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mtgn_2874317_Ge2Bi1O6 | Ge2 Bi1 O6 | Ge2 Bi1 O6 | P-31m | 162 | 0.002477 | 2025-12-14 13:44:53 | 1,064 | 2.542134 | 2.542823 | 2.644495 | 0.000689 | 0.101672 | 0.102361 | 0.102361 | -55.201962 | 0.601286 | 0.601123 | 0.472075 | -55.576935 | 0.005581 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.064290568622479, -0.0050130780157846, 0.0066560073145635], [-2.5274069424116226, 4.388427275936444, 0.0043618975940971], [-0.0055420037210334, -0.0082703097335287, 4.766005624073707]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.042095689657518, -0.005097301279440248, 0.007884429558385893], [-2.516419317586071, 4.370727686331304, 0.003981465988346221], [-0.004443302729084544, -0.008080789998824691, 4.821332815284974]], "pbc": [true, true, tru... | 0.558161 | 0.601286 | [
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-0.03660... | 0 | 0 | 0.145267 | 0.197653 | 0.144413 | 0.188575 | mattergen | mattergen_base |
mtgn_2940034_Sr1Cu1Si1S4 | Sr1 Cu1 Si1 S4 | Sr2 Cu2 Si2 S8 | I-4 | 82 | 0.00456 | 2025-12-14 15:18:51 | 1,064 | 2.291657 | 2.271222 | 2.271613 | 0.020435 | 0.000391 | 0.020045 | 0.020435 | -34.051665 | 0.972004 | 0.868475 | 0.869669 | -34.473461 | 0.012165 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.36402524811683, 0.0063500263748567, -2.4130064698864304], [-3.126454079177859, 4.873622247207021, -1.0352891714749686], [-0.0093395167874466, -0.0108500064081429, 5.88213484669576]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.410463914922511, -0.015542707643728419, -2.4497610689203104], [-3.158909691679783, 4.927661879370713, -1.0186321552279627], [-0.023864192753251676, 0.012072462901046884, 5.939602328456288]], "pbc": [true, true, true],... | 0.903383 | 0.972004 | [
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0.0301... | 6 | 6 | 0.040151 | 0.05528 | 0.038531 | 0.05699 | mattergen | mattergen_base |
mtgn_3395876_Li6Ge1Pd2 | Li6 Ge1 Pd2 | Li12 Ge2 Pd4 | C2/m | 12 | -0.00006 | 2025-12-14 13:47:20 | 1,064 | 4.368038 | 5.336548 | 3.803949 | 0.96851 | 1.532599 | 0.564089 | 1.532599 | -29.949217 | 2.255029 | 4.616908 | 4.735158 | -30.016287 | 0.011285 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9896032561692905, -0.0046379072336572, -1.3475274629938239], [-1.9951085904788222, 4.462508539844315, 0.6837344617201845], [0.0400772549181889, -0.0758071726509274, 6.680274197154411]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.113263444440846, -0.0006442437489231256, -1.3917190697724966], [-2.036373855465505, 4.585066364981733, 0.7533469152736904], [0.010099619254358646, -0.007054222118101987, 6.80702015348384]], "pbc": [true, true, true], ... | 3.869032 | 4.735158 | [
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-0.03... | 6 | 6 | 0.143165 | 1.459237 | 0.108046 | 1.397329 | mattergen | mattergen_base |
mtgn_604709_Mg1Sb2S4 | null | null | null | null | -0.000596 | 2025-12-14 14:10:51 | null | null | null | null | null | null | null | null | null | null | null | null | -30.40786 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.751916688882003, -0.00013291497024420684, 0.8390568370159309], [1.2051403665395197, 5.641891826313934, 3.4168496747070116], [-0.008960443205737662, -0.05132668652128098, 8.845040397749392]], "pbc": [true, true, true],... | null | null | [
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0.02384... | null | 6 | null | 0.5967 | 0.06428 | null | null | mattergen | mattergen_base |
mtgn_3468440_Ca1Mn2O6 | Ca1 Mn2 O6 | Ca1 Mn2 O6 | P-31m | 162 | null | 2025-12-14 14:08:29 | 1,064 | 2.562238 | 2.600829 | 2.601756 | 0.038591 | 0.000926 | 0.039518 | 0.039518 | -65.897975 | 0.41251 | 0.573509 | 0.57344 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.025767582522714, -0.0004166491458777, -0.0008427561125986], [-0.0002714290359794, 4.253131480713901, -2.4567628199146663], [6.73206303541e-05, 0.0015006795316182, 4.911647353757882]], "pbc": [true, true, true], "a": 5... | null | 0.51982 | 0.573509 | null | [
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mtgn_1366013_Ca4P1Cl4 | Ca4 P1 Cl4 | Ca8 P2 Cl8 | C2/m | 12 | 0.001148 | 2025-12-14 15:36:11 | 1,064 | 2.09864 | 1.911675 | 2.437028 | 0.186966 | 0.525353 | 0.338387 | 0.525353 | -37.559714 | 0.098445 | 0.221586 | 0.499604 | -38.353283 | 0.028548 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9555571604527695, -0.0024728674116279, 0.9260048204605908], [1.676719005910742, 6.526629916554813, 1.7479552403224345], [0.0010312636874647, 0.0801960028386096, 8.93332885891496]], "pbc": [true, true, true], "a": 4.06... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.049723945041678, -0.0010672046295266589, 0.9466870404694518], [1.731841524327384, 6.724626687930988, 1.732467618847292], [0.015091850566842103, 0.01982562447807044, 9.07266635157902]], "pbc": [true, true, true], "a": ... | 0.273212 | 0.499604 | [
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0.009... | 6 | 6 | 0.061604 | 0.037635 | 0.038122 | 0.047852 | mattergen | mattergen_base |
mtgn_779159_Li1Rh1Pb1F6 | Li1 Rh1 Pb1 F6 | Li1 Rh1 Pb1 F6 | P312 | 149 | 0.00003 | 2025-12-14 16:25:01 | 1,064 | 1.942052 | 1.884403 | 1.884296 | 0.05765 | 0.000106 | 0.057756 | 0.057756 | -43.238172 | 0.01295 | 0.008544 | 0.008518 | -43.592331 | 0.009528 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.291944922564011, 0.0001601208393464, 0.0093977464306253], [0.0126570137629594, 4.965479916216497, -1.7946532616848454], [-0.0061283760894016, -0.9134694750408628, 5.204320179152649]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3723804244268205, 0.006568884790664132, 0.012005446983073237], [0.018034873327762487, 5.053941578659927, -1.8232474949614603], [-0.004928486413947351, -0.9248806524031079, 5.300720288188139]], "pbc": [true, true, true... | 0.010004 | 0.01295 | [
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-0.0... | 6 | 6 | 0.125897 | 0.033231 | 0.127764 | 0.039335 | mattergen | mattergen_base |
mtgn_1363807_Rb2Y1Mn2S4 | Rb2 Y1 Mn2 S4 | Rb4 Y2 Mn4 S8 | C2/m | 12 | 0.006149 | 2025-12-14 15:33:27 | 1,064 | 2.385041 | 2.456047 | 2.366491 | 0.071006 | 0.089556 | 0.01855 | 0.089556 | -53.485847 | 0.557244 | 0.504347 | 0.079252 | -53.796036 | 0.010957 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.034057301157387, 0.000333820934678, 0.0018643197248911], [-2.0208726189976645, 7.0113641924803005, -2.410118217369675], [0.0045468261093005, 0.0022936966793676, 7.825637742802259]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.057483124484927, 0.0009412104011142053, 6.951490165380092e-05], [-2.0305011929136696, 7.150153387609849, -2.407549745108096], [0.0010435092506179346, 0.056442759819195935, 7.977157233674247]], "pbc": [true, true, true... | 0.380281 | 0.557244 | [
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0.04067... | 6 | 6 | 0.310524 | 0.161307 | 0.382371 | 0.162079 | mattergen | mattergen_base |
mtgn_3639985_Ti1Tl2Cu2Te4 | Ti1 Tl2 Cu2 Te4 | Ti2 Tl4 Cu4 Te8 | C222 | 21 | -0.00286 | 2025-12-14 15:50:34 | 1,064 | 4.229019 | 4.155586 | 4.335577 | 0.073434 | 0.179991 | 0.106557 | 0.179991 | -35.802864 | 0.345837 | 0.175475 | 0.362801 | -36.953171 | 0.009307 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.603415155267763, -0.0037873169425224, -2.253690917774929], [0.0081744146719533, 6.039013475686108, 0.0077870000490638], [-0.1361158459876534, -0.0091701783328921, 7.757465374258223]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.562526681553103, -0.003017472637936454, -2.235266525721441], [0.009327936325163398, 5.990317839726216, 0.008756489129147683], [-0.04215544836930079, -0.008241071903921876, 7.925199807529528]], "pbc": [true, true, true... | 0.294704 | 0.362801 | [
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mtgn_3373607_Fe2As1O6 | Fe2 As1 O6 | Fe2 As1 O6 | P312 | 149 | 0.012621 | 2025-12-14 16:55:55 | 1,064 | 3.172313 | 2.74871 | 2.749119 | 0.423604 | 0.000409 | 0.423194 | 0.423604 | -61.264416 | 0.989278 | 0.746059 | 0.746294 | -56.171062 | 0.015447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.366028429134763, 0.0041918260820689, 0.0001657903669868], [-0.0036587941463552, 4.188173011913571, -2.420248307671723], [-0.0003582567903033, 0.0019789027784974, 4.837113178660935]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.395080888582135, 0.004260808169816216, 9.424615941890252e-05], [-0.0036313958116031696, 4.245622171514531, -2.453624496786375], [-0.00044171825656203964, 0.0020575182592464827, 4.9039080929634355]], "pbc": [true, true... | 0.82721 | 0.989278 | [
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mtgn_1304407_Rb1Ti2S4 | Rb1 Ti2 S4 | Rb2 Ti4 S8 | C2/m | 12 | 0.00423 | 2025-12-14 17:10:14 | 1,064 | 3.113094 | 2.876486 | 2.75483 | 0.236608 | 0.121656 | 0.358264 | 0.358264 | -42.583437 | 0.793005 | 1.267467 | 0.10193 | -43.0247 | 0.014866 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3984017147611323, 0.0060691988566797, -0.7537290904500428], [-0.1526470566952481, 5.831966990799379, -0.6403420752602437], [0.0190104344165903, 0.1495419161462807, 8.141222350212121]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4382036486852248, 0.006312942048428475, -0.7617752729776556], [-0.1647257939358173, 5.899542770116354, -0.6949489037831651], [0.03131728791861194, 0.09075926521797936, 8.282118813045935]], "pbc": [true, true, true], "... | 0.720801 | 1.267467 | [
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0.00813... | 6 | 6 | 1.04375 | 0.229057 | 1.034061 | 0.239878 | mattergen | mattergen_base |
mtgn_599306_Li1Y1H6Ru1 | Li1 Y1 H6 Ru1 | Li1 Y1 H6 Ru1 | P-6m2 | 187 | 0.015915 | 2025-12-14 16:25:03 | 1,064 | 2.972625 | 2.97266 | 1.522172 | 0.000035 | 1.450487 | 1.450453 | 1.450487 | -40.750611 | 0.529717 | 0.528399 | 1.314766 | -41.194756 | 0.01124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.484594198025212, -0.0004432774575128, 0.011603799810597], [2.242471284485217, 3.8837727243945013, 0.0110171369617893], [-0.007375134166958, -0.0049330348256498, 4.31166327831645]], "pbc": [true, true, true], "a": 4.48... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.496751142154259, -0.0008786541926463775, 0.012867093471322201], [2.2481741111392615, 3.8932385657088164, 0.012172911535470132], [-0.006465652451225045, -0.004510662145326837, 4.417085951910773]], "pbc": [true, true, t... | 0.790961 | 1.314766 | [
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mtgn_3495185_Ca1As2Pd5Pb1 | Ca1 As2 Pd5 Pb1 | Ca1 As2 Pd5 Pb1 | P4/mmm | 123 | -0.000032 | 2025-12-14 15:58:02 | 1,064 | 4.535108 | 4.534912 | 5.525885 | 0.000196 | 0.990974 | 0.990777 | 0.990974 | -45.915953 | 3.555053 | 3.554887 | 4.568327 | -46.111347 | 0.011149 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.188375859546093, -0.0031849429262506, 0.0014192708766361], [0.000544586436809, 4.188065059354505, 0.0015928631418767], [-0.0055429544308227, -0.0068272191291623, 9.083182250170195]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3117703872415385, -0.0022276612717002206, 0.0019022736585599827], [0.0016114944997927413, 4.311733343564363, 0.0023881895414221816], [-0.0046148873152430945, -0.005264851041421756, 8.9892127670948]], "pbc": [true, tru... | 3.892756 | 4.568327 | [
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mtgn_3384967_Ca2Nb1O4 | Ca2 Nb1 O4 | Ca4 Nb2 O8 | I4/mmm | 139 | null | 2025-12-14 15:55:47 | 1,064 | 2.033412 | 2.049426 | 2.172998 | 0.016015 | 0.123572 | 0.139586 | 0.139586 | -53.324081 | 0.173674 | 0.173341 | 0.200299 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7988910449298667, 0.0039089452238743, -1.216508234210413], [-0.3861775168344397, 3.779488437917262, -1.216081812631644], [0.0151811528630084, 0.0180619841772032, 6.612211032837007]], "pbc": [true, true, true], "a": 3.... | null | 0.182438 | 0.200299 | null | [
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mtgn_3280877_K1P2Pt4 | K1 P2 Pt4 | K2 P4 Pt8 | Cmmm | 65 | 0.00039 | 2025-12-14 16:31:27 | 1,064 | 4.430848 | 5.968647 | 4.104427 | 1.537798 | 1.86422 | 0.326422 | 1.86422 | -39.536474 | 3.119233 | 2.963586 | 2.695797 | -39.362892 | 0.017213 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.899213207279202, 0.0016588256820187, -0.0026228000599949], [-0.0021415856914222, 3.8152330007547346, -0.9070098698759038], [0.0032677104108973, 0.0601817710952415, 8.816737760864154]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.00422369389003, 0.0018953792238140398, -0.0018139834382033396], [-0.0021938172333014223, 3.8845810420094447, -0.9196423992884989], [0.005312005110257254, 0.05227282364864421, 8.900662851028873]], "pbc": [true, true, t... | 2.926205 | 3.119233 | [
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mtgn_3356241_Cs2Ca2Sb2H1 | Cs2 Ca2 Sb2 H1 | Cs4 Ca4 Sb4 H2 | I4/mmm | 139 | null | 2025-12-14 15:42:05 | 1,064 | 2.712416 | 2.719826 | 3.408013 | 0.007409 | 0.688187 | 0.695596 | 0.695596 | -21.784501 | 0.215878 | 0.217606 | 0.395538 | -21.952234 | 0.002141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.050358253084428, 0.0002301125157602, -1.2769608731405977], [-0.3233543120685665, 5.039768573559434, -1.2778084019405573], [-0.1492280942617433, -0.1571384722054737, 10.028984090131802]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.000785745796715, 0.0004276280543502625, -1.2637927455665938], [-0.3200528454225767, 4.990294997403601, -1.264915620766863], [-0.050508929792537315, -0.052385302312269774, 10.310281431828052]], "pbc": [true, true, true... | 0.276341 | 0.395538 | [
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... | 6 | 6 | 0.180785 | 0.270188 | 0.161626 | 0.262601 | mattergen | mattergen_base |
mtgn_3053061_Sc4S3 | Sc4 S3 | Sc8 S6 | C2/m | 12 | 0.000947 | 2025-12-14 17:06:41 | 1,064 | 3.870903 | 3.937363 | 4.178328 | 0.066459 | 0.240965 | 0.307424 | 0.307424 | -48.555504 | 3.718964 | 3.689881 | 3.190379 | -48.862652 | 0.010699 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6000968548115417, -0.000965092883819, -0.0005434353922585], [-1.7915735914638187, 5.844942379484484, -1.0684159226908045], [-0.0051464638730776, 0.0262022815281618, 6.20585894909586]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.644059779925175, -0.0029437972093601713, 0.0011814618211987936], [-1.8171715503746386, 5.908291796723281, -1.0921853321864294], [-0.002252473765215266, 0.013918584755295577, 6.269951563699519]], "pbc": [true, true, tr... | 3.533075 | 3.718964 | [
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mtgn_682351_Rb1Cd6Sb2 | Rb1 Cd6 Sb2 | Rb1 Cd6 Sb2 | P4/mmm | 123 | 0.002846 | 2025-12-14 15:27:21 | 1,064 | 4.347759 | 4.347644 | 5.472829 | 0.000115 | 1.125185 | 1.12507 | 1.125185 | -14.786395 | 2.346105 | 2.346639 | 0.946393 | -15.718163 | 0.011594 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5103657403022295, 0.0014130452314523, -0.0002238801082926], [0.0011197187007244, 4.5104314854979775, -0.001917482219522], [-0.0032304458419475, 0.0017767794191489, 12.068171015507335]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630544230071949, 0.00014672353419675508, 0.001053588662389344], [-0.0001549847326051594, 4.62993081197639, -0.0009536287852073373], [0.0001868932037176163, 0.004498095634911686, 12.127257142867926]], "pbc": [true, tru... | 1.879712 | 2.346639 | [
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mtgn_3685579_Cs2Ni2O3 | Cs2 Ni2 O3 | Cs2 Ni2 O3 | Pm | 6 | null | 2025-12-14 16:01:13 | 1,064 | 3.160706 | 2.072712 | 1.954521 | 1.087993 | 0.118192 | 1.206185 | 1.206185 | -34.363207 | 2.623006 | 0.156003 | 0.098745 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.783770985596025, 0.0003919649325861, 0.0022120968263718], [-0.0041514605124231, 5.465467819298445, -3.186115456598677], [0.0059485203059669, -0.0008667045948607, 6.152943281151309]], "pbc": [true, true, true], "a": 4.... | null | 0.959252 | 2.623006 | null | [
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mtgn_3068716_Na1Ni1Ge1O4 | Na1 Ni1 Ge1 O4 | Na1 Ni1 Ge1 O4 | P1 | 1 | 0.03026 | 2025-12-14 15:28:16 | 1,064 | 2.396215 | 1.963975 | 2.137777 | 0.43224 | 0.173802 | 0.258438 | 0.43224 | -40.789775 | 0.252482 | 0.458254 | 0.062378 | -37.905125 | 0.012961 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9463638433531565, -0.0256343557519077, 0.0727084518488165], [-0.0838218586142758, 4.715242072795616, -1.4460327146056804], [0.1507108982308085, -0.0436958086627387, 5.765311636545946]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9610170888815848, -0.040328690363551536, 0.08317204050121481], [-0.11233833403556663, 4.716755459258113, -1.4728787631491589], [0.1689588853539952, -0.028472078020008493, 5.922581736322616]], "pbc": [true, true, true]... | 0.257705 | 0.458254 | [
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mtgn_3395057_K2Cu1Br1Cl3 | K2 Cu1 Br1 Cl3 | K8 Cu4 Br4 Cl12 | Fmm2 | 42 | 0.001049 | 2025-12-14 15:39:29 | 1,064 | 1.992942 | 1.907146 | 1.935728 | 0.085795 | 0.028582 | 0.057214 | 0.085795 | -22.089564 | 0.037633 | 0.026584 | 0.025339 | -22.54508 | 0.014542 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.157372354528759, 0.0494636696088739, -2.7003940267170696], [-3.3872684984131323, 5.40063741523782, -1.0663982698904622], [-0.0427475164733783, 0.073193821093845, 6.4614660761875005]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.206823785576243, 0.08318584204190199, -2.6987317264683153], [-3.428150295199731, 5.468029559946672, -1.1631765708268822], [0.0008225878501280436, 0.004559554137324835, 6.555481369115523]], "pbc": [true, true, true], "... | 0.029852 | 0.037633 | [
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-0.02... | 6 | 6 | 0.093555 | 0.062514 | 0.095187 | 0.06335 | mattergen | mattergen_base |
mtgn_641195_Rb2Pd1F4 | Rb2 Pd1 F4 | Rb4 Pd2 F8 | I4/mmm | 139 | -0.000079 | 2025-12-14 15:43:47 | 1,064 | 1.622191 | 1.596936 | 1.596748 | 0.025256 | 0.000188 | 0.025443 | 0.025443 | -29.504803 | 0.002065 | 0.001847 | 0.001848 | -29.768101 | 0.000503 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.352549493112675, 0.0256840611527889, -2.447743785566847], [-3.1444984111962446, 4.8635000889761715, -1.000952599439887], [0.0209311184170601, -0.0218659265443065, 5.879558118775914]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.401368536282503, 0.0012680818356216894, -2.4900302839115893], [-3.177212484180149, 4.911493037901938, -0.9780528274893875], [0.0010914993638622844, 0.004538258906362701, 5.9373896789486675]], "pbc": [true, true, true]... | 0.00192 | 0.002065 | [
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mtgn_651001_Rb1Cd1Ga1F6 | Rb1 Cd1 Ga1 F6 | Rb1 Cd1 Ga1 F6 | P312 | 149 | 0.000562 | 2025-12-15 00:10:21 | 1,064 | 1.481992 | 1.481958 | 1.459007 | 0.000034 | 0.022952 | 0.022985 | 0.022985 | -38.763706 | 0.000843 | 0.000843 | 0.000754 | -39.353977 | 0.006337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.689458475044087, -0.0001409222517568, 0.004444963667079], [-2.844321146181468, 4.9262030710519555, 0.0026887272842708], [-0.0040499032941047, -0.0047329182080354, 5.810070678799881]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.718960808854764, -0.0007618847538844456, 0.006090457946988741], [-2.8596069739154646, 4.951787016994804, 0.003381038459589353], [-0.002450958422472061, -0.0030508619668077786, 5.90238876678615]], "pbc": [true, true, t... | 0.000814 | 0.000843 | [
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mtgn_3602459_Na2Ca1Cl4 | Na2 Ca1 Cl4 | Na4 Ca2 Cl8 | Cmmm | 65 | 0.000006 | 2025-12-15 00:10:24 | 1,064 | 1.691805 | 1.677231 | 1.680715 | 0.014574 | 0.003484 | 0.01109 | 0.014574 | -26.392884 | 0.001596 | 0.00152 | 0.001517 | -26.422533 | 0.012353 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.025891748391612, 0.0046159786051161, -0.0029319180865553], [-0.0088097950484395, 6.45000524360331, -2.402927829379695], [0.0067237591636852, 0.0036146628012781, 6.885252989219837]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0768467408220275, 0.00598829783659735, -0.0023667036878979326], [-0.0072863506187788975, 6.61808334129926, -2.456379609024372], [0.007899382930973755, 0.013006353747831106, 7.063366226129508]], "pbc": [true, true, tru... | 0.001545 | 0.001596 | [
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mtgn_3548924_In1Ge1Pd1Pt4 | In1 Ge1 Pd1 Pt4 | In1 Ge1 Pd1 Pt4 | P4/mmm | 123 | null | 2025-12-15 00:28:46 | 1,064 | 3.757301 | 3.752299 | 6.061778 | 0.005002 | 2.309479 | 2.304477 | 2.309479 | -39.592666 | 2.953356 | 2.948432 | 6.95324 | -39.644005 | 0.0012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.972722462468, -0.0003618622717532, -0.000149848275664], [0.000277336995366, 3.973641917539635, 0.000485151683912], [0.0003463065466519, -0.0013404531865682, 7.145199339150159]], "pbc": [true, true, true], "a": 3.97272... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.040918383123747, -0.0003287615133636259, -0.0004358302269672566], [0.00032135138533017, 4.041358847371688, 0.0006986634683368712], [-0.00016133869690614918, -0.0009841624350815721, 7.188223490367451]], "pbc": [true, t... | 4.28501 | 6.95324 | [
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0.07438330... | 6 | 6 | 1.520256 | 2.464485 | 1.501105 | 2.379661 | mattergen | mattergen_base |
mtgn_3600799_Ba1Mg4Tl2 | Ba1 Mg4 Tl2 | Ba2 Mg8 Tl4 | C2/m | 12 | 0.002746 | 2025-12-14 23:58:17 | 1,064 | 7.635406 | 5.144179 | 5.479464 | 2.491227 | 0.335285 | 2.155942 | 2.491227 | -13.481973 | 6.512306 | 4.801174 | 2.358013 | -14.222956 | 0.032329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.824371898440645, -0.0132111521183922, -0.0049752619401835], [-2.4007028683509035, 4.314798342647887, -1.1400337117930914], [0.0062528432764058, 0.096170704143676, 9.459953520632231]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.011808329682979, -0.012184737133408294, -0.007694039636504586], [-2.492484324959003, 4.258323721242119, -1.2284572535522802], [0.0003430369017541746, -0.09809881645397099, 9.4994320850266]], "pbc": [true, true, true],... | 4.557165 | 6.512306 | [
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mtgn_802763_Cd1Si1Pt5 | Cd1 Si1 Pt5 | Cd1 Si1 Pt5 | P4/mmm | 123 | 0.000603 | 2025-12-14 23:52:11 | 1,064 | 4.501757 | 4.509698 | 3.934942 | 0.007941 | 0.574756 | 0.566815 | 0.574756 | -39.456006 | 4.291435 | 4.291407 | 3.716002 | -39.611687 | 0.000637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.93808623011613, 0.0014817641820803, -0.0023245455919669], [-0.0011800766111428, 3.9383697706359064, -0.0012329326401492], [0.0042572860942169, 0.0019934929074598, 7.078123596644285]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9945050386222922, 0.0013565461085689881, -0.0025066674744660834], [-0.0013430456651486282, 3.994021580319581, -0.0011778841806047982], [0.004041519006455728, 0.002147769863620717, 7.164805241602095]], "pbc": [true, tr... | 4.099615 | 4.291435 | [
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0.070795899... | 6 | 6 | 0.805075 | 3.257919 | 0.794086 | 3.146556 | mattergen | mattergen_base |
mtgn_3547071_Ba1Sb1F5 | Ba1 Sb1 F5 | Ba2 Sb2 F10 | Amm2 | 38 | 0.001357 | 2025-12-15 00:14:24 | 1,064 | 1.650728 | 1.654933 | 1.708041 | 0.004205 | 0.053108 | 0.057313 | 0.057313 | -36.398587 | 0.001575 | 0.001601 | 0.001873 | -36.832237 | 0.004719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.648318702016494, 0.0045373951929054, 0.0023966999901935], [0.3184366652439999, 4.638523869303426, 0.0003572578470987], [-0.002706204474255, 0.0002479713471028, 5.952618473975491]], "pbc": [true, true, true], "a": 4.64... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.700388490016986, 0.054366134691712996, 0.002408244202930326], [0.3716755635095593, 4.689151499111465, -0.0002955720706440802], [-0.0027155388741201816, -0.0006199244468360384, 5.946721087983487]], "pbc": [true, true, ... | 0.001683 | 0.001873 | [
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mtgn_3154133_Sb1Cl2F6 | Sb1 Cl2 F6 | Sb1 Cl2 F6 | P-1 | 2 | -0.001304 | 2025-12-15 00:10:37 | 1,064 | 1.926333 | 1.817864 | 2.231719 | 0.108469 | 0.413854 | 0.305386 | 0.413854 | -33.033033 | 0.215773 | 0.30005 | 0.397452 | -33.688911 | 0.042632 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.255437688917175, -0.3650000444377661, 1.3299873185700906], [0.3607615957807609, 5.50122416296294, 0.5378151391367428], [0.0480423198496867, -0.337996792599126, 5.475593999268238]], "pbc": [true, true, true], "a": 5.43... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.631720995069493, -0.3572748180659873, 1.4423161695222246], [0.4063999425992016, 5.510008590795783, 0.5495943694562723], [0.08846622215557935, -0.36060104117382075, 5.780260481921375]], "pbc": [true, true, true], "a": ... | 0.304425 | 0.397452 | [
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mtgn_3065332_Li4Cd2Pb1 | Li4 Cd2 Pb1 | Li12 Cd6 Pb3 | R-3m | 166 | -0.000318 | 2025-12-14 23:52:36 | 1,064 | 3.755626 | 3.588314 | 2.119892 | 0.167312 | 1.468422 | 1.635734 | 1.635734 | -14.639287 | 1.553456 | 3.425244 | 4.96615 | -15.116098 | 0.007509 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.687378991474196, -0.0063443692260463, 0.0011547920376111], [-2.3385312643387826, 3.8201637555364782, -1.4933383757355343], [-0.0004569997954669, -0.0208087821768884, 7.326450227765316]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.76293784516778, -0.006076709601141048, 0.00024148132532778838], [-2.3756610971862817, 3.8574370145550865, -1.511420179545899], [-0.0018866164839775098, 0.010212938437827107, 7.497153260959329]], "pbc": [true, true, tr... | 3.31495 | 4.96615 | [
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mtgn_1273882_Ba1Tl1F5 | Ba1 Tl1 F5 | Ba1 Tl1 F5 | P4/mmm | 123 | 0.005637 | 2025-12-15 00:12:08 | 1,064 | 1.959456 | 1.959431 | 2.068224 | 0.000026 | 0.108793 | 0.108767 | 0.108793 | -32.008714 | 0.013014 | 0.013014 | 0.043008 | -32.494457 | 0.002949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8797708536637936, -0.0025642910728267, 0.0022172519765533], [0.0021286997235397, 3.880767813360787, 0.001459059020964], [-0.0053646245779997, -0.0019244083331557, 6.816266241890746]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.892524406104254, -0.0024685562572443935, 0.002090774074641071], [0.002239527849773473, 3.892679231443978, 0.0010171321423725497], [-0.005590739583617006, -0.0026993172665665827, 6.791000305547911]], "pbc": [true, true... | 0.023012 | 0.043008 | [
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-0.1... | 6 | 6 | 0.199219 | 0.120461 | 0.19683 | 0.120551 | mattergen | mattergen_base |
mtgn_3458973_Rb1Ba1Sb1O4 | Rb1 Ba1 Sb1 O4 | Rb2 Ba2 Sb2 O8 | I4mm | 107 | 0.001064 | 2025-12-15 00:22:50 | 1,064 | 2.096124 | 2.096959 | 2.136899 | 0.000835 | 0.03994 | 0.040775 | 0.040775 | -40.219146 | 0.006035 | 0.006056 | 0.006037 | -40.293316 | 0.004835 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.966422121260277, 0.0008699947287366, -1.1585959828010428], [-0.3397384171246259, 3.952223106476802, -1.1590290004983441], [-0.000633001842275, -0.0034898360249826, 7.363208211309401]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9975862931236663, 0.0007949333211592992, -1.1685289395971838], [-0.34231261087052783, 3.982947572872177, -1.1683610553244437], [-0.0049828440038861485, -0.007125448814813669, 7.411468906291244]], "pbc": [true, true, t... | 0.006043 | 0.006056 | [
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mtgn_3519190_Mg6Hg2Rh1 | Mg6 Hg2 Rh1 | Mg6 Hg2 Rh1 | P-62m | 189 | -0.000001 | 2025-12-14 23:52:49 | 1,064 | 7.105281 | 3.365643 | 3.359074 | 3.739638 | 0.006568 | 3.746206 | 3.746206 | -19.207048 | 4.762606 | 4.924201 | 4.912574 | -20.024982 | 0.012869 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.34002159574566, 0.0018263851585284, -0.0037140575831198], [-0.006928017719576, 6.726415667526492, -3.8939542255261475], [0.0080570326169387, 0.0085724586183336, 7.774515477241715]], "pbc": [true, true, true], "a": 3.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4637044101939747, 0.001612498280023466, -0.0038865136013375334], [-0.007496272253318203, 6.776316114052762, -3.922008544323527], [0.008038870062792915, 0.008458287272931339, 7.830221871952704]], "pbc": [true, true, tr... | 4.86646 | 4.924201 | [
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-... | 6 | 6 | 0.527749 | 0.169752 | 0.49741 | 0.156603 | mattergen | mattergen_base |
mtgn_3386433_Mg6Ge1Au2 | Mg6 Ge1 Au2 | Mg6 Ge1 Au2 | P-6 | 174 | -0.001496 | 2025-12-14 23:52:24 | 1,064 | 6.224332 | 3.579077 | 3.579241 | 2.645255 | 0.000164 | 2.645091 | 2.645255 | -23.475386 | 6.248936 | 6.112568 | 6.110709 | -24.264078 | 0.010282 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.868336012456326, 0.0012451019957704, -0.0001641272124583], [-0.0024255008279196, 6.286678987251705, -3.627799408774327], [0.0003811408906766, -0.001792091979708, 7.258369485832364]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9859969639142814, 0.0013690020815395308, -0.00017697261243084536], [-0.002290617036710866, 6.301179352082219, -3.636253788810517], [0.0003671742288320497, -0.001926938967871838, 7.275058157963369]], "pbc": [true, true... | 6.157404 | 6.248936 | [
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0.009940... | 6 | 6 | 0.114328 | 0.466851 | 0.107669 | 0.432131 | mattergen | mattergen_base |
mtgn_3638270_Ba1Ga2Te4 | Ba1 Ga2 Te4 | Ba2 Ga4 Te8 | I4/m | 87 | 0.007287 | 2025-12-14 23:58:12 | 1,064 | 3.933607 | 3.628736 | 3.729978 | 0.304871 | 0.101242 | 0.203629 | 0.304871 | -25.352579 | 0.116903 | 0.108288 | 0.111958 | -25.59469 | 0.005202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.720466177585784, -0.0170488119059794, 3.0524891930598894], [2.8586765870472552, 6.086695256728336, 1.5058958140301826], [-0.0204315643837317, 0.0032848572292557, 6.903417861094533]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.837154516965465, -0.021391074193304896, 3.1110366546206296], [2.9147224905090403, 6.0598689438029965, 1.5302100589798426], [0.04359347380475934, -0.0022798719028021735, 6.915000593304651]], "pbc": [true, true, true], ... | 0.112383 | 0.116903 | [
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0.0464... | 1 | 1 | 0.25186 | 0.272633 | 0.273911 | 0.293474 | mattergen | mattergen_base |
mtgn_3403972_Cd1Ag1P1O4 | Cd1 Ag1 P1 O4 | Cd2 Ag2 P2 O8 | I-4 | 82 | 0.00707 | 2025-12-14 23:50:41 | 1,064 | 1.910429 | 1.907494 | 1.896636 | 0.002934 | 0.010859 | 0.013793 | 0.013793 | -39.052993 | 0.006098 | 0.005898 | 0.005193 | -39.332874 | 0.002744 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.387108569035009, 0.0067681887508096, -2.1109361211896873], [-1.0235125676861525, 4.2649535422374765, -2.113077101421448], [0.0641571207566544, 0.0784728131376442, 5.745584415533061]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431504057523397, 0.006846731325779829, -2.132736478659282], [-1.0347662550560228, 4.307146454816558, -2.1367847390642734], [0.04403611414622015, 0.050282892528934864, 5.761682702316007]], "pbc": [true, true, true], "a... | 0.00573 | 0.006098 | [
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mtgn_2930430_H2Pd3Au2 | H2 Pd3 Au2 | H4 Pd6 Au4 | C2/m | 12 | 0.000014 | 2025-12-15 00:07:56 | 1,064 | 4.681205 | 4.053553 | 4.525768 | 0.627652 | 0.472215 | 0.155437 | 0.627652 | -29.480038 | 3.879791 | 2.674863 | 1.977543 | -29.511257 | 0.007749 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.802140071969739, -0.0003236535180383, -0.8269968783333318], [-1.3193190859149924, 6.129390434976864, 0.7153426863733117], [-0.0590212882462178, 0.812732502304799, 5.016414071602885]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.823984788390671, 0.001267900189351152, -0.8285192562314982], [-1.3291560887968101, 6.306781981293448, 0.7059072377762127], [-0.03746445013483646, 0.8237702820988784, 5.09874263173537]], "pbc": [true, true, true], "a":... | 2.844066 | 3.879791 | [
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0.02386783... | 6 | 6 | 1.038451 | 0.689071 | 1.132307 | 0.766294 | mattergen | mattergen_base |
mtgn_1280662_Ca2Al1H6 | Ca2 Al1 H6 | Ca8 Al4 H24 | Fm-3m | 225 | null | 2025-12-15 00:05:27 | 1,064 | 3.446454 | 3.445855 | 3.447112 | 0.000599 | 0.001257 | 0.000658 | 0.001257 | -30.212706 | 0.486253 | 0.484785 | 0.48413 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.389479139857363, -0.0007843031320582, 2.533035953819299], [1.4633009240573782, 4.137825691291496, 2.536529540876963], [-0.0013937884218049, -0.0011312061263238, 5.068708420492489]], "pbc": [true, true, true], "a": 5.0... | null | 0.485056 | 0.486253 | null | [
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0.02062939... | null | 6 | null | null | 0.206082 | 0.985005 | mattergen | mattergen_base |
mtgn_1308769_Mg6Cu1Ag1Hg1 | Mg6 Cu1 Ag1 Hg1 | Mg6 Cu1 Ag1 Hg1 | P-6 | 174 | 0.000083 | 2025-12-14 23:59:51 | 1,064 | 4.640249 | 5.734368 | 5.737978 | 1.094119 | 0.00361 | 1.097729 | 1.097729 | -16.971857 | 3.222532 | 4.703422 | 4.700541 | -18.056152 | 0.008713 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2262350616117974, 0.0054937265116006, -0.0020048583733783], [-0.0144827387560932, 6.773439726609492, -3.9190191936219216], [0.0051988317346541, 0.0057046107164102, 7.82602591056647]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4039485133174665, 0.006112716412595171, -0.0021220418525377625], [-0.013824948392506989, 6.766033561219304, -3.9141160899032648], [0.005186108412044562, 0.006196762542884485, 7.817095310927422]], "pbc": [true, true, t... | 4.208832 | 4.703422 | [
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-... | 6 | 6 | 0.220338 | 0.744251 | 0.21449 | 0.712787 | mattergen | mattergen_base |
mtgn_2932556_S1F8 | S1 F8 | S2 F16 | Cmmm | 65 | 0.002052 | 2025-12-14 23:56:34 | 1,064 | 1.448758 | 1.413471 | 1.377026 | 0.035287 | 0.036445 | 0.071732 | 0.071732 | -30.549475 | 0.000621 | 0.000531 | 0.000399 | -31.184853 | 0.010807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.005171180879269, 0.0278249898767517, 0.0496723667588337], [1.5677032027394424, 4.778737325990756, 0.048894306767613], [-0.020003817244746, -0.0149765033865343, 5.450193302572654]], "pbc": [true, true, true], "a": 5.00... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.101150416640544, 0.019085169318658106, 0.062059961161018584], [1.5889075842545186, 4.866731959747091, 0.06381458897687001], [-0.008154357254933834, -0.003472901053516841, 5.572691678517962]], "pbc": [true, true, true]... | 0.000517 | 0.000621 | [
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mtgn_3268199_Mg6Sn2Ir1 | Mg6 Sn2 Ir1 | Mg6 Sn2 Ir1 | P-62m | 189 | -0.001549 | 2025-12-15 00:17:37 | 1,064 | 4.635164 | 6.374874 | 6.375706 | 1.73971 | 0.000832 | 1.740543 | 1.740543 | -27.783774 | 0.422779 | 3.455433 | 3.455131 | -28.612585 | 0.025459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.374805253083255, -0.0027458472111673, 0.0015978229797104], [0.0068552194941398, 6.892674677383908, -3.97235816070417], [-0.0037196696029333, -0.0061841735158179, 7.955411915972841]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.706698542526751, -0.0027995984006909938, 0.0018350157897117053], [0.007074779415071036, 6.784320490106788, -3.9095076881054758], [-0.003459182817026363, -0.005365655400382876, 7.83079393720979]], "pbc": [true, true, t... | 2.444448 | 3.455433 | [
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0.02... | 6 | 6 | 0.417048 | 0.293641 | 0.39809 | 0.274025 | mattergen | mattergen_base |
mtgn_869682_Ba1Sn1Hg1S4 | Ba1 Sn1 Hg1 S4 | Ba2 Sn2 Hg2 S8 | I-4 | 82 | 0.002914 | 2025-12-14 23:59:20 | 1,064 | 2.746128 | 2.679344 | 2.685254 | 0.066784 | 0.00591 | 0.060873 | 0.066784 | -28.248963 | 0.020411 | 0.019594 | 0.019775 | -28.492165 | 0.010578 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.835594767569471, 0.0406318517232339, -2.6409293929446074], [-2.4368748226584116, 5.313235620791193, -2.608972558181034], [-0.0156000881312116, -0.0370395614764653, 6.40570634112044]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.906759732992591, 0.0364689813289325, -2.671516104826804], [-2.4691120961472084, 5.371495890366067, -2.6354360313931817], [-0.013232081329791232, -0.028955953770964434, 6.48560042698397]], "pbc": [true, true, true], "a... | 0.019927 | 0.020411 | [
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0.04... | 6 | 6 | 0.174877 | -0.001502 | 0.171299 | 0.001518 | mattergen | mattergen_base |
mtgn_1384907_Mg6Ir1Pb2 | Mg6 Ir1 Pb2 | Mg6 Ir1 Pb2 | P-62m | 189 | -0.000007 | 2025-12-15 00:23:07 | 1,064 | 4.567162 | 7.88626 | 7.880079 | 3.319098 | 0.006181 | 3.312917 | 3.319098 | -26.631327 | 0.570059 | 3.290425 | 3.273965 | -27.537376 | 0.032433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.454310274524279, 0.0021136882413225, -0.001050119039842], [-0.0038400553261927, 6.973216020459495, -4.022216991238373], [0.0015665771639368, -0.0030731502786386, 8.048658627566647]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.912096041739004, 0.002492771025578113, -0.001060221361771331], [-0.0035516991108386314, 6.7691036913086435, -3.9096377416162755], [0.001905149078897684, -0.00802951945319483, 7.814633139031198]], "pbc": [true, true, t... | 2.37815 | 3.290425 | [
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-0.01... | 6 | 6 | 0.254988 | 0.685429 | 0.253506 | 0.643757 | mattergen | mattergen_base |
mtgn_3510652_Rb1Ti1V1O4 | Rb1 Ti1 V1 O4 | Rb2 Ti2 V2 O8 | I-4 | 82 | 0.009793 | 2025-12-15 00:26:48 | 1,064 | 1.621052 | 1.554042 | 1.487394 | 0.06701 | 0.066648 | 0.133658 | 0.133658 | -54.279725 | 1.586162 | 1.582197 | 1.581626 | -52.842289 | 0.019265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.080016479199617, -0.0026316095335032, -2.915361188615733], [-3.349346914956102, 4.773075714530676, -0.0085849127690272], [-0.0032907719300015, 0.009347705637029, 5.833675944972658]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.118382616917284, 0.00926465110784467, -2.9272704682224595], [-3.3636712885420827, 4.78970321698323, -0.008995119186310853], [-0.002093642280584214, 0.009775454486394018, 5.859600096541392]], "pbc": [true, true, true],... | 1.583328 | 1.586162 | [
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mtgn_789187_Na2Ca1Br4 | Na2 Ca1 Br4 | Na4 Ca2 Br8 | Cm | 8 | 0.001426 | 2025-12-15 00:20:00 | 1,064 | 1.81816 | 1.819947 | 1.808454 | 0.001787 | 0.011493 | 0.009706 | 0.011493 | -23.576528 | 0.002475 | 0.002473 | 0.002405 | -23.658894 | 0.028077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.048512219252756, -0.0005206277877612, -1.2156480998231927], [-0.4106049428628601, 7.077903390835544, -1.369490519290942], [-0.0520016538320382, 0.0735369875415311, 7.177347526732038]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.113429430921584, 2.5786087853362602e-05, -1.2355794930590922], [-0.443775673109717, 7.3042499856102525, -1.4838000109599365], [-0.008865581858892147, 0.014094323268512317, 7.441484791205797]], "pbc": [true, true, true... | 0.002451 | 0.002475 | [
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mtgn_3643544_Y6Sb3 | Y6 Sb3 | Y6 Sb3 | P-62m | 189 | 0.002327 | 2025-12-15 00:02:14 | 1,064 | 4.464944 | 4.818154 | 4.818536 | 0.35321 | 0.000381 | 0.353591 | 0.353591 | -58.26742 | 1.836417 | 2.368272 | 2.36795 | -58.505322 | 0.003415 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2466097616507, 0.0055056283467983, -0.0040513475410812], [-0.0126224356202417, 7.1142931589594, -4.112731889441543], [0.0074078524126328, 0.0044443451770863, 8.217498012267496]], "pbc": [true, true, true], "a": 4.2466... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.262927610868941, 0.005331376717073351, -0.00403917105131174], [-0.013169558523575361, 7.2211602795985455, -4.174760865049362], [0.007577724646158655, 0.004295925588790798, 8.3410640467526]], "pbc": [true, true, true],... | 2.19088 | 2.368272 | [
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mtgn_573520_Ba1Ge2Te4 | Ba1 Ge2 Te4 | Ba2 Ge4 Te8 | I422 | 97 | 0.00302 | 2025-12-14 23:59:36 | 1,064 | 2.818887 | 3.20946 | 2.900845 | 0.390574 | 0.308616 | 0.081958 | 0.390574 | -27.268947 | 0.838345 | 0.733441 | 0.820244 | -27.446301 | 0.009484 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.727862176221499, 0.0442473783159832, -1.647498125550522], [-4.132370979604934, 5.3068330541294255, -1.6518504281626385], [-0.0201311663943803, -0.0429809474972936, 6.926917127813461]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.821859137482019, 0.021532125002114613, -1.6562248716353052], [-4.208125860988003, 5.36355668663675, -1.6595084359002938], [-0.007837220581178916, -0.016125330200436078, 7.015058749208628]], "pbc": [true, true, true], ... | 0.797343 | 0.838345 | [
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0.0803... | 1 | 1 | 0.44913 | 0.716861 | 0.509588 | 0.770199 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3308155_Cd1Ga2O4 | Cd1 Ga2 O4 | Cd2 Ga4 O8 | Cmmm | 65 | 0.006784 | 2025-12-15 00:14:14 | 1,064 | 2.252633 | 2.212926 | 2.467329 | 0.039707 | 0.254403 | 0.214696 | 0.254403 | -37.488373 | 0.021375 | 0.011907 | 0.186315 | -37.930443 | 0.00729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1542841358720097, 0.0003241852053947, -0.0023044793517972], [-0.0042283113443817, 4.715213685932326, -3.0569308088614795], [0.0058388101189565, -0.0064291109771236, 6.128984414399813]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1506778275005387, 4.002234668845127e-05, -0.0024718816485759664], [-0.004493632821913016, 4.697036171755394, -3.0687168817557238], [0.005530314898983298, -0.0031679097451820923, 6.15765209191687]], "pbc": [true, true,... | 0.073199 | 0.186315 | [
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mtgn_3168789_Rb3Zn2Te4 | Rb3 Zn2 Te4 | Rb6 Zn4 Te8 | C2/m | 12 | 0.004615 | 2025-12-15 00:15:19 | 1,064 | 2.617497 | 3.424315 | 2.53505 | 0.806818 | 0.889265 | 0.082447 | 0.889265 | -23.8854 | 0.337326 | 0.755071 | 0.179937 | -24.696947 | 0.022548 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.468730334825145, -0.0005533576125902, -1.0775992469811069], [-0.8092491287893474, 7.743256616643048, -3.358578550871792], [-0.029023522568071, -0.041616163159482, 9.674451206618656]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.423253676963299, -0.00033938067747960336, -1.0673832713558082], [-0.835453745120563, 7.980456007385968, -3.4709144071498677], [0.045905655746532104, -0.07988173003563277, 9.8919384048157]], "pbc": [true, true, true], ... | 0.424111 | 0.755071 | [
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0.00164... | 1 | 1 | 0.471424 | 0.066388 | 0.460171 | 0.052523 | mattergen | mattergen_base |
mtgn_3557866_Cd1Ga2Te4 | Cd1 Ga2 Te4 | Cd1 Ga2 Te4 | Pm | 6 | 0.004453 | 2025-12-15 00:20:35 | 1,064 | 3.084365 | 3.401247 | 3.443514 | 0.316882 | 0.042268 | 0.359149 | 0.359149 | -21.43963 | 0.354692 | 0.319809 | 0.335544 | -21.94009 | 0.015457 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.235107457116857, 0.0006154188533977, 0.0025208107306125], [0.0026139952364326, 7.125274723453352, -0.0148266202301076], [-0.0024821858517874, 0.0137979643304668, 7.588104768378147]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.272324388031255, 0.0004259568690024912, 0.0028932978439143693], [0.002337720034827578, 7.230150977313347, -0.08955676034748267], [-0.0019321126247573977, -0.06582296506521819, 7.745782866583801]], "pbc": [true, true, ... | 0.336682 | 0.354692 | [
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0.026406... | 1 | 1 | 0.087476 | 0.308967 | 0.112992 | 0.355634 | mattergen | mattergen_base |
mtgn_3478558_Ba1Mg4In2 | Ba1 Mg4 In2 | Ba2 Mg8 In4 | Cmmm | 65 | 0.001977 | 2025-12-14 23:52:12 | 1,064 | 5.264057 | 5.663801 | 3.880074 | 0.399745 | 1.783728 | 1.383983 | 1.783728 | -14.472365 | 4.518948 | 5.756496 | 5.019041 | -15.193426 | 0.002552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.62149136256626, 0.0006072948936134, -1.2944896148425302], [-0.0012193365932845, 4.803247076149153, -0.000579376382397], [-0.0511358989527139, 0.0014313016046873, 8.707601571395713]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.680692351743274, 0.0008860263714662172, -1.3116421520242942], [-0.0009771031040279464, 4.846672087515911, -0.000684800960456687], [-0.05471034052995293, 0.0012633492282878554, 8.81256273925622]], "pbc": [true, true, t... | 5.098162 | 5.756496 | [
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-0.043... | 6 | 6 | 0.333786 | 0.868462 | 0.343736 | 0.814296 | mattergen | mattergen_base |
mtgn_3680429_Rb1Ca1Tl1F6 | Rb1 Ca1 Tl1 F6 | Rb1 Ca1 Tl1 F6 | P312 | 149 | 0.002768 | 2025-12-15 03:13:53 | 1,064 | 1.510994 | 1.557339 | 1.557275 | 0.046345 | 0.000064 | 0.04628 | 0.046345 | -40.59342 | 0.001952 | 0.002151 | 0.002151 | -41.48579 | 0.014731 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.705283571425308, -0.0019481600867697, 0.0024656291295749], [0.0038696392480903, 5.310136760309272, -3.0607741064009177], [-0.0026841269673435, -0.0028596524407629, 6.128298420752433]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.956817689467823, -0.002234143772652027, 0.0023463090616731635], [0.0037992450260031316, 5.268410559307644, -3.037644210951841], [-0.002938743749628541, -0.00339907216574648, 6.08101436980936]], "pbc": [true, true, tru... | 0.002085 | 0.002151 | [
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... | 6 | 6 | 0.043215 | 0.016326 | 0.038183 | 0.022544 | mattergen | mattergen_base |
mtgn_3286498_Be1Ag3F5 | Be1 Ag3 F5 | Be3 Ag9 F15 | R3m | 160 | -0.000139 | 2025-12-15 05:06:26 | 1,064 | 1.89163 | 1.891101 | 1.89163 | 0.000529 | 0.000529 | 0 | 0.000529 | -36.492913 | 0.007956 | 0.007879 | 0.008009 | -37.300915 | 0.007298 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.940582383490597, -0.0624863276727552, -0.4163964787891373], [-0.4421327313754144, 4.931240650594475, -0.4138836723740462], [-0.0564140754130168, -0.0570915908910378, 4.961627099256432]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.998264499209712, -0.064306717048834, -0.4204961302996571], [-0.4484855626560501, 4.992110541881304, -0.41963179681905766], [-0.05638431848867155, -0.0587162669807857, 5.0186296369323085]], "pbc": [true, true, true], "... | 0.007948 | 0.008009 | [
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-0.0490157... | 6 | 6 | 0.207263 | 0.146883 | 0.206832 | 0.150114 | mattergen | mattergen_base |
mtgn_877782_Ti4Mo1Rh3 | Ti4 Mo1 Rh3 | Ti8 Mo2 Rh6 | Im-3m | 229 | -0.00077 | 2025-12-15 09:20:11 | 1,064 | 4.589118 | 4.590899 | 4.589634 | 0.001781 | 0.001265 | 0.000516 | 0.001781 | -68.976673 | 3.771433 | 3.767792 | 3.770801 | -69.977295 | 0.001086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.999886072317045, -0.0039480337322427, -1.7706955852886315], [-2.497538270196562, 4.333158334395839, -1.7654356831094353], [0.0023045043071741, -0.0007566115841745, 5.304482185317253]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.089480712927427, -0.0038071457755719366, -1.8020771293280102], [-2.542366086794675, 4.410879766225034, -1.7974499493037543], [0.0025582006537252745, -0.0012915009148412257, 5.39909313416109]], "pbc": [true, true, true... | 3.770009 | 3.771433 | [
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0.0176243... | 6 | 6 | 0.460406 | 1.831489 | 0.421116 | 1.859341 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_3664152_P1O2F6 | P1 O2 F6 | P1 O2 F6 | P-1 | 2 | -0.003316 | 2025-12-15 00:37:27 | 1,064 | 1.642824 | 1.716494 | 1.89428 | 0.07367 | 0.177786 | 0.251456 | 0.251456 | -41.776687 | 0.346081 | 0.424091 | 0.289477 | -42.519653 | 0.026069 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.793436302428, -0.0058517284996107, -1.1714152491316188], [-0.2326182211833119, 4.84196455037963, -0.9768291810952], [-0.0640945185672154, -0.1782859700213651, 4.889440502736622]], "pbc": [true, true, true], "a": 4.934... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.830562804695134, -0.018719326755247352, -1.2243235755124087], [-0.24729583146904946, 4.946294073472338, -1.0217414776951785], [-0.06952800020061402, -0.18738094011286108, 5.088805209646922]], "pbc": [true, true, true]... | 0.353216 | 0.424091 | [
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mtgn_982584_S7I2 | S7 I2 | S7 I2 | P1 | 1 | 0.003665 | 2025-12-15 01:27:52 | 1,064 | 2.34198 | 3.004893 | 2.961288 | 0.662913 | 0.043605 | 0.619308 | 0.662913 | -31.398103 | 0.023869 | 0.045626 | 0.04032 | -31.337461 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.462109702351991, -0.0188425096479381, 0.2843978114596947], [-0.323761492317835, 8.03386834142211, -1.1331711007895333], [-0.2562878689480159, -0.2419809284002906, 7.82225600450923]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.178768799844546, -0.03180684698704642, 0.5972398898580072], [-0.4852529982757685, 8.189945858880312, -0.9405584712514425], [0.2259061846061257, 0.02347700238118498, 8.267575795349936]], "pbc": [true, true, true], "a":... | 0.036605 | 0.045626 | [
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-0.0182794... | 6 | 6 | 0.406838 | -0.075777 | 0.460141 | -0.049889 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3666223_Cs1Ti1Tl1F6 | Cs1 Ti1 Tl1 F6 | Cs1 Ti1 Tl1 F6 | P3m1 | 156 | 0.000713 | 2025-12-15 10:06:42 | 1,064 | 1.710791 | 1.755223 | 1.754396 | 0.044432 | 0.000826 | 0.043606 | 0.044432 | -48.572569 | 0.002338 | 0.002649 | 0.00265 | -49.582092 | 0.019238 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.162698882660064, -0.0059701554817645, 0.0076507489437451], [0.0150867528685446, 5.311736086604742, -3.0472390474714244], [-0.0059095699041767, -0.0147515452248395, 6.13635494256191]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.319986983786426, -0.005855894462663342, 0.01160496029991596], [0.013391054159384413, 5.3587412744701055, -3.068731767600521], [-0.0014285307599053066, -0.01053798546154101, 6.187227635399513]], "pbc": [true, true, tru... | 0.002546 | 0.00265 | [
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-0... | 0 | 0 | 0.133118 | -0.024231 | 0.129795 | -0.011464 | mattergen | mattergen_base |
mtgn_592498_Li1Mg2Ni1O4 | Li1 Mg2 Ni1 O4 | Li2 Mg4 Ni2 O8 | I4/mmm | 139 | 0.015572 | 2025-12-15 07:27:38 | 1,064 | 1.059211 | 1.139389 | 2.087384 | 0.080178 | 0.947995 | 1.028173 | 1.028173 | -46.171159 | 1.603505 | 1.426993 | 0.550066 | -43.271061 | 0.001631 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7549343923099214, 0.0031369052953725, -1.6869296775986296], [-0.7626331496315325, 3.674764776512963, -1.6907347407766535], [0.0151882485410377, 0.0238417893139172, 5.055850681505434]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8044440039915894, 0.0031181471725208717, -1.7092633590661992], [-0.7727970429277448, 3.7236317628421833, -1.7132283464671623], [0.01738743055434573, 0.026472245437465146, 5.127241311534702]], "pbc": [true, true, true]... | 1.193521 | 1.603505 | [
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-0.048... | 0 | 0 | 0.147087 | 0.146171 | 0.158446 | 0.157091 | mattergen | mattergen_base |
mtgn_3155144_Mg1Nb1Pd1Pt5 | Mg1 Nb1 Pd1 Pt5 | Mg1 Nb1 Pd1 Pt5 | Pmm2 | 25 | 0.000721 | 2025-12-15 04:04:41 | 1,064 | 7.454701 | 6.926881 | 5.48015 | 0.527821 | 1.446731 | 1.974551 | 1.974551 | -52.633566 | 3.759252 | 3.57635 | 3.958213 | -52.089943 | 0.00336 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9388510924514484, 0.0009035408646772, -0.0019600208646411], [-0.0009270461310934, 3.9283725526881303, -0.0008835344692322], [0.0038546033646498, 0.0015100283737569, 7.794830506738777]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.979132131879815, 0.0009273093625471809, -0.0020231113040517705], [-0.0009245476460159484, 3.980982608419723, -0.0008852323749556656], [0.00386884341720806, 0.0015755153537848042, 7.991538874842013]], "pbc": [true, tru... | 3.764605 | 3.958213 | [
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0.119321... | 6 | 6 | 1.744988 | 3.63572 | 1.631285 | 3.527545 | mattergen | mattergen_base |
mtgn_1363001_Re1Pt2Rh5 | Re1 Pt2 Rh5 | Re2 Pt4 Rh10 | I4/mmm | 139 | 0.000001 | 2025-12-15 03:56:20 | 1,064 | 5.528325 | 5.509841 | 5.731528 | 0.018484 | 0.221687 | 0.203203 | 0.221687 | -61.789454 | 5.856593 | 5.860986 | 5.906278 | -62.031895 | 0.004273 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7158182185880473, -2.5870399675e-06, -0.8964766753612698], [-0.2154843987873944, 3.7092914404261697, -0.8974886949516766], [-0.008437097393795, -0.0065478481400291, 8.129641229068774]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7780924059125596, -0.0003155284013943848, -0.9106029533195419], [-0.21942721838307064, 3.771416840379982, -0.9117102347991346], [-0.008750286715061997, -0.007013413737977005, 8.257032397052663]], "pbc": [true, true, t... | 5.874619 | 5.906278 | [
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0.132185968826... | 6 | 6 | 0.900639 | 2.996022 | 0.902889 | 3.094466 | mattergen | mattergen_base |
mtgn_3510328_Y3Al3Ga2Pd1 | Y3 Al3 Ga2 Pd1 | Y3 Al3 Ga2 Pd1 | P-62m | 189 | -0.004243 | 2025-12-15 01:44:45 | 1,064 | 3.257031 | 5.428517 | 5.429368 | 2.171486 | 0.000851 | 2.172337 | 2.172337 | -48.449686 | 2.526688 | 2.286241 | 2.285855 | -48.50119 | 0.005253 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.289433608672847, 0.0003525504036596, -6.03834518289e-05], [-0.0004483103856993, 5.971812714739457, -3.448922791865336], [0.0005739824513067, 0.0005508782283215, 6.895971543555082]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.286904605896742, 0.00025643677632459247, -0.00019836314387579622], [-0.00048309638963950683, 6.100915092969257, -3.522199225780085], [0.00036091644016060666, 0.0014482076323680004, 7.044017775982267]], "pbc": [true, t... | 2.366261 | 2.526688 | [
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0.036168179... | 6 | 6 | 0.218571 | 1.385888 | 0.211987 | 1.400751 | mattergen | mattergen_base |
mtgn_3339407_Sc4Ag2C2 | Sc4 Ag2 C2 | Sc8 Ag4 C4 | Cmcm | 63 | -0.001108 | 2025-12-15 10:06:02 | 1,064 | 3.651427 | 4.600386 | 4.529812 | 0.948959 | 0.070574 | 0.878386 | 0.948959 | -52.082962 | 2.234551 | 2.628051 | 2.416071 | -52.741661 | 0.007681 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.18564087582098, 0.0039565427205749, -0.6036672653771078], [-0.007345117791793, 4.6678863848119505, -0.0056630471915504], [0.0368796544409466, 0.0089467479360533, 8.83885046004925]], "pbc": [true, true, true], "a": 3.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2404322123302074, 0.0040766758668268335, -0.6158299781821014], [-0.007266031205753049, 4.7296750651173936, -0.00521313790533942], [0.019097482534731813, 0.009991459145537056, 8.919695924828243]], "pbc": [true, true, t... | 2.426225 | 2.628051 | [
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0.0880... | 6 | 6 | 0.465754 | 2.099313 | 0.475402 | 2.12552 | mattergen | mattergen_base |
mtgn_599878_Pt2N2F4 | Pt2 N2 F4 | Pt2 N2 F4 | P1 | 1 | null | 2025-12-15 07:19:36 | 1,064 | 1.756428 | 2.718842 | 2.855112 | 0.962414 | 0.13627 | 1.098684 | 1.098684 | -41.179224 | 1.120598 | 1.174949 | 3.623571 | -41.75182 | 0.064677 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.763715120376796, 0.1274328791861457, 0.5137521773302434], [0.5217938610166012, 4.874309937440209, 0.5770697339631793], [-0.3975896855814804, -0.0149712380299868, 6.709183072642338]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.008418967166542, 0.06989560092100788, 0.6859157508300489], [0.5021630690423056, 4.900819121027773, 0.638698746525466], [-0.11305146161288716, 0.04274395226526928, 6.665548249912269]], "pbc": [true, true, true], "a": 4... | 1.973039 | 3.623571 | [
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mtgn_3439882_Ti4Zn1Au1C2 | Ti4 Zn1 Au1 C2 | Ti4 Zn1 Au1 C2 | P-6m2 | 187 | 0.000902 | 2025-12-15 09:16:03 | 1,064 | 3.472472 | 3.472573 | 3.164392 | 0.000102 | 0.308182 | 0.30808 | 0.308182 | -58.31005 | 5.185456 | 5.186759 | 3.157432 | -59.574268 | 0.011138 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0336488448234666, 0.001035265658296, -0.0013907661603767], [-1.5181623222249017, 2.6265625782171464, -0.0016747940263298], [0.0054616845395286, 0.010568326648479, 13.475636385276363]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.076119910030712, 0.0011596825142523705, -0.0014623946441431732], [-1.5393214565734887, 2.663299384870942, -0.0018816526818589104], [0.005312004656039016, 0.009649777902902737, 13.678837242211726]], "pbc": [true, true,... | 4.509882 | 5.186759 | [
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0.07918694... | 6 | 6 | 0.30275 | 2.62806 | 0.302963 | 2.641886 | mattergen | mattergen_base |
mtgn_3402710_Y3Mg3Hg2Ru1 | Y3 Mg3 Hg2 Ru1 | Y3 Mg3 Hg2 Ru1 | P-62m | 189 | null | 2025-12-15 02:47:11 | 1,064 | 3.238108 | 3.972526 | 3.969386 | 0.734418 | 0.00314 | 0.731278 | 0.734418 | -36.423051 | 3.705636 | 3.819799 | 3.819244 | -37.298054 | 0.005211 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.544343455017166, -0.006387489051498, 0.0008335275446438], [0.0092379649299736, 6.2319880089941595, -3.5992724265380884], [-0.0011838819022757, -0.0006959231252751, 7.196959205606109]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.348032132430692, -0.006360956057158807, 0.000738330888269233], [0.009352365552193051, 6.508573797839769, -3.7576651759735227], [-0.0013566746199425138, -0.0005917556966654131, 7.513908101946796]], "pbc": [true, true, ... | 3.78156 | 3.819799 | [
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mtgn_3490650_Ti6C1S2 | Ti6 C1 S2 | Ti12 C2 S4 | C2/m | 12 | 0.001764 | 2025-12-15 03:27:19 | 1,064 | 4.302885 | 5.09769 | 5.016324 | 0.794805 | 0.081365 | 0.713439 | 0.794805 | -72.334049 | 3.489717 | 3.05816 | 3.015644 | -73.04538 | 0.023225 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.209332680026569, -0.0054792730319303, 0.0050959941474857], [-1.5918304347838872, 4.909534108264434, -0.0335668317316365], [-0.0143106073598427, -0.0751647053456326, 7.659717966039082]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2473668335654273, -0.006920902229249002, 0.005566998677324146], [-1.6126205849061728, 5.121194868936167, -0.03951565766922153], [-0.013248886905948195, -0.08749406292743092, 7.600996249882644]], "pbc": [true, true, tr... | 3.18784 | 3.489717 | [
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0.059756853... | 6 | 6 | 0.293852 | 1.831014 | 0.303972 | 1.760626 | mattergen | mattergen_base |
mtgn_2863305_Li1Mg4Rh3 | Li1 Mg4 Rh3 | Li2 Mg8 Rh6 | Cmmm | 65 | -0.000013 | 2025-12-15 06:57:39 | 1,064 | 3.671904 | 3.822834 | 3.965411 | 0.15093 | 0.142577 | 0.293507 | 0.293507 | -33.070886 | 3.796259 | 3.214788 | 3.15241 | -33.77121 | 0.004303 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.411489461209327, 0.0003027700860447, 0.0001239784489515], [-8.6296474295e-06, 5.0560223392802, -1.7522229154975555], [-0.000346562852443, 0.0322753541916521, 5.350717613352335]], "pbc": [true, true, true], "a": 4.4114... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4589171662588205, 0.0001710307046620179, 0.0002689457100813895], [-0.00022152242957253405, 5.141582992327452, -1.7958383679791734], [-0.00017866189557072092, 0.01987339120916171, 5.446544110172229]], "pbc": [true, tru... | 3.387819 | 3.796259 | [
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mtgn_1290204_Rb1Ca1Co1F6 | Rb1 Ca1 Co1 F6 | Rb1 Ca1 Co1 F6 | P312 | 149 | 0.0005 | 2025-12-15 05:31:47 | 1,064 | 1.574179 | 1.603867 | 1.60368 | 0.029688 | 0.000187 | 0.029501 | 0.029688 | -45.32139 | 0.006353 | 0.009508 | 0.009478 | -44.749733 | 0.007215 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.945031176317014, 0.005369751122742, 0.0013300758399104], [-0.0026530219740394, 4.81156773712601, -2.7826038058761666], [0.0002695883905965, 0.0055720676645245, 5.558862731649113]], "pbc": [true, true, true], "a": 5.94... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.010973777702854, 0.005903350640841541, 0.0014908840972306873], [-0.00236609680646356, 4.862286849398861, -2.812133533464528], [0.0004098084415101412, 0.005501004851327656, 5.617630318235213]], "pbc": [true, true, true... | 0.008446 | 0.009508 | [
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mtgn_1316689_Mn1Ag2Cl6 | Mn1 Ag2 Cl6 | Mn2 Ag4 Cl12 | C2/m | 12 | 0.000049 | 2025-12-15 03:16:18 | 1,064 | 2.294385 | 2.287093 | 2.203579 | 0.007293 | 0.083514 | 0.090806 | 0.090806 | -31.271591 | 0.529249 | 0.757359 | 1.184255 | -31.944145 | 0.058389 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.59241630829995, -0.0208693931249974, 2.41865123402503], [0.0820788799679552, 5.633341111454903, 3.371699763122238], [0.1335410439004193, -0.0101298700108141, 6.725423843629004]], "pbc": [true, true, true], "a": 6.0930... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.396268612042788, -0.02009739306348414, 2.380216000797001], [0.06040892863241281, 5.712608079785469, 3.3881967255494456], [0.08039246880723157, -0.012816884028328212, 6.76309290012933]], "pbc": [true, true, true], "a":... | 0.823621 | 1.184255 | [
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0.029... | 6 | 6 | 0.164946 | 0.047511 | 0.236457 | 0.082209 | mattergen | mattergen_base |
mtgn_2929875_Y4Tl2S2 | Y4 Tl2 S2 | Y4 Tl2 S2 | P2_1/m | 11 | 0.000664 | 2025-12-15 02:05:54 | 1,064 | 4.060872 | 4.872793 | 4.29047 | 0.811921 | 0.582323 | 0.229598 | 0.811921 | -47.536589 | 3.313439 | 3.093575 | 3.303776 | -48.285664 | 0.020269 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.692658623114465, -4.02223142741e-05, -0.7102691696328285], [-9.45485628313e-05, 5.260308373518576, -0.0009256162938977], [0.0395143016391919, 0.0018495727130095, 9.966228316727326]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7412633834732136, -5.222832087961134e-05, -0.7263621573012013], [-0.000165014687593026, 5.456828315481946, -0.0012291908315060422], [-0.02341463699952602, 0.001299398190230167, 9.8634570155383]], "pbc": [true, true, t... | 3.23693 | 3.313439 | [
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0.02... | 6 | 6 | 0.763314 | 2.596657 | 0.90623 | 2.703045 | mattergen | mattergen_base |
mtgn_3590123_Y4Ge1Te3 | Y4 Ge1 Te3 | Y8 Ge2 Te6 | Cmmm | 65 | 0.000001 | 2025-12-15 06:29:45 | 1,064 | 3.120758 | 2.822809 | 2.604705 | 0.297948 | 0.218105 | 0.516053 | 0.516053 | -50.157073 | 1.256634 | 1.848743 | 1.898891 | -50.418545 | 0.00116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.268344831281221, 0.0023376097386937, -0.0017927675641361], [-0.0022064940015828, 7.039399980930454, -2.447851289480913], [0.0017206183431683, 0.0045045097394687, 7.45396338336329]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3013675052708065, 0.001802399782734295, -0.0013303710298076593], [-0.003418824995104271, 7.110379408726724, -2.4690937592266304], [0.002569082123180032, 0.006541123212295494, 7.524373896194264]], "pbc": [true, true, t... | 1.668089 | 1.898891 | [
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0.057405713... | 1 | 1 | 0.209879 | 0.556111 | 0.232083 | 0.652831 | mattergen | mattergen_base |
mtgn_3236932_Y4C1S3 | Y4 C1 S3 | Y8 C2 S6 | Cmmm | 65 | 0.001181 | 2025-12-15 06:25:51 | 1,064 | 2.141874 | 1.875793 | 2.027591 | 0.266081 | 0.151798 | 0.114283 | 0.266081 | -60.949599 | 2.06408 | 1.928704 | 2.274275 | -60.908783 | 0.001026 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7740352730965823, 0.0010939692188465, 0.0004194135098579], [-0.001421333325039, 6.289230830045091, -2.150078455506135], [-0.0009517353677286, -0.0049202575370728, 6.6479987263404405]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.811094950493289, 0.0010266422101581827, 0.0005002150870032618], [-0.0016076143707897093, 6.342682222190731, -2.1619300032825493], [-0.0008263890367641488, 0.0010922172335749002, 6.702352907544172]], "pbc": [true, true... | 2.08902 | 2.274275 | [
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0.10460978... | 6 | 6 | 0.511503 | 0.924992 | 0.571976 | 0.973491 | mattergen | mattergen_base |
mtgn_786306_Mg2Zn1Au5 | Mg2 Zn1 Au5 | Mg2 Zn1 Au5 | P4/mmm | 123 | 0.001531 | 2025-12-15 03:34:47 | 1,064 | 2.286228 | 2.284754 | 4.25029 | 0.001474 | 1.965537 | 1.964063 | 1.965537 | -23.457704 | 6.227747 | 6.229358 | 7.234941 | -24.051199 | 0.002985 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.274470355884674, 0.0077283752985261, 2.70176109536e-05], [0.0061061589165964, 4.274797220480472, -0.0001085241102668], [0.0001868276550028, 0.0003050705319247, 7.365612918664254]], "pbc": [true, true, true], "a": 4.27... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.252573524511235, 0.0009277567249109815, 7.223064174291035e-06], [-0.0006849593381672764, 4.253203787174046, -5.69535891924421e-06], [0.00016817376338092963, 0.0005132410063972497, 7.748587658021705]], "pbc": [true, tr... | 6.564015 | 7.234941 | [
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0.04241407767... | 6 | 6 | 0.219896 | 0.330477 | 0.193667 | 0.340945 | mattergen | mattergen_base |
mtgn_861591_Cs1H2I5 | Cs1 H2 I5 | Cs1 H2 I5 | P1 | 1 | 0.005647 | 2025-12-15 02:20:02 | 1,064 | 2.41999 | 2.249968 | 1.956231 | 0.170021 | 0.293738 | 0.463759 | 0.463759 | -18.381826 | 0.025496 | 0.018911 | 0.006185 | -18.236313 | 0.042145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.486879518339252, 0.0959754265504607, -1.0151120370569573], [-2.8357211059478646, 6.9305300794048, -3.3257951701131234], [-0.2838779704747924, -0.3562785222788657, 7.932169675610997]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.7648811270859, 0.09601446878174132, -1.0101447986818923], [-2.9569536850541227, 6.7942479349328035, -3.3266757966469136], [-0.22795456052370114, -0.10283052080418165, 8.384867209428592]], "pbc": [true, true, true], "a... | 0.016864 | 0.025496 | [
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0.00978... | 6 | 6 | 0.241963 | 0.022661 | 0.234581 | 0.01978 | mattergen | mattergen_base |
mtgn_3455207_Y2Sc1Te4 | Y2 Sc1 Te4 | Y4 Sc2 Te8 | C2/m | 12 | 0.001805 | 2025-12-15 00:57:43 | 1,064 | 3.160113 | 3.401595 | 2.954691 | 0.241482 | 0.446904 | 0.205422 | 0.446904 | -41.098933 | 0.611402 | 0.618019 | 0.709364 | -41.33197 | 0.006257 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.091347895577029, 0.0015852681438078, -1.1170900563474337], [-0.932193097166566, 6.55636345450507, -3.4263735244169284], [0.0140059610959027, -0.0120547960819887, 8.115860602066006]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.113278365554419, 0.00046264091906109405, -1.1219160378878468], [-0.9335799470986018, 6.552584478593534, -3.4213378979094453], [0.05114961103846986, 0.08844540701195845, 8.286868114031218]], "pbc": [true, true, true], ... | 0.646262 | 0.709364 | [
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0.052476... | 1 | 1 | 0.392915 | 0.339855 | 0.418139 | 0.444822 | mattergen | mattergen_base |
mtgn_3663777_Cs1Te1Ir1O6 | Cs1 Te1 Ir1 O6 | Cs1 Te1 Ir1 O6 | P312 | 149 | -0.000007 | 2025-12-15 09:45:38 | 1,064 | 1.759964 | 1.759651 | 2.221329 | 0.000313 | 0.461678 | 0.461365 | 0.461678 | -52.17901 | 0.308501 | 0.308499 | 0.022419 | -52.205093 | 0.015731 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.29421445119163, -0.0004515364970202, -0.001903081971593], [-2.647593343634442, 4.586477812949718, -0.0032928716713401], [0.0015618095392859, 0.0035044421129654, 6.780948062768719]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.306843379806209, -0.000152501397721657, -0.001829799572199001], [-2.653649798488386, 4.596158051158493, -0.004688476917060949], [0.0016813941238643267, 0.0015289595980508893, 6.823445607955335]], "pbc": [true, true, t... | 0.213139 | 0.308501 | [
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mtgn_2882594_Ba1Tl1H6Ir1 | Ba1 Tl1 H6 Ir1 | Ba4 Tl4 H24 Ir4 | F-43m | 216 | -0.00006 | 2025-12-15 07:30:23 | 1,064 | 2.37023 | 2.370166 | 2.370588 | 0.000063 | 0.000422 | 0.000358 | 0.000422 | -36.41393 | 0.009429 | 0.009388 | 0.009365 | -36.543335 | 0.001217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.93450905543257, -0.0124348963505552, -2.823230525014249], [-3.26668831858507, 4.653129362607571, -0.0272150046461742], [-0.0087327053343706, 0.0091075061789778, 5.691140026206711]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.935167249587639, -0.00999417572593475, -2.821609038104226], [-3.2662353742449466, 4.653745454272169, -0.029671153796815074], [-0.006952517609591897, 0.0073525983603786186, 5.690984961203339]], "pbc": [true, true, true... | 0.009394 | 0.009429 | [
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mtgn_3151859_S2Cl7 | S2 Cl7 | S2 Cl7 | P-1 | 2 | 0.004386 | 2025-12-15 01:21:13 | 1,064 | 3.258169 | 3.044789 | 2.744331 | 0.21338 | 0.300458 | 0.513838 | 0.513838 | -21.638869 | 0.607673 | 0.488408 | 0.347352 | -21.97695 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.25296518589849, -0.7369961716936589, -0.4894845241755698], [1.779510009315183, 5.782361723813162, 0.8331615704765108], [-0.2883488166539364, 0.4519973653757594, 6.216542024765056]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.910930417274555, -0.014342367813663612, 0.20018252739393558], [2.7925926030398607, 6.542183338759225, 1.0934437928055145], [0.47558569971109615, 0.370195284577375, 7.308927509557228]], "pbc": [true, true, true], "a": ... | 0.481144 | 0.607673 | [
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mtgn_3408957_Rb2Bi4Pd2 | Rb2 Bi4 Pd2 | Rb4 Bi8 Pd4 | Cmcm | 63 | -0.00122 | 2025-12-15 05:15:15 | 1,064 | 2.946046 | 3.644212 | 4.342523 | 0.698165 | 0.698311 | 1.396476 | 1.396476 | -30.317969 | 3.097304 | 1.284009 | 1.255111 | -30.472149 | 0.032935 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.473018577469347, 0.0045279542407533, 0.0008012542386328], [-2.230859456126221, 7.022578900756621, -0.0108613462272029], [-0.0010198249934329, 0.0124847218158428, 7.929421451051593]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.520062761333182, 0.0015350327448567895, 0.0004933077430404383], [-2.259498806340008, 6.991558134094086, -0.008475668158271452], [-0.001676078654777367, 0.01553695042981027, 8.327993873829316]], "pbc": [true, true, tru... | 1.878808 | 3.097304 | [
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mtgn_609237_Ba2Hg1F6 | Ba2 Hg1 F6 | Ba4 Hg2 F12 | Immm | 71 | 0.00389 | 2025-12-15 02:19:17 | 1,064 | 1.709885 | 1.701089 | 1.703527 | 0.008795 | 0.002438 | 0.006358 | 0.008795 | -41.961456 | 0.002398 | 0.002146 | 0.002143 | -42.663185 | 0.004319 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.106052776530366, -0.0031629966588809, -1.251576596774434], [-0.7581441350059379, 5.486760921897022, -2.4869566831029597], [0.0078270763486672, -0.0156724052410706, 7.374560062297503]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.144234732861499, -0.002764672096451562, -1.263749198699329], [-0.7582850798773451, 5.494512409145067, -2.490235689765258], [-0.004258987336036112, -0.00735087989243512, 7.406374736242228]], "pbc": [true, true, true], ... | 0.002229 | 0.002398 | [
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mtgn_3489192_Rb1Tl1Ge1F6 | Rb1 Tl1 Ge1 F6 | Rb1 Tl1 Ge1 F6 | P312 | 149 | 0.006521 | 2025-12-15 08:40:33 | 1,064 | 1.554735 | 1.589969 | 1.589875 | 0.035234 | 0.000094 | 0.03514 | 0.035234 | -40.629384 | 0.001447 | 0.001572 | 0.001572 | -41.266869 | 0.007889 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9296342219631075, 0.0053917795341596, -0.0095890664806109], [-0.014459159173136, 5.397593374802171, 3.079061292162068], [0.0105096404571602, 0.0153879936738487, 6.229617565557781]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.979829203885308, 0.0026719491041250444, -0.00975792914785124], [-0.017685748073556194, 5.445835359546683, 3.105989146185983], [0.010509902823327727, 0.013543072293679577, 6.287562677105857]], "pbc": [true, true, true]... | 0.001531 | 0.001572 | [
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mtgn_3613254_Y4Bi1Sb1Te2 | Y4 Bi1 Sb1 Te2 | Y4 Bi1 Sb1 Te2 | P2/m | 10 | 0.000222 | 2025-12-15 06:36:40 | 1,064 | 2.343531 | 2.089462 | 1.833345 | 0.254069 | 0.256117 | 0.510187 | 0.510187 | -49.676341 | 0.806561 | 1.186908 | 1.375955 | -49.864861 | 0.003074 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.373329303765898, -4.93573034693e-05, -0.0007988596328651], [5.03349456875e-05, 7.097943326069585, -2.530409862329623], [0.0009703912920251, 0.0079785514917438, 7.605059771044129]], "pbc": [true, true, true], "a": 4.37... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.397496325797846, -0.00011274909113593177, -0.0007954722879421861], [-5.3930269495010137e-05, 7.209501687516404, -2.5416347304775115], [0.0009877152179613977, 0.007626702083694266, 7.63751453294144]], "pbc": [true, tru... | 1.123141 | 1.375955 | [
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mtgn_630903_Be3Zn1S4 | Be3 Zn1 S4 | Be3 Zn1 S4 | Pm | 6 | 0.005257 | 2025-12-15 10:21:54 | 1,064 | 2.446881 | 2.479985 | 2.465142 | 0.033105 | 0.014843 | 0.018262 | 0.033105 | -36.563843 | 0.005027 | 0.005262 | 0.005172 | -36.646881 | 0.001699 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5020879156930813, -0.0025428420929001, 0.0005685330160899], [0.0039391095903539, 5.794222775867615, 0.0027784466669298], [-0.0005878357527, 0.0016769229645799, 6.110068005977315]], "pbc": [true, true, true], "a": 3.50... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5301944249672084, -0.002610339022793926, 0.0008350275095835341], [0.003883202972218439, 5.828072840814329, 0.007507276598652865], [-0.00013425863274062826, 0.006640953647360753, 6.170785774856388]], "pbc": [true, true... | 0.005154 | 0.005262 | [
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mtgn_1377891_Ti6Si1Bi2 | Ti6 Si1 Bi2 | Ti6 Si1 Bi2 | P-62m | 189 | 0 | 2025-12-15 02:22:06 | 1,064 | 4.48201 | 5.165773 | 5.166162 | 0.683764 | 0.000389 | 0.684153 | 0.684153 | -62.853958 | 3.676454 | 4.361515 | 4.361758 | -63.660351 | 0.004865 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6693005206403235, -0.0039261172573658, -0.0001757083609064], [0.0064320420740202, 6.188056435586565, -3.5673948969209355], [0.0003605572615432, -0.0050731762797304, 7.141797627135411]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6644814086888027, -0.004171437272186567, -0.0001261636139168637], [0.006097228503486914, 6.321865302062515, -3.6433425985532524], [0.00046513184285272, -0.004570721956641998, 7.294904211273627]], "pbc": [true, true, t... | 4.133242 | 4.361758 | [
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mtgn_785790_Mg3Mo1N4 | Mg3 Mo1 N4 | Mg12 Mo4 N16 | Fmm2 | 42 | null | 2025-12-15 01:49:27 | 1,064 | 3.401241 | 3.564555 | 3.845525 | 0.163314 | 0.28097 | 0.444284 | 0.444284 | -54.024023 | 0.092407 | 0.115554 | 0.094655 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.018358667567977, -0.0195717205895471, -1.8427070382986273], [-0.9093014207076081, 3.9118945797975107, -1.8483468249546227], [0.0216421453136012, 0.0343112387047357, 5.261468701799736]], "pbc": [true, true, true], "a":... | null | 0.100872 | 0.115554 | null | [
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0.0767093... | null | 6 | null | null | 0.423178 | 0.00264 | mattergen | mattergen_base |
mtgn_639742_K1Cu2Cl4 | K1 Cu2 Cl4 | K2 Cu4 Cl8 | I-4 | 82 | -0.001959 | 2025-12-15 01:09:06 | 1,064 | 1.41171 | 1.401845 | 1.40347 | 0.009865 | 0.001625 | 0.00824 | 0.009865 | -22.559935 | 0.444213 | 0.416737 | 0.415363 | -23.327839 | 0.013426 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.66113542943523, -0.0159570138278339, -2.6015514049856785], [-3.344528036657367, 5.152375324884544, -1.03603898089891], [-0.015438118146105, 0.0458215790896773, 6.2265060732334225]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.748345389941118, -0.0008178141514452718, -2.630039587368285], [-3.386481169599473, 5.214278930478386, -1.056942080446528], [-0.008890442462808337, 0.042157494744127944, 6.309261508956225]], "pbc": [true, true, true], ... | 0.425438 | 0.444213 | [
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mtgn_3371706_Mg1Tl1Rh1F6 | Mg1 Tl1 Rh1 F6 | Mg1 Tl1 Rh1 F6 | P312 | 149 | 0.001215 | 2025-12-15 00:57:37 | 1,064 | 1.723055 | 1.723084 | 1.726249 | 0.000029 | 0.003165 | 0.003194 | 0.003194 | -42.563437 | 0.004353 | 0.004353 | 0.006025 | -42.989502 | 0.004959 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.345261137368772, -0.0015999122281418, 0.0047294253645648], [-2.6718603055179884, 4.630908500214668, 0.0012497117008371], [-0.0027920963183788, -0.0059812581769512, 6.179499013910587]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.38604288467628, -0.0018114451225746961, 0.004530888105998605], [-2.692418247279309, 4.6663240236430354, 0.001500546122981761], [-0.003053616539885081, -0.005833694563785239, 6.191199461790617]], "pbc": [true, true, tr... | 0.00491 | 0.006025 | [
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mtgn_3254293_Cs1Ti1In1F6 | Cs1 Ti1 In1 F6 | Cs1 Ti1 In1 F6 | P312 | 149 | 0.002256 | 2025-12-15 09:44:33 | 1,064 | 1.675653 | 1.844599 | 1.844762 | 0.168947 | 0.000163 | 0.169109 | 0.169109 | -48.435594 | 0.003431 | 0.012116 | 0.012115 | -49.436543 | 0.013179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.677111674294935, 0.0083009774348296, -0.0075530096245271], [-0.013082389005369, 5.5291808888464535, -3.207522283016079], [0.0063264223590069, 0.0137553114710992, 6.397150599127425]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.80352554405177, 0.00824072217601139, -0.008272321889967507], [-0.013262785430272492, 5.633975715136641, -3.2705355854803018], [0.005820593220470036, 0.01340448082826949, 6.52177184023035]], "pbc": [true, true, true], ... | 0.009221 | 0.012116 | [
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mtgn_3694396_Re1As1Pb1O6 | Re1 As1 Pb1 O6 | Re1 As1 Pb1 O6 | P3 | 143 | null | 2025-12-15 01:14:16 | 1,064 | 2.534566 | 3.294638 | 3.301233 | 0.760073 | 0.006595 | 0.766667 | 0.766667 | -62.769962 | 0.022864 | 0.067382 | 0.068111 | -62.869377 | 0.026885 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.013638417046902, 0.0021909444403508, -0.0096970345204855], [-0.0095736914705423, 4.7543207669064715, -2.71941406849705], [0.0112410542699366, -0.0189564803170361, 5.481785377334816]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.130195692042013, 0.006221862683475328, -0.010068630901057942], [-0.005715793502312336, 4.785012648207857, -2.7324917269982913], [0.011093787207187247, -0.009182439690442008, 5.525431385988711]], "pbc": [true, true, tr... | 0.052786 | 0.068111 | [
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... | 0 | 0 | 0.112659 | 0.005123 | 0.10749 | 0.006842 | mattergen | mattergen_base |
mtgn_3551023_Mn2H3O3F1 | Mn2 H3 O3 F1 | Mn2 H3 O3 F1 | P1 | 1 | 0.001003 | 2025-12-15 02:22:06 | 1,064 | 1.910644 | 1.898992 | 1.808098 | 0.011652 | 0.090893 | 0.102546 | 0.102546 | -56.770347 | 0.016146 | 0.013033 | 0.004425 | -55.60284 | 0.02946 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2844631758236043, -0.0067595131010576, -0.3312789284749152], [0.0537678900314245, 5.692418664473694, -0.301917605714781], [-0.0006561668734798, -0.0195306066864026, 4.639478405853267]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.329049475087098, -0.0020511816409837015, -0.3702669653791603], [0.062030812587041496, 5.7488535418659605, -0.34414889090558787], [-0.03152839781354517, -0.04107696553400616, 4.873748522431482]], "pbc": [true, true, tr... | 0.011201 | 0.016146 | [
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mtgn_778766_Y3In3Ga2Co1 | Y3 In3 Ga2 Co1 | Y3 In3 Ga2 Co1 | P-62m | 189 | 0.000006 | 2025-12-15 02:49:08 | 1,064 | 2.974575 | 4.976849 | 4.976328 | 2.002275 | 0.000521 | 2.001754 | 2.002275 | -44.493954 | 2.923712 | 2.828697 | 2.830219 | -45.482616 | 0.000639 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.328459945064682, -0.0007288790043472, -0.0002823112787273], [0.0008237485504701, 6.195539698923196, -3.5777932487908797], [4.05107095718e-05, 0.0006984880563639, 7.154581574063204]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.251273776735517, -0.0004266876677752268, -0.00021896675899333359], [0.0012144680120836006, 6.361914976324605, -3.6738324110484197], [0.00015586887843062585, 0.0001742729765086754, 7.345692699255318]], "pbc": [true, tr... | 2.860876 | 2.923712 | [
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mtgn_780288_Ba1Tl1Rh1F6 | Ba1 Tl1 Rh1 F6 | Ba1 Tl1 Rh1 F6 | P3m1 | 156 | 0.000493 | 2025-12-15 05:26:54 | 1,064 | 1.933015 | 1.952187 | 1.952289 | 0.019172 | 0.000102 | 0.019274 | 0.019274 | -44.144653 | 0.006777 | 0.005712 | 0.005711 | -44.628948 | 0.010724 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.629446677812269, -0.0009105060346137, -0.0010851367461892], [0.0007199625151991, 5.083916294203557, -2.9403947914895983], [-0.0015465675228484, 0.0061040526135319, 5.873425751381792]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.766521353315201, -0.0005639023337388819, -0.0002705115470908594], [0.0006077676473560835, 5.119665863823871, -2.9615272951930764], [-0.0005339423504741136, 0.0054106285739304654, 5.914364932845483]], "pbc": [true, tru... | 0.006067 | 0.006777 | [
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-0.077... | 6 | 6 | 0.160315 | 0.033855 | 0.154499 | 0.033303 | mattergen | mattergen_base |
mtgn_3499699_Ca3In2H2 | Ca3 In2 H2 | Ca6 In4 H4 | C2/m | 12 | 0.006926 | 2025-12-15 01:07:01 | 1,064 | 3.829288 | 4.442884 | 4.45924 | 0.613595 | 0.016356 | 0.629952 | 0.629952 | -20.937331 | 1.691907 | 2.154952 | 2.412182 | -21.413342 | 0.018873 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5819952734182983, -0.0016108681859189, -0.998462742972389], [-1.930013388889402, 6.187398192870989, 0.0677982136011547], [-0.0139277428099582, 0.0290414686668148, 6.872030396882744]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.749125507144767, 0.0051607004720193176, -1.0453990164115996], [-1.9895079372952549, 6.259042558676658, 0.13778455209583235], [-0.10878001565241309, 0.07745094635424773, 6.856966302432492]], "pbc": [true, true, true], ... | 2.086347 | 2.412182 | [
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mtgn_3448969_Mg1Mn1Cl6 | Mg1 Mn1 Cl6 | Mg1 Mn1 Cl6 | P312 | 149 | 0.000016 | 2025-12-15 04:18:22 | 1,064 | 2.555789 | 2.555906 | 2.415916 | 0.000117 | 0.13999 | 0.139873 | 0.13999 | -31.193837 | 0.048576 | 0.048554 | 0.038101 | -31.527977 | 0.038532 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.115113109051553, 0.0073938055175052, -0.0125453756648515], [-3.06330111850377, 5.291438479762963, -0.0046026631335804], [-0.0004928030543514, -0.0015693819007109, 5.97134215969428]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.222483678838525, 0.005329675718313872, -0.012117694080873879], [-3.1189866261194434, 5.384542153798595, -0.004599989114732453], [0.0011974368052531778, -0.00019866849675145254, 6.547900075519334]], "pbc": [true, true,... | 0.045077 | 0.048576 | [
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0.016394183... | 6 | 6 | 0.140987 | 0.003718 | 0.178169 | 0.039107 | mattergen | mattergen_base |
mtgn_2943220_Cs1Tl1Rh1F6 | Cs1 Tl1 Rh1 F6 | Cs1 Tl1 Rh1 F6 | P3m1 | 156 | 0.000661 | 2025-12-15 07:05:13 | 1,064 | 1.819193 | 1.816465 | 1.815304 | 0.002729 | 0.001161 | 0.00389 | 0.00389 | -39.202452 | 0.016271 | 0.040546 | 0.040351 | -39.701481 | 0.009154 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.211069708605023, -9.10936125441e-05, 0.0088108061816777], [-0.002691763944837, 5.301078351006319, 3.059887987595926], [-0.0122154729101427, 0.0036790086585441, 6.122850858057809]], "pbc": [true, true, true], "a": 5.21... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4248319125971625, -0.0023315697093171145, 0.010554194022436784], [-0.004145994933565289, 5.357863795493372, 3.0928381085007643], [-0.010779834795148774, 0.004212598060103367, 6.187935170974818]], "pbc": [true, true, t... | 0.032389 | 0.040546 | [
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mtgn_3274281_Na2Ag1F6 | Na2 Ag1 F6 | Na4 Ag2 F12 | C2 | 5 | 0.00074 | 2025-12-15 08:32:34 | 1,064 | 2.149909 | 2.335691 | 2.248447 | 0.185783 | 0.087245 | 0.098538 | 0.185783 | -32.085589 | 0.076213 | 0.08749 | 0.097534 | -32.33062 | 0.016563 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7112790848264625, 0.0030490124206403, 0.0014373099194986], [0.0045854966853889, 4.878685785206901, -2.6189629040114433], [0.0028553666484773, 0.0652196998727102, 5.533532612641807]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.970906829186315, 0.020716279276774694, 0.01121912798618171], [0.01733137780050151, 4.96396872381597, -2.694284968167911], [0.014430452518299932, 0.04237729569520168, 5.6480420056647045]], "pbc": [true, true, true], "a... | 0.087079 | 0.097534 | [
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-0.12... | 6 | 6 | 0.334215 | 0.529444 | 0.357752 | 0.557322 | mattergen | mattergen_base |
mtgn_3240895_Ba1Na2Sr5Ir1 | Ba1 Na2 Sr5 Ir1 | Ba2 Na4 Sr10 Ir2 | I4mm | 107 | 0.001426 | 2025-12-15 10:33:06 | 1,064 | 2.19696 | 2.197877 | 2.199842 | 0.000916 | 0.001965 | 0.002882 | 0.002882 | -22.489769 | 3.842855 | 3.721137 | 3.597486 | -22.719872 | 0.006005 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.263677238077231, -0.0160584945643828, -4.207147647934508], [-4.84609780008548, 6.854358795793218, 0.0277209379365926], [-0.0150026826000436, 0.011768491008944, 8.394417094755978]], "pbc": [true, true, true], "a": 8.39... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.370260075340701, -0.021243598709246414, -4.273062557648749], [-4.918352554079396, 6.9583602121628445, 0.0342305578477241], [-0.01789916988936855, 0.017516652839977026, 8.521310975884617]], "pbc": [true, true, true], "... | 3.720493 | 3.842855 | [
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-0.06361... | 6 | 6 | 0.65494 | 4.397579 | 0.617131 | 4.396772 | mattergen | mattergen_base |
mtgn_860415_Ba1Tl1Te1O5F1 | Ba1 Tl1 Te1 O5 F1 | Ba1 Tl1 Te1 O5 F1 | P1 | 1 | null | 2025-12-15 05:23:02 | 1,064 | 2.098112 | 2.1487 | 1.993053 | 0.050587 | 0.155647 | 0.10506 | 0.155647 | -48.110517 | 0.008674 | 0.010495 | 0.007702 | -48.548813 | 0.015501 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.679462367283009, 0.0153513025089947, -0.0595369685596121], [-2.8233944194785745, 4.978318249161559, -0.0259460170167156], [-0.0049663550171436, 0.0369791125326546, 5.600868276036035]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.613482692883789, -0.01115744836252325, -0.02750410204123915], [-2.8145530241813472, 5.0181796342742135, -0.07235187601586826], [0.027169571122080047, 0.003466003323083738, 5.639478893892843]], "pbc": [true, true, true... | 0.008957 | 0.010495 | [
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mtgn_752205_Ba1Zn1Cu1F6 | Ba1 Zn1 Cu1 F6 | Ba2 Zn2 Cu2 F12 | C2 | 5 | 0.00225 | 2025-12-15 04:01:41 | 1,064 | 1.629183 | 1.592207 | 1.595783 | 0.036976 | 0.003576 | 0.0334 | 0.036976 | -40.629056 | 0.011754 | 0.011148 | 0.004825 | -41.644726 | 0.004722 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3619284968439755, -0.0044511024635464, -0.1460704594042682], [-2.3847483456948, 4.804424705427465, -0.1450223759529271], [-0.0034991465108691, -0.0050933734921914, 5.618452027534465]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.374951455894916, 0.0032515536492715162, -0.1495601515415578], [-2.383668402195777, 4.817516929802843, -0.14998454445543938], [-0.006591212605639156, -0.011795283458089119, 5.639985964847085]], "pbc": [true, true, true... | 0.009243 | 0.011754 | [
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mtgn_2881821_Re2O5F1 | Re2 O5 F1 | Re4 O10 F2 | I4/mmm | 139 | -0.000253 | 2025-12-15 03:57:06 | 1,064 | 1.024837 | 2.126366 | 1.72694 | 1.101529 | 0.399426 | 0.702103 | 1.101529 | -64.774068 | 1.107786 | 0.315962 | 0.36527 | -65.090904 | 0.000308 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.666688557198546, 0.0209897869216739, 2.58221532510733], [1.4766875706126574, 4.426630616633666, 2.805963355155199], [0.0361437085087447, 0.0170042237095535, 5.444980300900329]], "pbc": [true, true, true], "a": 5.33350... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.677349008102053, 0.020835061208086317, 2.5877779442374775], [1.469772508351788, 4.448655274877168, 2.830164098862544], [0.026874964127207995, 0.03181737287036602, 5.473495354837829]], "pbc": [true, true, true], "a": 5... | 0.596339 | 1.107786 | [
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-0.07069... | 6 | 6 | 0.862201 | 0.401409 | 0.819998 | 0.375605 | mattergen | mattergen_base |
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