500339041, 0.0218293316331449, 7.587307765187772]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4204020685237255, -0.0027795912864946965, -0.006488236322246843], [-0.0007348877667599257, 5.3185032335033835, -0.009425779506352988], [0.004760550033904144, 0.021829331633144926, 7.587307765187772]], "pbc": [true, tr... | 0.287803 | 0.321435 | [
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-0.13286... | 6 | 6 | 0.065892 | 0.080503 | 0.064853 | 0.080135 | mattergen | mattergen_base |
mtgn_3689458_Ta1Ga1Pt6 | Ta1 Ga1 Pt6 | Ta1 Ga1 Pt6 | P4/mmm | 123 | 0.000872 | 2025-11-29 13:33:37 | 1,064 | 6.751175 | 6.750645 | 5.877169 | 0.00053 | 0.873476 | 0.874006 | 0.874006 | -56.291125 | 2.421067 | 2.419569 | 3.32074 | -56.0737 | 0.003023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.962287482731295, 0.0009181328433365, -0.0004957340912274], [-0.0009650533926375, 3.9621862313080967, -0.0005682326899826], [0.0008579035127334, 0.0013935204200164, 7.9919999619608335]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.962287482731295, 0.0009181328433365431, -0.000495734091227391], [-0.0009650533926374807, 3.9621862313080967, -0.0005682326899825917], [0.0008579035127333943, 0.0013935204200164247, 7.9919999619608335]], "pbc": [true, ... | 2.720459 | 3.32074 | [
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0.14255269971... | 6 | 6 | 2.018417 | 3.88145 | 2.01962 | 3.874162 | mattergen | mattergen_base |
mtgn_3602853_Ti6Al1Au1 | Ti6 Al1 Au1 | Ti6 Al1 Au1 | Pm-3 | 200 | 0.000377 | 2025-11-29 13:16:09 | 1,064 | 5.191562 | 5.185568 | 5.178776 | 0.005994 | 0.006792 | 0.012787 | 0.012787 | -56.010034 | 5.09547 | 5.10542 | 5.113718 | -56.769497 | 0.000974 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.116357433009941, 0.0012040526025116, -0.0015186813152836], [-0.0009635590365644, 5.116576380027786, -0.0019145869345935], [0.0005594708818175, 0.0012413087515764, 5.116322544642628]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.116357433009941, 0.0012040526025116488, -0.0015186813152836332], [-0.0009635590365643887, 5.116576380027786, -0.0019145869345935378], [0.0005594708818175105, 0.0012413087515763554, 5.116322544642628]], "pbc": [true, t... | 5.10487 | 5.113718 | [
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mtgn_671834_Mo1Ir6Rh1 | Mo1 Ir6 Rh1 | Mo1 Ir6 Rh1 | P4/mmm | 123 | 0.000288 | 2025-11-29 09:34:21 | 1,064 | 4.862326 | 4.862739 | 3.768321 | 0.000412 | 1.094418 | 1.094006 | 1.094418 | -72.475807 | 7.255261 | 7.254276 | 7.446579 | -72.579292 | 0.000972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.881146161533745, 0.0017998357676605, -0.0009184041515784], [-0.0017758540289579, 3.8811725208799084, -0.0018745578895507], [0.0017866595998728, 0.0035866200485503, 7.768330552551345]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.881146161533745, 0.0017998357676604854, -0.0009184041515784004], [-0.0017758540289579277, 3.8811725208799084, -0.0018745578895507297], [0.0017866595998727677, 0.0035866200485503152, 7.768330552551345]], "pbc": [true, ... | 7.318706 | 7.446579 | [
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0.03770126449... | 6 | 6 | 1.714831 | 1.524668 | 1.715993 | 1.52358 | mattergen | mattergen_base |
mtgn_4125342_Ti6NiPd | Ti6 Ni1 Pd1 | Ti6 Ni1 Pd1 | Pm-3 | 200 | 0.000687 | 2025-11-29 11:46:58 | 1,064 | 5.504311 | 5.505025 | 5.503629 | 0.000714 | 0.001396 | 0.000682 | 0.001396 | -59.458646 | 4.973856 | 4.975299 | 4.972719 | -60.439663 | 0.008254 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.997212169316076, -0.0037802378259758, 0.0033887571133752], [0.0035714748955368, 4.996879588968373, 0.0032183384941272], [-0.0020261212725303, -0.0026979725935533, 4.997643910607991]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.997212169316076, -0.0037802378259758156, 0.0033887571133752073], [0.0035714748955367843, 4.996879588968373, 0.0032183384941272255], [-0.0020261212725303183, -0.002697972593553266, 4.997643910607991]], "pbc": [true, tr... | 4.973958 | 4.975299 | [
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mtgn_673847_Hf6In1Pb1 | Hf6 In1 Pb1 | Hf6 In1 Pb1 | P4/mmm | 123 | 0.000057 | 2025-11-29 10:09:32 | 1,064 | 4.837455 | 4.83759 | 4.824957 | 0.000136 | 0.012634 | 0.012498 | 0.012634 | -66.243624 | 4.165414 | 4.164046 | 3.988647 | -66.746887 | 0.000899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.467353579232004, 0.005376182587348, -0.0018794509400875], [-0.005421038753013, 4.467264272123594, -0.0015475818238188], [0.0037234497162167, 0.0030555556730156, 8.914102843384411]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.467353579232004, 0.005376182587347982, -0.001879450940087511], [-0.005421038753013035, 4.467264272123594, -0.0015475818238188496], [0.0037234497162166734, 0.0030555556730156343, 8.914102843384411]], "pbc": [true, true... | 4.106036 | 4.165414 | [
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0.0008704... | 6 | 6 | 0.339493 | 3.14895 | 0.339602 | 3.149072 | mattergen | mattergen_base |
mtgn_771034_Nb6Zn1Pt1 | Nb6 Zn1 Pt1 | Nb6 Zn1 Pt1 | Pm-3 | 200 | 0.000864 | 2025-11-29 09:59:35 | 1,064 | 5.346975 | 5.346169 | 5.346507 | 0.000806 | 0.000338 | 0.000468 | 0.000806 | -70.249329 | 6.03573 | 6.036342 | 6.036119 | -69.623955 | 0.005743 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.194989254708849, 0.0010402897691511, -0.000679067260923], [-0.0004070867397137, 5.194983989029104, -0.0012443415350038], [0.0009509745049999, 0.0017382596507466, 5.194989650560618]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.194989254708849, 0.0010402897691510595, -0.0006790672609230265], [-0.00040708673971366817, 5.194983989029104, -0.0012443415350038378], [0.0009509745049998792, 0.0017382596507465647, 5.194989650560618]], "pbc": [true, ... | 6.036064 | 6.036342 | [
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0.022728909... | 6 | 6 | 0.763476 | 2.927939 | 0.764447 | 2.939663 | mattergen | mattergen_base |
mtgn_3657872_V6Cr1Pt1 | V6 Cr1 Pt1 | V6 Cr1 Pt1 | Pm-3 | 200 | 0.000529 | 2025-11-29 09:38:59 | 1,064 | 5.727547 | 5.728038 | 5.726928 | 0.000491 | 0.001111 | 0.00062 | 0.001111 | -71.179116 | 4.686587 | 4.68739 | 4.684047 | -72.151955 | 0.002908 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.771333836374647, -0.0017960153652039, -0.0005065298216825], [0.0021205405738992, 4.771156486208161, -0.0023229219088896], [0.0004984331145595, 0.001519090751265, 4.771946242556088]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.771333836374647, -0.0017960153652038624, -0.0005065298216825086], [0.002120540573899189, 4.771156486208161, -0.0023229219088895833], [0.0004984331145595336, 0.0015190907512649687, 4.771946242556088]], "pbc": [true, tr... | 4.686008 | 4.68739 | [
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-0.009861991... | 6 | 6 | 1.143712 | 4.214013 | 1.139912 | 4.219103 | mattergen | mattergen_base |
mtgn_4178555_HfMnF6 | Hf1 Mn1 F6 | Hf1 Mn1 F6 | P4/mmm | 123 | 0.007226 | 2025-11-29 12:25:13 | 1,064 | 1.478129 | 1.748568 | 1.747325 | 0.270439 | 0.001243 | 0.269196 | 0.270439 | -52.387426 | 0.008152 | 0.022161 | 0.02335 | -55.730759 | 0.009125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1030920966111175, 0.0025249636023716, -0.0010591696008916], [-0.0036677291899128, 5.922868383459407, 0.0002996517049976], [0.0005988864174105, -0.0006163780782285, 5.919759042359018]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1030920966111175, 0.0025249636023715804, -0.001059169600891569], [-0.0036677291899128474, 5.922868383459407, 0.00029965170499755166], [0.0005988864174104679, -0.0006163780782284944, 5.919759042359018]], "pbc": [true, ... | 0.017888 | 0.02335 | [
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-0.089... | 0 | 0 | 0.403166 | 0.600058 | 0.396261 | 0.536965 | mattergen | mattergen_base |
mtgn_1393001_Li2Ir2Cl12 | Li2 Ir2 Cl12 | Li2 Ir2 Cl12 | P-1 | 2 | 0.000737 | 2025-11-29 11:26:23 | 1,064 | 1.77288 | 1.814146 | 2.046298 | 0.041266 | 0.232152 | 0.273418 | 0.273418 | -54.687177 | 0.494168 | 0.496211 | 0.594 | -54.862251 | 0.004288 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.266823507431146, 4.46823267507e-05, 0.5087373821829865], [3.0598983271746403, 5.37330796478588, 1.0614730330116025], [-0.0082948985120547, 0.0272447415909392, 12.108016488895748]], "pbc": [true, true, true], "a": 6.28... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.266823507431146, 4.468232675074094e-05, 0.5087373821829865], [3.0598983271746403, 5.37330796478588, 1.0614730330116025], [-0.008294898512054656, 0.0272447415909392, 12.108016488895748]], "pbc": [true, true, true], "a"... | 0.528126 | 0.594 | [
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0.02114508... | 6 | 6 | 0.460397 | 0.043769 | 0.457444 | 0.04343 | mattergen | mattergen_base |
mtgn_4170586_InPdAu6 | In2 Pd2 Au12 | In4 Pd4 Au24 | Cmcm | 63 | 0.000987 | 2025-11-29 13:11:03 | 1,064 | 4.082333 | 3.413148 | 2.136499 | 0.669185 | 1.276649 | 1.945834 | 1.945834 | -56.17679 | 6.00496 | 5.908958 | 5.596725 | -57.026897 | 0.004017 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.91518686267847, -0.0323512876348791, 0.0005789799768246], [-3.0703882221284524, 5.0555667706480385, -0.0010323402102814], [-0.0007499354575927, 0.0012781120284879, 9.781002506072975]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.91518686267847, -0.03235128763487909, 0.0005789799768245905], [-3.0703882221284524, 5.0555667706480385, -0.0010323402102813506], [-0.0007499354575926988, 0.0012781120284879163, 9.781002506072975]], "pbc": [true, true,... | 5.836881 | 6.00496 | [
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0.0493044218674841... | 6 | 6 | 0.520678 | 0.938974 | 0.520665 | 0.939252 | mattergen | mattergen_base |
mtgn_3240560_Ti6Sb1Au1 | Ti6 Sb1 Au1 | Ti6 Sb1 Au1 | Pm-3 | 200 | -0.000186 | 2025-11-29 12:52:49 | 1,064 | 5.115762 | 5.116443 | 5.115697 | 0.000681 | 0.000747 | 0.000066 | 0.000747 | -57.02849 | 5.38732 | 5.385675 | 5.388465 | -57.667515 | 0.001966 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.167919663166432, 3.85326161217e-05, 0.0015403394744184], [-0.0012696132921168, 5.167487584851118, -0.0005741165939371], [-0.0007206901229342, -7.63569241459e-05, 5.167923376070229]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.167919663166432, 3.853261612169002e-05, 0.0015403394744184253], [-0.0012696132921167932, 5.167487584851118, -0.0005741165939370565], [-0.0007206901229341932, -7.635692414592343e-05, 5.167923376070229]], "pbc": [true, ... | 5.387153 | 5.388465 | [
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-0.0692468... | 6 | 6 | 0.315828 | 2.553913 | 0.315184 | 2.551471 | mattergen | mattergen_base |
mtgn_4048896_TiMnPt6 | Ti1 Mn1 Pt6 | Ti1 Mn1 Pt6 | P4/mmm | 123 | 0.000272 | 2025-11-29 12:10:26 | 1,064 | 6.394185 | 6.394196 | 7.04518 | 0.000011 | 0.650983 | 0.650994 | 0.650994 | -56.234887 | 4.237866 | 4.237882 | 4.873403 | -58.341099 | 0.010229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.94674689054913, 0.0039720004249901, -0.0031778295622714], [-0.0034591894726377, 3.9467440515493277, -0.0031720527975498], [0.0073152025072229, 0.0072737199613224, 7.887988578227125]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.94674689054913, 0.003972000424990103, -0.0031778295622714417], [-0.0034591894726376704, 3.9467440515493277, -0.00317205279754978], [0.007315202507222894, 0.007273719961322429, 7.887988578227125]], "pbc": [true, true, ... | 4.449717 | 4.873403 | [
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0.09752950524... | 6 | 6 | 2.537277 | 4.780968 | 2.499753 | 4.819433 | mattergen | mattergen_base |
mtgn_4172936_GaPt6W | Ga1 Pt6 W1 | Ga1 Pt6 W1 | P4/mmm | 123 | 0.000003 | 2025-11-29 13:58:06 | 1,064 | 5.603375 | 5.602677 | 4.051215 | 0.000698 | 1.551462 | 1.55216 | 1.55216 | -55.103728 | 3.268227 | 3.270258 | 3.689437 | -55.294533 | 0.002549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.940161685179119, -0.0039586661664084, 0.00318543680987], [0.004020333736943, 3.94008083293079, 0.0032217095711817], [-0.0069011172174746, -0.0064616175775329, 7.9909333695439075]], "pbc": [true, true, true], "a": 3.94... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.940161685179119, -0.00395866616640838, 0.0031854368098699817], [0.004020333736943026, 3.94008083293079, 0.003221709571181679], [-0.0069011172174745766, -0.006461617577532854, 7.9909333695439075]], "pbc": [true, true, ... | 3.409307 | 3.689437 | [
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0.1808248972199... | 6 | 6 | 1.981864 | 3.618531 | 1.980755 | 3.615856 | mattergen | mattergen_base |
mtgn_3155559_Al2Sb2Cl12 | Al2 Sb2 Cl12 | Al2 Sb2 Cl12 | P-1 | 2 | 0.000374 | 2025-11-29 10:59:17 | 1,064 | 1.794635 | 1.813041 | 1.865914 | 0.018406 | 0.052873 | 0.071279 | 0.071279 | -56.862133 | 0.003789 | 0.004137 | 0.005842 | -56.788425 | 0.039229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.046980935206927, 0.0801023817495495, 1.8563557144836174], [-0.6715291471060207, 7.517017409170458, 2.3276865163014215], [0.0731560764227265, 0.1320285924580789, 11.158352831864816]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.046980935206927, 0.08010238174954949, 1.8563557144836174], [-0.6715291471060207, 7.517017409170458, 2.3276865163014215], [0.0731560764227265, 0.13202859245807885, 11.158352831864816]], "pbc": [true, true, true], "a": ... | 0.004589 | 0.005842 | [
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-0.039... | 6 | 6 | 0.051987 | -0.055821 | 0.052588 | -0.055573 | mattergen | mattergen_base |
mtgn_4105162_Ti6TlW | Ti6 Tl1 W1 | Ti6 Tl1 W1 | Pm-3 | 200 | -0.001108 | 2025-11-29 11:18:52 | 1,064 | 3.92185 | 3.921773 | 3.921731 | 0.000077 | 0.000041 | 0.000119 | 0.000119 | -61.463654 | 4.507783 | 4.507183 | 4.508124 | -62.733856 | 0.00403 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.185833220978945, 0.0024836825626884, -0.0094198582763822], [-0.0023237078894187, 5.185988471421182, -0.0030095415849868], [0.0085934057924209, 0.0039224984037904, 5.185950125996975]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.185833220978945, 0.002483682562688367, -0.009419858276382236], [-0.0023237078894187114, 5.185988471421182, -0.003009541584986841], [0.008593405792420891, 0.003922498403790396, 5.185950125996975]], "pbc": [true, true, ... | 4.507697 | 4.508124 | [
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-0.08799... | 6 | 6 | 0.308481 | 2.628023 | 0.308086 | 2.643047 | mattergen | mattergen_base |
mtgn_767603_Na2Sb2Cl12 | Na2 Sb2 Cl12 | Na2 Sb2 Cl12 | P4_2nm | 102 | 0.001361 | 2025-11-29 13:49:53 | 1,064 | 1.861623 | 1.861865 | 1.887709 | 0.000242 | 0.025844 | 0.026086 | 0.026086 | -48.352209 | 0.006365 | 0.006365 | 0.006622 | -48.380299 | 0.004249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.478413083875784, -0.0003910903748701, -0.0002173122974095], [0.0096255606892333, 6.484282264517745, -0.0050882880563714], [-0.0018334055358682, 0.0018236278426479, 11.638163327564113]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.478413083875784, -0.00039109037487008606, -0.0002173122974094661], [0.009625560689233325, 6.484282264517745, -0.005088288056371385], [-0.0018334055358681912, 0.0018236278426479189, 11.638163327564113]], "pbc": [true, ... | 0.006451 | 0.006622 | [
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mtgn_1356236_V6Ga1Rh1 | V6 Ga1 Rh1 | V6 Ga1 Rh1 | Pm-3 | 200 | -0.000006 | 2025-11-29 10:00:30 | 1,064 | 5.659386 | 5.656636 | 5.65371 | 0.00275 | 0.002926 | 0.005676 | 0.005676 | -65.898119 | 5.552616 | 5.554839 | 5.559491 | -67.016571 | 0.007025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.788527153360831, 0.0006015651194556, 0.0001695722752077], [-0.0013558827527033, 4.788631744433824, -0.0016996331976195], [-0.0004986824959262, 0.0001411247401256, 4.788485357226852]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.788527153360831, 0.0006015651194555898, 0.00016957227520774504], [-0.0013558827527032722, 4.788631744433824, -0.0016996331976194968], [-0.0004986824959261974, 0.0001411247401256495, 4.788485357226852]], "pbc": [true, ... | 5.555649 | 5.559491 | [
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0.0004650946... | 6 | 6 | 0.664432 | 3.533968 | 0.665333 | 3.533039 | mattergen | mattergen_base |
mtgn_3531816_Ti6H1O1 | Ti6 H1 O1 | Ti6 H1 O1 | P312 | 149 | 0.000092 | 2025-11-29 11:20:04 | 1,064 | 4.343485 | 4.892226 | 4.891 | 0.548741 | 0.001226 | 0.547515 | 0.548741 | -61.022964 | 3.527997 | 3.419865 | 3.419485 | -61.990108 | 0.004288 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.751678079745001, 0.0027366841188913, -0.0009179431972099], [-0.0028922343417364, 4.448128010236802, -2.5702106904537114], [-5.60372515638e-05, 0.0051516481443899, 5.139491644994928]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.751678079745001, 0.0027366841188913487, -0.0009179431972098991], [-0.002892234341736413, 4.448128010236802, -2.5702106904537114], [-5.603725156376336e-05, 0.005151648144389906, 5.139491644994928]], "pbc": [true, true,... | 3.455782 | 3.527997 | [
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mtgn_814941_Y1B1F6 | Y1 B1 F6 | Y1 B1 F6 | P1 | 1 | null | 2025-11-29 13:59:12 | 1,064 | 1.455747 | 1.465265 | 1.436941 | 0.009517 | 0.028323 | 0.018806 | 0.028323 | -51.790864 | 0.000515 | 0.000546 | 0.000452 | -52.153267 | 0.005378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8826229457259815, 0.0182711780215959, -2.064397904255933], [-0.8898208690288614, 4.136896196304521, -0.657383393700346], [0.0125009799260934, -0.0015143038549409, 7.095299943588449]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8826229457259815, 0.018271178021595887, -2.064397904255933], [-0.8898208690288614, 4.136896196304521, -0.657383393700346], [0.012500979926093421, -0.0015143038549408647, 7.095299943588449]], "pbc": [true, true, true],... | 0.000505 | 0.000546 | [
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mtgn_2881936_Mn1Re1F6 | Mn1 Re1 F6 | Mn4 Re4 F24 | Fm-3m | 225 | 0.00206 | 2025-11-29 14:59:20 | 1,064 | 0.319021 | 0.318993 | 0.319007 | 0.000028 | 0.000013 | 0.000015 | 0.000028 | -45.000433 | 1.987328 | 1.98672 | 1.984128 | -49.391644 | 0.025875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.06141478926075, 0.0019544750983484, 2.929309183277155], [1.6860950528571337, 4.776876488715431, 2.9233740959228087], [-0.0048812118167278, 0.0033338768717698, 5.84883425480467]], "pbc": [true, true, true], "a": 5.8479... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.06141478926075, 0.001954475098348366, 2.929309183277155], [1.6860950528571337, 4.776876488715431, 2.9233740959228087], [-0.004881211816727776, 0.003333876871769777, 5.84883425480467]], "pbc": [true, true, true], "a": ... | 1.986059 | 1.987328 | [
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mtgn_3401233_Sr1Ta1F6 | Sr1 Ta1 F6 | Sr4 Ta4 F24 | Fm-3m | 225 | 0.011056 | 2025-11-29 14:04:54 | 1,064 | 1.386094 | 1.386023 | 1.385771 | 0.000071 | 0.000251 | 0.000323 | 0.000323 | -51.043844 | 0.012517 | 0.01259 | 0.012737 | -51.852322 | 0.000162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.430698282401985, -0.0030695555598955, 3.1520106689914007], [1.8157329356955643, 5.122952578687988, 3.150114674512124], [-0.0047601701736325, 0.0002816095023827, 6.280116585271141]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.430698282401985, -0.003069555559895507, 3.1520106689914007], [1.8157329356955643, 5.122952578687988, 3.150114674512124], [-0.0047601701736325, 0.00028160950238265766, 6.280116585271141]], "pbc": [true, true, true], "a... | 0.012615 | 0.012737 | [
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mtgn_3373649_Li2Re2Cl12 | Li2 Re2 Cl12 | Li2 Re2 Cl12 | C2 | 5 | 0.000154 | 2025-11-29 09:45:54 | 1,064 | 1.766739 | 2.213818 | 2.062196 | 0.447079 | 0.151621 | 0.295458 | 0.447079 | -64.269856 | 0.133664 | 0.051856 | 0.06367 | -64.960251 | 0.003999 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.400393361620992, -0.0109246082855387, 0.0045100966279551], [-2.034881113193944, 6.248074180886787, 0.0058155182064284], [-0.0012335315858782, -0.0004666869049142, 11.092943656694693]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.400393361620992, -0.010924608285538658, 0.004510096627955072], [-2.034881113193944, 6.248074180886787, 0.005815518206428441], [-0.0012335315858781615, -0.00046668690491419735, 11.092943656694693]], "pbc": [true, true,... | 0.083063 | 0.133664 | [
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mtgn_3566747_Zn1C1N6 | Zn1 C1 N6 | Zn2 C2 N12 | C2/m | 12 | 0.011665 | 2025-11-29 11:55:11 | 1,064 | 1.414073 | 1.861552 | 1.499268 | 0.447479 | 0.362284 | 0.085195 | 0.447479 | -59.663931 | 0.001238 | 0.008702 | 0.001901 | -59.981426 | 0.017486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1119755463140053, -0.0057567790709142, -0.5678392560002138], [-0.2664294954293885, 4.893831971413531, -1.5104474487686157], [0.6116704454965842, 1.078957345770477, 12.36026654277338]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1119755463140053, -0.0057567790709142025, -0.5678392560002138], [-0.2664294954293885, 4.893831971413531, -1.5104474487686157], [0.6116704454965842, 1.078957345770477, 12.36026654277338]], "pbc": [true, true, true], "a... | 0.003947 | 0.008702 | [
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0.033176824... | 6 | 6 | 0.450271 | -0.061532 | 0.450428 | -0.063482 | mattergen | mattergen_base |
mtgn_874677_Ti1Mo1Rh6 | Ti1 Mo1 Rh6 | Ti1 Mo1 Rh6 | P4/mmm | 123 | 0.004094 | 2025-11-29 10:11:26 | 1,064 | 7.615432 | 7.614792 | 7.545856 | 0.00064 | 0.068937 | 0.069577 | 0.069577 | -65.742827 | 5.242329 | 5.242953 | 5.016197 | -66.218765 | 0.003951 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8634753931851837, -0.0021741652227783, 0.001384743094166], [0.0021965229720653, 3.8634714062730136, -0.0006692595177086], [-0.0029592139406749, 0.001260988770966, 7.734955995636887]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8634753931851837, -0.0021741652227783314, 0.0013847430941659633], [0.0021965229720652835, 3.8634714062730136, -0.0006692595177086318], [-0.002959213940674901, 0.001260988770966002, 7.734955995636887]], "pbc": [true, t... | 5.16716 | 5.242953 | [
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0.1163828950310... | 6 | 6 | 0.920668 | 1.131559 | 0.920069 | 1.131218 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_3419983_K2Se2F12 | K2 Se2 F12 | K3 Se3 F18 | R-3m | 166 | 0.001753 | 2025-11-29 09:59:22 | 1,064 | 1.624164 | 1.622747 | 1.629388 | 0.001417 | 0.006642 | 0.005225 | 0.006642 | -61.893883 | 0.002678 | 0.002711 | 0.002547 | -63.159233 | 0.001672 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.30497996638529, 0.0058170525616645, 2.229827867472317], [1.5839695045991662, 6.098356774893436, 2.2477064997607674], [0.0106876843828367, 0.0014622958815809, 6.691273218348858]], "pbc": [true, true, true], "a": 6.6876... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.30497996638529, 0.005817052561664456, 2.229827867472317], [1.5839695045991662, 6.098356774893436, 2.2477064997607674], [0.01068768438283665, 0.0014622958815808569, 6.691273218348858]], "pbc": [true, true, true], "a": ... | 0.002646 | 0.002711 | [
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mtgn_3366152_Ti6Bi1Sb1 | Ti6 Bi1 Sb1 | Ti6 Bi1 Sb1 | Pm-3 | 200 | 0.000285 | 2025-11-29 12:58:32 | 1,064 | 4.265366 | 4.266669 | 4.269602 | 0.001303 | 0.002933 | 0.004236 | 0.004236 | -56.617105 | 2.839639 | 2.842581 | 2.844609 | -57.429661 | 0.00017 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.261799449694328, -0.0013136295077418, -0.0013644251998619], [-0.0016588977565657, 5.260221255041275, -0.0024827622138731], [-0.0015375990350243, -0.0018750552374791, 5.259616259657635]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.261799449694328, -0.0013136295077418327, -0.0013644251998618793], [-0.0016588977565657095, 5.260221255041275, -0.002482762213873134], [-0.001537599035024288, -0.0018750552374790597, 5.259616259657635]], "pbc": [true, ... | 2.842276 | 2.844609 | [
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mtgn_3295538_Ag2Ir2F12 | Ag2 Ir2 F12 | Ag3 Ir3 F18 | R-3 | 148 | -0.000059 | 2025-11-29 09:05:04 | 1,064 | 1.51451 | 1.5738 | 1.558612 | 0.05929 | 0.015188 | 0.044102 | 0.05929 | -67.108168 | 0.385669 | 0.313604 | 0.313644 | -68.778267 | 0.007472 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.70166213696198, -0.0221867052925672, -1.5515635379642176], [-2.5756017443570576, 4.79095253816654, -0.0099913525782364], [-0.0009220451650725, -0.0115780139664413, 9.447676925381685]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.70166213696198, -0.02218670529256724, -1.5515635379642176], [-2.5756017443570576, 4.79095253816654, -0.009991352578236435], [-0.0009220451650725273, -0.01157801396644127, 9.447676925381685]], "pbc": [true, true, true]... | 0.337639 | 0.385669 | [
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-0.07... | 6 | 6 | 0.294378 | 0.119472 | 0.293366 | 0.124693 | mattergen | mattergen_base |
mtgn_1359244_Cu1Mo1Rh6 | Cu1 Mo1 Rh6 | Cu1 Mo1 Rh6 | P4/mmm | 123 | 0.000789 | 2025-11-29 11:59:46 | 1,064 | 5.52537 | 5.52463 | 5.452091 | 0.000739 | 0.07254 | 0.073279 | 0.073279 | -59.146792 | 5.888031 | 5.887235 | 4.478906 | -59.85228 | 0.006949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.848487314905987, 0.0003620420684649, 0.0004343621077203], [-0.0003639963851172, 3.84880504797403, -0.0005384193085424], [-0.0007117288676305, 0.0007476584006758, 7.657423267352798]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.848487314905987, 0.00036204206846494864, 0.0004343621077202576], [-0.00036399638511722923, 3.84880504797403, -0.0005384193085423816], [-0.0007117288676305252, 0.0007476584006758037, 7.657423267352798]], "pbc": [true, ... | 5.418057 | 5.888031 | [
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0.147506924... | 6 | 6 | 0.980922 | 1.788169 | 0.974556 | 1.75846 | mattergen | mattergen_base |
mtgn_3052069_Mn1Re1Ir6 | Mn1 Re1 Ir6 | Mn1 Re1 Ir6 | P4/mmm | 123 | 0.000249 | 2025-11-29 09:23:53 | 1,064 | 3.110455 | 3.110256 | 3.325675 | 0.000199 | 0.215419 | 0.215219 | 0.215419 | -75.140538 | 7.909035 | 7.909879 | 6.629843 | -75.791573 | 0.006772 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.866246553821572, 0.0059854718590134, -0.0023288589921217], [-0.005681080826317, 3.8665099257306084, -0.0038042469625254], [0.0047528452196919, 0.0076731515030071, 7.690841493142463]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.866246553821572, 0.005985471859013449, -0.002328858992121744], [-0.005681080826316988, 3.8665099257306084, -0.003804246962525425], [0.004752845219691908, 0.007673151503007089, 7.690841493142463]], "pbc": [true, true, ... | 7.482919 | 7.909879 | [
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mtgn_3551316_Ta1Zn1Pt6 | Ta1 Zn1 Pt6 | Ta1 Zn1 Pt6 | P4/mmm | 123 | 0.001275 | 2025-11-29 14:42:54 | 1,064 | 6.073058 | 6.071171 | 5.176607 | 0.001887 | 0.894565 | 0.896452 | 0.896452 | -54.286295 | 3.3405 | 3.341604 | 3.866297 | -54.014587 | 0.002697 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9625722722463848, 0.0001182824333138, -0.0007504408222504], [-0.0001012709706326, 3.9626612345690297, 0.0004662358247673], [0.0012724588601932, -0.0007409995732391, 7.9432001532999585]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9625722722463848, 0.00011828243331383845, -0.0007504408222503852], [-0.00010127097063259829, 3.9626612345690297, 0.00046623582476727375], [0.0012724588601931586, -0.0007409995732390881, 7.9432001532999585]], "pbc": [t... | 3.516134 | 3.866297 | [
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0.15489964... | [
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0.154657... | 6 | 6 | 2.012074 | 4.044458 | 2.01611 | 4.036218 | mattergen | mattergen_base |
mtgn_3314617_Zn1Rh6W1 | Zn1 Rh6 W1 | Zn1 Rh6 W1 | P4/mmm | 123 | 0.000002 | 2025-11-29 11:53:06 | 1,064 | 6.33122 | 6.333037 | 4.374983 | 0.001817 | 1.958054 | 1.956238 | 1.958054 | -59.591489 | 4.574774 | 4.573572 | 4.701859 | -60.176819 | 0.007006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8586872273258406, 0.0003828004880625, 0.0003223918442435], [-0.0003773217494048, 3.8588284341565253, -4.8636753398e-06], [-0.0009322050002471, 5.2829423515e-06, 7.739210795532941]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8586872273258406, 0.00038280048806253216, 0.0003223918442434563], [-0.0003773217494048087, 3.8588284341565253, -4.8636753398224335e-06], [-0.0009322050002470795, 5.28294235149744e-06, 7.739210795532941]], "pbc": [true... | 4.616735 | 4.701859 | [
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0.153914257413812... | 6 | 6 | 0.930985 | 1.008631 | 0.926917 | 1.000153 | mattergen | mattergen_base |
mtgn_3073995_Sn2Au2F12 | Sn2 Au2 F12 | Sn1 Au1 F6 | P4/mmm | 123 | 0.001198 | 2025-11-29 09:40:18 | 1,064 | 1.711003 | 1.628251 | 1.672327 | 0.082752 | 0.044077 | 0.038676 | 0.082752 | -64.575776 | 0.027031 | 0.033164 | 0.029629 | -65.737488 | 0.000666 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.015022077691002, 0.07972777640263, -2.3814915082140327], [-3.4400248525077126, 5.999255590117002, -2.6594276291048757], [0.0461808254302435, -0.0638406622858238, 7.397667984674515]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.015022077691002, 0.07972777640262997, -2.3814915082140327], [-3.4400248525077126, 5.999255590117002, -2.6594276291048757], [0.04618082543024352, -0.06384066228582379, 7.397667984674515]], "pbc": [true, true, true], "a... | 0.029942 | 0.033164 | [
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-0.1409... | 6 | 6 | 0.084135 | 0.116632 | 0.084082 | 0.115371 | mattergen | mattergen_base |
mtgn_3699643_Ti1Mo1F6 | Ti1 Mo1 F6 | Ti4 Mo4 F24 | Fm-3m | 225 | 0.017179 | 2025-11-29 13:40:36 | 1,064 | 0.500933 | 0.500906 | 0.500701 | 0.000027 | 0.000205 | 0.000232 | 0.000232 | -50.487178 | 2.372474 | 2.3727 | 2.373774 | -49.993603 | 0.010931 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.981247398824349, 0.0022307605379429, -2.8722806537340158], [-3.3219438020158716, 4.69162191856466, -0.0044938048292611], [-0.0032748572820725, 0.0032682099869481, 5.7509662589703066]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.981247398824349, 0.0022307605379428604, -2.8722806537340158], [-3.3219438020158716, 4.69162191856466, -0.004493804829261062], [-0.00327485728207251, 0.003268209986948123, 5.7509662589703066]], "pbc": [true, true, true... | 2.372983 | 2.373774 | [
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-0.0876... | 0 | 0 | 0.263818 | 0.300917 | 0.276159 | 0.271448 | mattergen | mattergen_base |
mtgn_3448780_Nb6Al1Pt1 | Nb6 Al1 Pt1 | Nb6 Al1 Pt1 | Pm-3 | 200 | 0.000003 | 2025-11-29 09:26:10 | 1,064 | 6.10888 | 6.109478 | 6.108958 | 0.000597 | 0.000519 | 0.000078 | 0.000597 | -73.662053 | 5.493543 | 5.489856 | 5.490462 | -72.873146 | 0.002936 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.204771147485574, 0.0012177330270987, -0.0003668967005694], [-0.0012568131281078, 5.205111814634697, -0.0071787873240256], [0.0023644719551051, 0.0039216123966418, 5.2050729544989816]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.204771147485574, 0.0012177330270987292, -0.0003668967005693513], [-0.0012568131281077695, 5.205111814634697, -0.0071787873240256], [0.0023644719551051117, 0.003921612396641805, 5.2050729544989816]], "pbc": [true, true... | 5.491287 | 5.493543 | [
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0.0428371513023... | [
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0.042643861... | 6 | 6 | 0.771419 | 2.960002 | 0.771843 | 2.966542 | mattergen | mattergen_base |
mtgn_3497802_V1Ni6Mo1 | V1 Ni6 Mo1 | V2 Ni12 Mo2 | I4mm | 107 | 0.001952 | 2025-11-29 13:55:13 | 1,064 | 7.345749 | 7.35308 | 7.054858 | 0.007331 | 0.298222 | 0.290891 | 0.298222 | -53.473465 | 4.427418 | 4.432741 | 3.873735 | -55.731472 | 0.012628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.474198311078772, -0.0012475491737287, -0.8325920430551034], [-0.1980952559123156, 3.468597217735257, -0.8318008935465068], [0.0026334036229777, 0.00092465632617, 7.675818358868475]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.474198311078772, -0.0012475491737286607, -0.8325920430551034], [-0.19809525591231564, 3.468597217735257, -0.8318008935465068], [0.0026334036229776823, 0.0009246563261699655, 7.675818358868475]], "pbc": [true, true, tr... | 4.244631 | 4.432741 | [
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0.084... | [
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0.08487... | 6 | 6 | 1.52089 | 1.693519 | 1.501636 | 1.648873 | mattergen | mattergen_base |
mtgn_3497117_Ti6In1Sn1 | Ti6 In1 Sn1 | Ti6 In1 Sn1 | Pm-3 | 200 | 0.000829 | 2025-11-29 13:45:51 | 1,064 | 3.920499 | 3.912766 | 3.917385 | 0.007732 | 0.004619 | 0.003113 | 0.007732 | -54.557261 | 3.952418 | 3.945648 | 3.950798 | -55.757744 | 0.000773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.258168142311287, -0.0041718285365744, 0.0028184149329674], [0.0012489204445817, 5.261180034187822, -0.0010148758481809], [-0.0022465584144073, 0.0013140320125386, 5.259487686780003]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.258168142311287, -0.004171828536574414, 0.0028184149329673874], [0.0012489204445817054, 5.261180034187822, -0.0010148758481809497], [-0.002246558414407286, 0.0013140320125385847, 5.259487686780003]], "pbc": [true, tru... | 3.949622 | 3.952418 | [
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-0.109... | 6 | 6 | 0.332397 | 2.09646 | 0.332522 | 2.097024 | mattergen | mattergen_base |
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