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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3609068_K2Cu1H6Pd1 | K2 Cu1 H6 Pd1 | K2 Cu1 H6 Pd1 | P-3m1 | 164 | 0.00855 | 2025-11-14 07:17:07 | 1,064 | 3.131402 | 1.648729 | 1.642374 | 1.482673 | 0.006355 | 1.489028 | 1.489028 | -32.502965 | 0.177428 | 0.079425 | 0.081193 | -33.032028 | 0.014754 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.907964025469698, 0.0010056208611297, 0.0079202153956021], [0.0001544674493055, 4.920598590910014, 2.8432517912055917], [0.00125665391784, -0.001830183569989, 5.683303796905238]], "pbc": [true, true, true], "a": 4.9079... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.907964025469698, 0.00100562086112966, 0.00792021539560206], [0.00015446744930549893, 4.920598590910014, 2.8432517912055917], [0.0012566539178400418, -0.0018301835699889558, 5.683303796905238]], "pbc": [true, true, tru... | 0.112682 | 0.177428 | [
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-0.058206... | 6 | 6 | 0.201629 | 0.484377 | 0.201163 | 0.467024 | mattergen | mattergen_base |
mtgn_1300917_K2Cd1Cl4 | K2 Cd1 Cl4 | K4 Cd2 Cl8 | C2 | 5 | 0.002822 | 2025-11-14 07:41:53 | 1,064 | 1.626808 | 1.659941 | 1.658977 | 0.033133 | 0.000964 | 0.032169 | 0.033133 | -21.298941 | 0.001813 | 0.001988 | 0.002019 | -21.572687 | 0.013059 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5712932927703624, 0.0081188204521215, -1.338331762779289], [-1.3103193315874142, 6.303026603702038, -4.337564405054709], [-0.0242690621945018, 0.0364484622225218, 8.283291620349015]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5712932927703624, 0.008118820452121502, -1.338331762779289], [-1.3103193315874142, 6.303026603702038, -4.337564405054709], [-0.024269062194501777, 0.03644846222252183, 8.283291620349015]], "pbc": [true, true, true], "... | 0.00194 | 0.002019 | [
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-0.04... | 6 | 6 | 0.060258 | 0.037651 | 0.060413 | 0.038512 | mattergen | mattergen_base |
mtgn_649330_K2Cd1Pb1O4 | K2 Cd1 Pb1 O4 | K4 Cd2 Pb2 O8 | I-4 | 82 | 0.005044 | 2025-11-14 07:33:28 | 1,064 | 2.42067 | 2.393388 | 2.376652 | 0.027281 | 0.016737 | 0.044018 | 0.044018 | -35.601466 | 0.136904 | 0.14563 | 0.151242 | -36.042175 | 0.003805 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.308226016346634, -0.0506155406296203, -2.8971334363372434], [-3.4102868272663005, 4.984119234597898, -0.2392289577660145], [-0.0287326435621345, 0.0359896739897506, 6.045972363332612]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.308226016346634, -0.05061554062962035, -2.8971334363372434], [-3.4102868272663005, 4.984119234597898, -0.2392289577660145], [-0.028732643562134477, 0.03598967398975063, 6.045972363332612]], "pbc": [true, true, true], ... | 0.144592 | 0.151242 | [
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-0.090... | 0 | 0 | 0.090012 | 0.057419 | 0.089417 | 0.063627 | mattergen | mattergen_base |
mtgn_606905_K2Ca1Re1O5F1 | K2 Ca1 Re1 O5 F1 | K4 Ca2 Re2 O10 F2 | I4mm | 107 | null | 2025-11-14 07:58:28 | 1,064 | 2.254997 | 2.207713 | 2.136088 | 0.047285 | 0.071625 | 0.11891 | 0.11891 | -65.496635 | 0.010643 | 0.009761 | 0.008403 | -65.800163 | 0.004824 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.140481875246653, -0.0042471171718683, -2.8580721673146456], [-1.589190763546171, 4.887285293091384, -2.8592197721344137], [0.0163727247688009, 0.0243935795808486, 6.077674190475872]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.140481875246653, -0.004247117171868281, -2.8580721673146456], [-1.589190763546171, 4.887285293091384, -2.8592197721344137], [0.016372724768800945, 0.024393579580848607, 6.077674190475872]], "pbc": [true, true, true], ... | 0.009602 | 0.010643 | [
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-0.052... | 6 | 6 | 0.564055 | 0.089466 | 0.569401 | 0.090982 | mattergen | mattergen_base |
mtgn_2934874_K2Na1Bi1Br6 | K2 Na1 Bi1 Br6 | K6 Na3 Bi3 Br18 | R3 | 146 | 0.000874 | 2025-11-14 04:24:14 | 1,064 | 1.890987 | 1.892018 | 1.883382 | 0.001031 | 0.008635 | 0.007604 | 0.008635 | -30.637175 | 0.005579 | 0.005602 | 0.005442 | -30.612984 | 0.006065 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.040812624047689, -0.0009451127858311, -3.2338015492518464], [-4.250641458785274, 6.476403535767474, 0.0050131408792146], [-0.0065815686384132, -0.0043289721337593, 9.284598121198215]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.040812624047689, -0.0009451127858310691, -3.2338015492518464], [-4.250641458785274, 6.476403535767474, 0.005013140879214562], [-0.006581568638413241, -0.004328972133759295, 9.284598121198215]], "pbc": [true, true, tru... | 0.005541 | 0.005602 | [
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-0.01... | 6 | 6 | 0.119119 | 0.038781 | 0.119717 | 0.039141 | mattergen | mattergen_base |
mtgn_3164266_K1As2O6 | K1 As2 O6 | K1 As2 O6 | P-31m | 162 | 0.006427 | 2025-11-14 09:45:06 | 1,064 | 0.992256 | 0.993975 | 1.476632 | 0.001719 | 0.482657 | 0.484376 | 0.484376 | -50.659967 | 0.556661 | 0.555145 | 0.217353 | -51.015732 | 0.005869 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.937510846010201, -0.00012532991533, 0.0044040665458609], [-2.4683988759380155, 4.276528886281998, 0.0001701488391676], [-0.0028535572522729, -0.0029854488400203, 6.239540375831278]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.937510846010201, -0.00012532991533001987, 0.004404066545860905], [-2.4683988759380155, 4.276528886281998, 0.00017014883916755875], [-0.002853557252272935, -0.0029854488400202577, 6.239540375831278]], "pbc": [true, tru... | 0.443053 | 0.556661 | [
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-0.1574... | 0 | 0 | 0.081888 | 0.070054 | 0.083796 | 0.071657 | mattergen | mattergen_base |
mtgn_3457832_K2Li1Ir1Cl6 | K2 Li1 Ir1 Cl6 | K2 Li1 Ir1 Cl6 | P-3m1 | 164 | 0.000135 | 2025-11-14 05:15:22 | 1,064 | 1.94392 | 1.911287 | 1.911522 | 0.032633 | 0.000235 | 0.032398 | 0.032633 | -37.494124 | 0.005144 | 0.004212 | 0.004211 | -37.596668 | 0.023645 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.192132456094944, -0.0008563176641623, -0.0048304602112578], [-0.0039138473341827, 6.01732157626857, -3.47855310014018], [0.006151279519104, 0.0044717088730375, 6.950442396666339]], "pbc": [true, true, true], "a": 6.19... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.192132456094944, -0.000856317664162309, -0.0048304602112577665], [-0.00391384733418273, 6.01732157626857, -3.47855310014018], [0.00615127951910402, 0.004471708873037517, 6.950442396666339]], "pbc": [true, true, true],... | 0.004522 | 0.005144 | [
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0.009809676... | 6 | 6 | 0.177716 | 0.06205 | 0.173974 | 0.062805 | mattergen | mattergen_base |
mtgn_1361342_K2Au1Cl3 | K2 Au1 Cl3 | K4 Au2 Cl6 | C2/m | 12 | 0.001006 | 2025-11-14 08:49:40 | 1,064 | 1.688995 | 1.650334 | 1.711433 | 0.038661 | 0.061099 | 0.022438 | 0.061099 | -19.132452 | 0.002013 | 0.001848 | 0.002103 | -19.341433 | 0.01542 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.510028021210039, 0.0215854575955244, 1.3303036161592252], [2.109779471537427, 3.9863639402819704, 1.32798005726269], [-0.250068755259905, -0.1481488812986438, 11.614786139313225]], "pbc": [true, true, true], "a": 4.70... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.510028021210039, 0.021585457595524406, 1.3303036161592252], [2.109779471537427, 3.9863639402819704, 1.32798005726269], [-0.250068755259905, -0.14814888129864381, 11.614786139313225]], "pbc": [true, true, true], "a": 4... | 0.001988 | 0.002103 | [
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0.002160... | 6 | 6 | 0.104999 | 0.060366 | 0.104933 | 0.05974 | mattergen | mattergen_base |
mtgn_668207_K2Al1In1O4 | K2 Al1 In1 O4 | K4 Al2 In2 O8 | I-4 | 82 | 0.005721 | 2025-11-14 08:58:56 | 1,064 | 1.822255 | 1.818685 | 1.815355 | 0.00357 | 0.00333 | 0.0069 | 0.0069 | -44.326837 | 0.003841 | 0.003904 | 0.003939 | -44.702713 | 0.005796 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.985104223912318, -0.0018427270691891, -2.8922192321410836], [-1.673055565429973, 4.697441939742415, -2.8890487545854726], [0.0015009953761168, -0.0003305229750652, 5.746191335941819]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.985104223912318, -0.0018427270691891468, -2.8922192321410836], [-1.673055565429973, 4.697441939742415, -2.8890487545854726], [0.001500995376116844, -0.00033052297506516525, 5.746191335941819]], "pbc": [true, true, tru... | 0.003895 | 0.003939 | [
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mtgn_645981_K4Hg2Te4 | K4 Hg2 Te4 | K4 Hg2 Te4 | Pbam | 55 | 0.00013 | 2025-11-14 06:28:39 | 1,064 | 2.083932 | 3.154587 | 2.519242 | 1.070655 | 0.635345 | 0.43531 | 1.070655 | -24.480239 | 0.008398 | 0.044903 | 0.029632 | -25.158945 | 0.01907 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.868410697607609, -0.005095594739356, -0.0004234031536717], [0.0076440250785095, 8.361061797809144, 0.0075369235022999], [0.0009438689754087, -0.0078716831478984, 9.872838288300054]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.868989204043874, -0.005009880807988906, -0.00042497787965645195], [0.007795517584624257, 8.364296283033934, 0.007481149873014785], [0.0009404901966154807, -0.007939656706055401, 9.871829265373998]], "pbc": [true, true... | 0.027644 | 0.044903 | [
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0.025... | 1 | 1 | 0.664231 | 0.178454 | 0.709621 | 0.193779 | mattergen | mattergen_base |
mtgn_643818_K2Na4S3 | K2 Na4 S3 | K4 Na8 S6 | Amm2 | 38 | 0.004644 | 2025-11-14 04:22:46 | 1,064 | 2.057367 | 2.069823 | 2.078358 | 0.012456 | 0.008535 | 0.020991 | 0.020991 | -29.142215 | 0.007777 | 0.008262 | 0.008492 | -29.167252 | 0.006868 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.493199832529717, 0.0009437285840121, -0.0004341053471841], [-0.0019155632551475, 6.540434920929346, -3.828346412920247], [0.0023655780599571, -0.0159287755813508, 7.468298388419319]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.493199832529717, 0.0009437285840120823, -0.000434105347184089], [-0.0019155632551475297, 6.540434920929346, -3.828346412920247], [0.0023655780599571123, -0.01592877558135083, 7.468298388419319]], "pbc": [true, true, t... | 0.008177 | 0.008492 | [
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-0.00... | 6 | 6 | -0.074877 | 0.01425 | -0.074397 | 0.015282 | mattergen | mattergen_base |
mtgn_866117_K2Na2Tl2S3 | K2 Na2 Tl2 S3 | K4 Na4 Tl4 S6 | C2/m | 12 | 0.001129 | 2025-11-14 04:39:47 | 1,064 | 2.636385 | 2.050634 | 2.457351 | 0.585751 | 0.406716 | 0.179035 | 0.585751 | -29.093948 | 0.035029 | 0.251995 | 0.021731 | -29.55162 | 0.025787 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.394371067118574, -0.0033273559356893, -1.2724469022438438], [-0.2225516047608459, 7.4893473361687875, -0.7863633893308175], [-0.0057317917696589, 0.1815566334534743, 8.203643366492402]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.394371067118574, -0.003327355935689333, -1.2724469022438438], [-0.22255160476084587, 7.4893473361687875, -0.7863633893308175], [-0.005731791769658883, 0.18155663345347428, 8.203643366492402]], "pbc": [true, true, true... | 0.102918 | 0.251995 | [
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mtgn_3069186_K1Ru2O6 | K1 Ru2 O6 | K1 Ru2 O6 | P-31m | 162 | -0.000014 | 2025-11-14 09:21:43 | 1,064 | 2.166582 | 2.16681 | 2.467739 | 0.000228 | 0.300929 | 0.301157 | 0.301157 | -59.290603 | 2.689029 | 2.690384 | 0.245224 | -59.102551 | 0.030174 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.332126301569987, 0.001083345098963, 0.0005017786597088], [-2.6671527522727363, 4.617022684131294, -0.0019476344098959], [-2.9922469188e-06, 0.0033989359986794, 5.745602584907964]], "pbc": [true, true, true], "a": 5.33... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.332126301569987, 0.0010833450989630351, 0.0005017786597088032], [-2.6671527522727363, 4.617022684131294, -0.001947634409895908], [-2.9922469188445563e-06, 0.003398935998679392, 5.745602584907964]], "pbc": [true, true,... | 1.874879 | 2.690384 | [
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mtgn_1283656_K2Li1V1O4 | K2 Li1 V1 O4 | K4 Li2 V2 O8 | I-4 | 82 | 0.003292 | 2025-11-14 05:13:26 | 1,064 | 1.939206 | 1.932128 | 1.927568 | 0.007078 | 0.00456 | 0.011638 | 0.011638 | -50.45505 | 0.004435 | 0.004373 | 0.004332 | -47.421284 | 0.008697 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9268278029040955, -0.0096061637488332, -2.692647430474264], [-3.191064491897113, 4.608849527599542, -0.2285851942454666], [-0.0083721478628833, 0.0161315294587661, 5.610993593509868]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9268278029040955, -0.009606163748833158, -2.692647430474264], [-3.191064491897113, 4.608849527599542, -0.2285851942454666], [-0.008372147862883265, 0.016131529458766114, 5.610993593509868]], "pbc": [true, true, true],... | 0.00438 | 0.004435 | [
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mtgn_3623316_K2Ca1Mg2S4 | K2 Ca1 Mg2 S4 | K4 Ca2 Mg4 S8 | C2/m | 12 | -0.000176 | 2025-11-14 08:09:13 | 1,064 | 2.076903 | 2.082554 | 2.062553 | 0.005651 | 0.020001 | 0.01435 | 0.020001 | -37.250704 | 0.005248 | 0.00557 | 0.005018 | -37.519176 | 0.007819 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.049062058388019, 0.0002605399631542, -1.0027939838555555], [-0.0119998048865642, 6.613550377933155, -0.0463854523669461], [-0.0066310848524944, -0.0099476574503192, 8.647768516964316]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.049062058388019, 0.00026053996315422457, -1.0027939838555555], [-0.011999804886564155, 6.613550377933155, -0.04638545236694611], [-0.00663108485249438, -0.009947657450319239, 8.647768516964316]], "pbc": [true, true, t... | 0.005279 | 0.00557 | [
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0.030... | 6 | 6 | 0.034023 | 0.014573 | 0.034533 | 0.015061 | mattergen | mattergen_base |
mtgn_1030469_K2Ba1S2 | K2 Ba1 S2 | K6 Ba3 S6 | R-3m | 166 | 0.006196 | 2025-11-14 08:35:16 | 1,064 | 2.029786 | 2.020891 | 2.303573 | 0.008895 | 0.282682 | 0.273787 | 0.282682 | -19.083957 | 0.108312 | 0.110001 | 0.073126 | -19.542711 | 0.015235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.563333098772653, -0.000892245392339, 0.9651098861517059], [2.1798994655178876, 4.0096507884295916, 0.9618097329582082], [0.0121171566007468, 0.0065426589512861, 11.338229494892438]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.563333098772653, -0.0008922453923389771, 0.9651098861517059], [2.1798994655178876, 4.0096507884295916, 0.9618097329582082], [0.01211715660074681, 0.006542658951286143, 11.338229494892438]], "pbc": [true, true, true], ... | 0.097146 | 0.110001 | [
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mtgn_789282_K4Cd2Sb4 | K4 Cd2 Sb4 | K8 Cd4 Sb8 | C2/m | 12 | 0.003842 | 2025-11-14 07:41:11 | 1,064 | 3.380714 | 4.405591 | 3.78915 | 1.024877 | 0.616441 | 0.408436 | 1.024877 | -26.060208 | 0.747549 | 1.388429 | 0.950662 | -26.413376 | 0.019139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.02896273922295, 0.000814382800013, 1.2780073256505315], [2.4868563352316775, 6.323024467724264, 0.7481941415671162], [-0.1081278353857049, 0.1593505723615626, 10.960543918802498]], "pbc": [true, true, true], "a": 5.18... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.02896273922295, 0.0008143828000129906, 1.2780073256505315], [2.4868563352316775, 6.323024467724264, 0.7481941415671162], [-0.10812783538570495, 0.1593505723615626, 10.960543918802498]], "pbc": [true, true, true], "a":... | 1.02888 | 1.388429 | [
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-0.034157... | 1 | 1 | 0.986716 | 0.581892 | 0.987282 | 0.586819 | mattergen | mattergen_base |
mtgn_3539848_K2Mg1Si1O4 | K2 Mg1 Si1 O4 | K4 Mg2 Si2 O8 | I-4 | 82 | 0.000542 | 2025-11-14 04:38:38 | 1,064 | 1.657921 | 1.658645 | 1.659247 | 0.000724 | 0.000603 | 0.001326 | 0.001326 | -48.430942 | 0.001327 | 0.001296 | 0.001296 | -48.442898 | 0.005645 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.810343170268656, -0.0199610525942616, -2.784544020463004], [-3.217230646643713, 4.558535586981853, -0.013104892853722], [0.0014268337943658, 0.0090492774307064, 5.578793308100462]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.810343170268656, -0.019961052594261553, -2.784544020463004], [-3.217230646643713, 4.558535586981853, -0.013104892853721985], [0.0014268337943657966, 0.00904927743070643, 5.578793308100462]], "pbc": [true, true, true],... | 0.001306 | 0.001327 | [
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mtgn_3579406_Cs1K1Bi1F6 | Cs1 K1 Bi1 F6 | Cs1 K1 Bi1 F6 | P312 | 149 | 0.00082 | 2025-11-14 10:23:56 | 1,064 | 1.547294 | 1.562855 | 1.563016 | 0.015561 | 0.00016 | 0.015721 | 0.015721 | -38.80919 | 0.004362 | 0.004159 | 0.004191 | -39.464542 | 0.006705 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.177459533823028, 0.0026140926169828, -0.0018806614874069], [0.0012228451744751, 5.783586328346317, 3.3310654678621043], [0.0025343381145287, 0.0063031592370482, 6.675575687105962]], "pbc": [true, true, true], "a": 6.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.177459533823028, 0.0026140926169827537, -0.0018806614874068931], [0.0012228451744750676, 5.783586328346317, 3.3310654678621043], [0.0025343381145287126, 0.006303159237048174, 6.675575687105962]], "pbc": [true, true, t... | 0.004237 | 0.004362 | [
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... | 6 | 6 | 0.068696 | 0.019775 | 0.066909 | 0.018552 | mattergen | mattergen_base |
mtgn_3378589_K1Rh2S4 | K1 Rh2 S4 | K2 Rh4 S8 | C2/m | 12 | 0.001324 | 2025-11-14 09:23:47 | 1,064 | 3.303503 | 3.26751 | 2.500225 | 0.035993 | 0.767285 | 0.803278 | 0.803278 | -36.313291 | 0.318011 | 0.502814 | 0.175284 | -36.743301 | 0.006538 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.531159874501772, 0.0017540678371501, -0.8886698977449492], [-0.1878642994267024, 6.106867838020963, -0.7364727862377433], [-0.0206980621640507, 0.0197481048861568, 7.384967734865614]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.531159874501772, 0.0017540678371500702, -0.8886698977449492], [-0.1878642994267024, 6.106867838020963, -0.7364727862377433], [-0.020698062164050714, 0.01974810488615684, 7.384967734865614]], "pbc": [true, true, true],... | 0.332036 | 0.502814 | [
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0.104718... | 6 | 6 | 1.009569 | 0.205459 | 1.010987 | 0.207259 | mattergen | mattergen_base |
mtgn_3398072_Cs1K2Sb1O4 | Cs1 K2 Sb1 O4 | Cs2 K4 Sb2 O8 | I-42m | 121 | 0.000966 | 2025-11-14 10:33:23 | 1,064 | 1.763069 | 1.761111 | 1.75881 | 0.001958 | 0.002301 | 0.004259 | 0.004259 | -39.58671 | 0.003488 | 0.003492 | 0.003497 | -39.67474 | 0.006368 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.642503653624841, -0.0053410273257084, -3.278476990086171], [-1.9188706788471714, 5.304233411527441, -3.2816734222949147], [-0.0648802131041606, -0.089715278548489, 6.364215604277671]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.642503653624841, -0.005341027325708428, -3.278476990086171], [-1.9188706788471714, 5.304233411527441, -3.2816734222949147], [-0.06488021310416064, -0.08971527854848903, 6.364215604277671]], "pbc": [true, true, true], ... | 0.003492 | 0.003497 | [
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mtgn_3568914_K2Co1H6Pd1 | K2 Co1 H6 Pd1 | K2 Co1 H6 Pd1 | P-3m1 | 164 | 0.00367 | 2025-11-14 07:18:38 | 1,064 | 3.350622 | 1.376471 | 1.376899 | 1.974151 | 0.000429 | 1.973722 | 1.974151 | -36.273718 | 1.087918 | 0.17712 | 0.177065 | -36.496651 | 0.005837 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.978684388454515, -0.0004598882108355, 0.0015291726573558], [0.0043244606811924, 4.943769814638859, -2.8486260268766994], [-0.0036793857070605, -0.0042211544815743, 5.7055092796858595]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.978684388454515, -0.0004598882108354822, 0.001529172657355797], [0.0043244606811924475, 4.943769814638859, -2.8486260268766994], [-0.0036793857070605155, -0.004221154481574257, 5.7055092796858595]], "pbc": [true, true... | 0.480701 | 1.087918 | [
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mtgn_3322494_K2In1Ga1S4 | K2 In1 Ga1 S4 | K4 In2 Ga2 S8 | I-42m | 121 | 0.00656 | 2025-11-14 05:44:31 | 1,064 | 2.31648 | 2.423137 | 2.343156 | 0.106657 | 0.07998 | 0.026677 | 0.106657 | -31.67799 | 0.00885 | 0.009595 | 0.009069 | -32.044136 | 0.002653 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2383584912024155, 0.0097987104652836, -1.670910327495554], [-3.6758488059398324, 5.043425304935174, -1.6724551698826253], [-0.0014121101895484, -0.0064442177083908, 6.4501936453625754]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2383584912024155, 0.009798710465283576, -1.670910327495554], [-3.6758488059398324, 5.043425304935174, -1.6724551698826253], [-0.0014121101895483697, -0.00644421770839076, 6.4501936453625754]], "pbc": [true, true, true... | 0.009171 | 0.009595 | [
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mtgn_2946860_K2Ca1Zn2Te4 | K2 Ca1 Zn2 Te4 | K4 Ca2 Zn4 Te8 | Cm | 8 | 0.002512 | 2025-11-14 08:04:42 | 1,064 | 2.764235 | 2.527112 | 2.728039 | 0.237123 | 0.200927 | 0.036196 | 0.237123 | -27.275993 | 0.044642 | 0.017134 | 0.024376 | -27.697334 | 0.006739 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.32723997505726, 0.0011345052296954, -1.1361527863781131], [-0.4004430446821813, 8.066553729025454, -1.5245703641634047], [0.0239459626242306, -0.0840831654013506, 8.905653819103785]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.32723997505726, 0.0011345052296954257, -1.1361527863781131], [-0.4004430446821813, 8.066553729025454, -1.5245703641634047], [0.02394596262423056, -0.08408316540135055, 8.905653819103785]], "pbc": [true, true, true], "... | 0.028717 | 0.044642 | [
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mtgn_2888474_K4Bi4Pt2 | K4 Bi4 Pt2 | K4 Bi4 Pt2 | Cmmm | 65 | -0.000944 | 2025-11-14 08:22:43 | 1,064 | 4.243882 | 3.535785 | 2.010614 | 0.708097 | 1.525171 | 2.233268 | 2.233268 | -35.145738 | 1.485374 | 0.255884 | 0.189917 | -35.59816 | 0.008588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.515352778386522, -0.0037022606278973, 0.0037988010941456], [0.0060412662949878, 7.495979048435366, 0.0115700590912714], [-0.0081639144758735, -0.0174959989335353, 10.798961254010461]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.515352778386522, -0.003702260627897266, 0.0037988010941455556], [0.006041266294987776, 7.495979048435366, 0.01157005909127143], [-0.008163914475873472, -0.01749599893353535, 10.798961254010461]], "pbc": [true, true, t... | 0.643725 | 1.485374 | [
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mtgn_3051228_Cs1K1Na1Sc1F6 | Cs1 K1 Na1 Sc1 F6 | Cs3 K3 Na3 Sc3 F18 | R3 | 146 | null | 2025-11-14 10:08:36 | 1,064 | 1.488859 | 1.489127 | 1.48812 | 0.000269 | 0.001008 | 0.000739 | 0.001008 | -53.134753 | 0.000772 | 0.000772 | 0.000806 | -53.644211 | 0.005165 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.439938593135964, 0.0045667009640156, -2.771632607966431], [-3.436470117567752, 5.047753087582476, -0.0096919930697205], [0.0324449687355965, 0.0328103185772517, 6.787625134533895]], "pbc": [true, true, true], "a": 6.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.439938593135964, 0.004566700964015646, -2.771632607966431], [-3.436470117567752, 5.047753087582476, -0.009691993069720482], [0.03244496873559654, 0.03281031857725166, 6.787625134533895]], "pbc": [true, true, true], "a... | 0.000784 | 0.000806 | [
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mtgn_3159637_K2Li2Ce1O4 | K2 Li2 Ce1 O4 | K4 Li4 Ce2 O8 | C2/m | 12 | 0.002423 | 2025-11-14 06:10:22 | 1,064 | 2.046378 | 1.912648 | 2.082923 | 0.13373 | 0.170274 | 0.036545 | 0.170274 | -51.814196 | 0.00799 | 0.004889 | 0.00821 | -51.824547 | 0.014815 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4439382515477477, -0.0010604905043479, 0.9600136924327127], [1.563972905248981, 6.15573187331003, 1.0568714632794274], [-0.0157905636044825, 0.0088189541419274, 6.714278066239304]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4439382515477477, -0.0010604905043479454, 0.9600136924327127], [1.563972905248981, 6.15573187331003, 1.0568714632794274], [-0.01579056360448251, 0.008818954141927408, 6.714278066239304]], "pbc": [true, true, true], "a... | 0.007029 | 0.00821 | [
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mtgn_3299283_K2Ir1F6 | K2 Ir1 F6 | K2 Ir1 F6 | P312 | 149 | 0.002288 | 2025-11-14 07:06:04 | 1,064 | 1.527811 | 1.559732 | 1.559956 | 0.031921 | 0.000224 | 0.032146 | 0.032146 | -41.083191 | 0.010243 | 0.007982 | 0.007949 | -41.886482 | 0.009493 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.437406840075818, 0.0111411048430985, -0.0049705492902861], [-0.0123555960431637, 5.373364330626281, -3.1045152071069926], [0.0059336908765875, 0.0018237303387339, 6.208905468251672]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.437406840075818, 0.011141104843098536, -0.004970549290286126], [-0.012355596043163686, 5.373364330626281, -3.1045152071069926], [0.0059336908765874885, 0.0018237303387339471, 6.208905468251672]], "pbc": [true, true, t... | 0.008725 | 0.010243 | [
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mtgn_3293559_K2Cd2O3 | K2 Cd2 O3 | K4 Cd4 O6 | C2/m | 12 | 0.00113 | 2025-11-14 07:52:00 | 1,064 | 2.126912 | 2.448961 | 2.341002 | 0.32205 | 0.107959 | 0.214091 | 0.32205 | -26.277207 | 0.100263 | 0.233262 | 0.208308 | -26.760279 | 0.006161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7614079966180247, 0.000583055679188, -0.0001009877636409], [-1.8814003124532406, 5.717176978380976, -3.653708362310655], [-5.61087326298e-05, -0.0509927987213692, 6.411968843263035]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7614079966180247, 0.0005830556791880245, -0.0001009877636409163], [-1.8814003124532406, 5.717176978380976, -3.653708362310655], [-5.6108732629827104e-05, -0.05099279872136922, 6.411968843263035]], "pbc": [true, true, ... | 0.180611 | 0.233262 | [
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... | 0 | 0 | 0.095001 | 0.006907 | 0.094181 | 0.006675 | mattergen | mattergen_base |
mtgn_3451588_K2Ga2Te3 | K2 Ga2 Te3 | K4 Ga4 Te6 | C2/m | 12 | 0.003287 | 2025-11-14 07:04:36 | 1,064 | 2.762567 | 3.567933 | 3.004154 | 0.805366 | 0.563779 | 0.241587 | 0.805366 | -22.141787 | 0.652744 | 1.049641 | 0.454138 | -22.494469 | 0.010377 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.218266822451631, -0.0483789101060022, -1.2869757130956472], [-2.0776282447177703, 6.154248631131977, -2.5858373593886887], [-0.0391597104025957, 0.0157473916457444, 7.999865639685241]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.218266822451631, -0.048378910106002176, -1.2869757130956472], [-2.0776282447177703, 6.154248631131977, -2.5858373593886887], [-0.03915971040259569, 0.015747391645744367, 7.999865639685241]], "pbc": [true, true, true],... | 0.718841 | 1.049641 | [
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0.0085584... | 1 | 1 | 0.274129 | 0.086118 | 0.279725 | 0.082348 | mattergen | mattergen_base |
mtgn_3515047_K2Ca1Be2Te4 | K2 Ca1 Be2 Te4 | K4 Ca2 Be4 Te8 | C2/m | 12 | null | 2025-11-14 08:11:07 | 1,064 | 2.597718 | 2.570115 | 2.46588 | 0.027602 | 0.104235 | 0.131837 | 0.131837 | -31.785465 | 0.018343 | 0.01389 | 0.012835 | -32.032562 | 0.013057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255950252163543, -0.0013029915224783, 0.0002820520032218], [-2.123531042107906, 7.811849942984748, -2.8991596790343954], [-0.0002623219212868, -0.0081908731634357, 8.56263484547396]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255950252163543, -0.0013029915224783354, 0.0002820520032217876], [-2.123531042107906, 7.811849942984748, -2.8991596790343954], [-0.00026232192128681646, -0.008190873163435735, 8.56263484547396]], "pbc": [true, true, t... | 0.015023 | 0.018343 | [
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0.026889298... | 1 | 1 | 0.272577 | -0.016364 | 0.27216 | -0.017961 | mattergen | mattergen_base |
mtgn_3370284_K2Hf1Hg1I6 | K2 Hf1 Hg1 I6 | K6 Hf3 Hg3 I18 | R-3 | 148 | 0.001927 | 2025-11-14 06:31:06 | 1,064 | 2.006816 | 2.007114 | 2.0031 | 0.000299 | 0.004014 | 0.003715 | 0.004014 | -31.840004 | 0.010415 | 0.010388 | 0.010509 | -32.06953 | 0.00971 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.834414376260311, -0.0165177828449789, 3.595363257905774], [4.762318499079695, 7.173645967838849, -0.011824503814523], [0.1958623823118433, -0.1182222153924743, 9.923906896062345]], "pbc": [true, true, true], "a": 8.62... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.834414376260311, -0.016517782844978898, 3.595363257905774], [4.762318499079695, 7.173645967838849, -0.011824503814523046], [0.19586238231184333, -0.11822221539247427, 9.923906896062345]], "pbc": [true, true, true], "a... | 0.010437 | 0.010509 | [
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0.03170638... | 6 | 6 | 0.158352 | 0.094144 | 0.160737 | 0.094851 | mattergen | mattergen_base |
mtgn_3334448_K2In1F5 | K2 In1 F5 | K4 In2 F10 | Immm | 71 | 0.000345 | 2025-11-14 05:57:00 | 1,064 | 1.428951 | 1.438541 | 1.441284 | 0.00959 | 0.002743 | 0.012334 | 0.012334 | -35.545244 | 0.00077 | 0.000834 | 0.000833 | -36.170731 | 0.005211 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.067914174335985, 0.001116139641874, -1.3257992059128154], [-0.8797744308496371, 5.442819483764288, -2.6948980753252028], [0.0093408456592175, -0.0121060694938703, 6.944048192502049]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.067914174335985, 0.0011161396418740096, -1.3257992059128154], [-0.8797744308496371, 5.442819483764288, -2.6948980753252028], [0.009340845659217464, -0.012106069493870301, 6.944048192502049]], "pbc": [true, true, true]... | 0.000812 | 0.000834 | [
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mtgn_3657261_K1H6N2 | K1 H6 N2 | K1 H6 N2 | P-1 | 2 | 0.003442 | 2025-11-14 09:44:38 | 1,064 | 1.193496 | 1.10436 | 1.189521 | 0.089136 | 0.085161 | 0.003975 | 0.089136 | -40.385568 | 0.011521 | 0.186579 | 0.021479 | -40.991974 | 0.069881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.192633028862894, -0.0307132304528352, 1.2401091354867233], [1.89604485042453, 6.228617056506408, 1.1210375578808458], [-0.4391755229445483, 2.2173779103139974, 9.105824248540856]], "pbc": [true, true, true], "a": 4.37... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.192633028862894, -0.030713230452835198, 1.2401091354867233], [1.89604485042453, 6.228617056506408, 1.1210375578808458], [-0.43917552294454826, 2.2173779103139974, 9.105824248540856]], "pbc": [true, true, true], "a": 4... | 0.073193 | 0.186579 | [
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mtgn_635369_K2P1Pd1 | K2 P1 Pd1 | K2 P1 Pd1 | P-3m1 | 164 | -0.000982 | 2025-11-14 02:18:36 | 1,064 | 3.01094 | 2.25337 | 2.253436 | 0.75757 | 0.000067 | 0.757504 | 0.75757 | -14.438738 | 0.207028 | 0.027847 | 0.027846 | -14.384861 | 0.005715 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.488338700239009, -0.0004351662773239, -0.016964199696413], [0.032153545334533, 4.86590017520729, -2.8009267973655514], [0.0004559379505503, -0.0009043512231364, 5.614753357916605]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.488338700239009, -0.00043516627732388593, -0.01696419969641297], [0.03215354533453296, 4.86590017520729, -2.8009267973655514], [0.00045593795055031024, -0.0009043512231363921, 5.614753357916605]], "pbc": [true, true, ... | 0.087574 | 0.207028 | [
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-0.0... | 6 | 6 | 0.607521 | 0.335991 | 0.604525 | 0.336377 | mattergen | mattergen_base |
mtgn_3384254_K4In2Sb4 | K4 In2 Sb4 | K8 In4 Sb8 | C2/m | 12 | 0.000461 | 2025-11-14 05:50:18 | 1,064 | 3.419973 | 3.158863 | 4.470748 | 0.26111 | 1.311885 | 1.050775 | 1.311885 | -29.508529 | 0.685722 | 1.163536 | 1.287201 | -30.293047 | 0.017977 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.755032511366365, -0.0044019600761462, 1.2122788660482666], [2.5495948788126883, 7.1815362497286825, -0.0342874595423942], [-0.2459244807616531, 0.0207472648491979, 10.890099129770016]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.755032511366365, -0.004401960076146227, 1.2122788660482666], [2.5495948788126883, 7.1815362497286825, -0.034287459542394226], [-0.24592448076165313, 0.02074726484919787, 10.890099129770016]], "pbc": [true, true, true]... | 1.045486 | 1.287201 | [
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mtgn_660343_K2Cd1Ga1O4 | K2 Cd1 Ga1 O4 | K4 Cd2 Ga2 O8 | I-4 | 82 | 0.014468 | 2025-11-14 07:38:01 | 1,064 | 1.26181 | 1.503053 | 1.557706 | 0.241243 | 0.054653 | 0.295896 | 0.295896 | -36.138195 | 0.810225 | 0.889589 | 0.913427 | -36.638653 | 0.006963 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.172710871616654, -0.1048354883836915, -2.639788777191753], [-3.2099295207506136, 4.811190915044931, -0.5245247540090526], [-0.0741876852861073, 0.1058297058887237, 5.807910151641031]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.172710871616654, -0.10483548838369146, -2.639788777191753], [-3.2099295207506136, 4.811190915044931, -0.5245247540090526], [-0.07418768528610728, 0.10582970588872366, 5.807910151641031]], "pbc": [true, true, true], "a... | 0.87108 | 0.913427 | [
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mtgn_791938_K2Ga2As1H5 | K2 Ga2 As1 H5 | K2 Ga2 As1 H5 | P1 | 1 | 0.002095 | 2025-11-14 07:07:13 | 1,064 | 2.676461 | 2.065009 | 2.159797 | 0.611452 | 0.094788 | 0.516664 | 0.611452 | -31.558761 | 0.03075 | 0.008014 | 0.011158 | -32.263943 | 0.039363 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.393178663674304, -0.028066470142769, -0.078701685040688], [-0.1676190797983494, 5.674415949079271, -1.2071779654699086], [-0.097526423348964, 0.0998711197051684, 7.5671610773407005]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.393178663674304, -0.028066470142768994, -0.07870168504068804], [-0.16761907979834942, 5.674415949079271, -1.2071779654699086], [-0.09752642334896397, 0.0998711197051684, 7.5671610773407005]], "pbc": [true, true, true]... | 0.016641 | 0.03075 | [
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mtgn_2939671_K2Ag1Sb1S4 | K2 Ag1 Sb1 S4 | K4 Ag2 Sb2 S8 | I-4 | 82 | 0.002466 | 2025-11-14 09:06:53 | 1,064 | 2.673116 | 2.62668 | 2.6399 | 0.046435 | 0.01322 | 0.033215 | 0.046435 | -30.537528 | 0.063615 | 0.09354 | 0.085874 | -30.684921 | 0.010348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2533493426557545, -0.0076245534837505, -2.535287619351729], [-3.402540663304144, 5.5836100211035795, -1.6611960803225503], [-0.001547543689325, -0.009796311380198, 6.746615614871687]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2533493426557545, -0.007624553483750514, -2.535287619351729], [-3.402540663304144, 5.5836100211035795, -1.6611960803225503], [-0.0015475436893249916, -0.009796311380197976, 6.746615614871687]], "pbc": [true, true, tru... | 0.08101 | 0.09354 | [
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-0.0... | 6 | 6 | 0.093531 | 0.083934 | 0.093332 | 0.085646 | mattergen | mattergen_base |
mtgn_3489385_K2Ag1Au1Cl6 | K2 Ag1 Au1 Cl6 | K2 Ag1 Au1 Cl6 | P-1 | 2 | 0.000734 | 2025-11-14 09:13:32 | 1,064 | 2.380874 | 3.001436 | 2.204364 | 0.620562 | 0.797072 | 0.17651 | 0.797072 | -29.542993 | 1.573519 | 2.29735 | 0.701585 | -29.650171 | 0.005706 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197300363178306, -0.0147151413366712, 0.7167279901305519], [0.860948947316976, 8.012416929836945, 3.6506414305305968], [0.1938265401371258, -0.0363662532295612, 8.021625671724413]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197300363178306, -0.014715141336671188, 0.7167279901305519], [0.860948947316976, 8.012416929836945, 3.6506414305305968], [0.1938265401371258, -0.03636625322956123, 8.021625671724413]], "pbc": [true, true, true], "a": ... | 1.524152 | 2.29735 | [
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mtgn_1278114_K2Li2Rh1O4 | K2 Li2 Rh1 O4 | K4 Li4 Rh2 O8 | C2/m | 12 | 0.001316 | 2025-11-14 05:28:42 | 1,064 | 2.552853 | 2.360584 | 2.675526 | 0.192269 | 0.314943 | 0.122674 | 0.314943 | -45.351351 | 0.127504 | 0.071105 | 0.256791 | -45.371983 | 0.014128 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.167619987231086, -0.0035283694799727, 0.8675567958281812], [1.8364973963033595, 5.702643616744144, -0.4653065574397977], [-0.026140726858871, 0.0336164535927849, 6.311877356577786]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.167619987231086, -0.0035283694799727386, 0.8675567958281812], [1.8364973963033595, 5.702643616744144, -0.4653065574397977], [-0.026140726858870963, 0.03361645359278493, 6.311877356577786]], "pbc": [true, true, true], ... | 0.1518 | 0.256791 | [
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mtgn_632645_K2Ga2S3 | K2 Ga2 S3 | K4 Ga4 S6 | C2/m | 12 | 0.005841 | 2025-11-14 07:03:47 | 1,064 | 2.522113 | 4.287102 | 2.503581 | 1.764989 | 1.783521 | 0.018532 | 1.783521 | -26.798387 | 0.027437 | 0.81905 | 0.033432 | -27.177492 | 0.008651 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7205087701990958, 0.0007521544669989, -0.9401804461028035], [-0.3301495130663135, 6.22813747744161, -1.2995039121768852], [-0.0266645009036441, -0.0504794346220016, 7.718138772151632]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7205087701990958, 0.0007521544669989122, -0.9401804461028035], [-0.33014951306631346, 6.22813747744161, -1.2995039121768852], [-0.026664500903644053, -0.0504794346220016, 7.718138772151632]], "pbc": [true, true, true]... | 0.293306 | 0.81905 | [
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mtgn_643666_K2Na1Sb1S4 | K2 Na1 Sb1 S4 | K4 Na2 Sb2 S8 | I-4 | 82 | 0.002983 | 2025-11-14 03:21:23 | 1,064 | 2.157799 | 2.142707 | 2.147695 | 0.015092 | 0.004988 | 0.010104 | 0.015092 | -30.816606 | 0.009732 | 0.009567 | 0.009615 | -30.80756 | 0.007432 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.398010716586317, 0.0235043436235143, -2.51537902439705], [-3.445965999552995, 5.651823636933215, -1.8714477011570767], [0.0204777909066852, -0.0052265412916824, 6.878864858542849]], "pbc": [true, true, true], "a": 6.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.398010716586317, 0.0235043436235143, -2.51537902439705], [-3.445965999552995, 5.651823636933215, -1.8714477011570767], [0.020477790906685243, -0.0052265412916824155, 6.878864858542849]], "pbc": [true, true, true], "a"... | 0.009638 | 0.009732 | [
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-0.0... | 6 | 6 | 0.036288 | 0.055586 | 0.035217 | 0.056463 | mattergen | mattergen_base |
mtgn_3598622_Cs1K2P1O4 | Cs1 K2 P1 O4 | Cs2 K4 P2 O8 | I-42m | 121 | 0.004856 | 2025-11-14 10:43:57 | 1,064 | 1.640549 | 1.641067 | 1.641341 | 0.000518 | 0.000274 | 0.000792 | 0.000792 | -45.343292 | 0.001219 | 0.001249 | 0.001249 | -45.389755 | 0.001897 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.318614671230543, -0.0039396345665947, -3.2310491366511127], [-1.93787868903025, 4.959940823077367, -3.2207837038016573], [0.0011102248340571, 0.0013101701028245, 6.0177628909406975]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.318614671230543, -0.003939634566594654, -3.2310491366511127], [-1.93787868903025, 4.959940823077367, -3.2207837038016573], [0.0011102248340571048, 0.001310170102824485, 6.0177628909406975]], "pbc": [true, true, true],... | 0.001239 | 0.001249 | [
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mtgn_3408521_K2Be2Ag1Te4 | K2 Be2 Ag1 Te4 | K4 Be4 Ag2 Te8 | C2/m | 12 | null | 2025-11-14 08:29:13 | 1,064 | 2.477408 | 2.765106 | 3.126612 | 0.287698 | 0.361506 | 0.649204 | 0.649204 | -29.390433 | 0.593927 | 0.259448 | 0.522211 | -29.693956 | 0.01159 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.058412856595206, 0.0007924263408343, -0.9414973280314949], [-0.6238417711472725, 7.230276561329505, -2.6871491310421973], [0.0048052598864663, 0.0682834500944698, 9.239142360390911]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.058412856595206, 0.000792426340834344, -0.9414973280314949], [-0.6238417711472725, 7.230276561329505, -2.6871491310421973], [0.004805259886466304, 0.06828345009446977, 9.239142360390911]], "pbc": [true, true, true], "... | 0.458528 | 0.593927 | [
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mtgn_3478982_K1Mn2H6 | K1 Mn2 H6 | K1 Mn2 H6 | P6/mmm | 191 | 0.004674 | 2025-11-14 09:26:33 | 1,064 | 3.774296 | 3.766906 | 2.256207 | 0.00739 | 1.510699 | 1.518089 | 1.518089 | -38.576136 | 1.484052 | 1.478641 | 0.055403 | -39.837135 | 0.003649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.33557690536351, -0.0069490226380739, -0.0006574646674578], [-2.1630090775716324, 3.7577243671287097, 4.11451947858e-05], [0.0012586288033856, 4.84967664287e-05, 5.53756859867925]], "pbc": [true, true, true], "a": 4.33... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.33557690536351, -0.006949022638073912, -0.000657464667457797], [-2.1630090775716324, 3.7577243671287097, 4.114519478584957e-05], [0.0012586288033856374, 4.84967664287058e-05, 5.53756859867925]], "pbc": [true, true, tr... | 1.006032 | 1.484052 | [
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mtgn_3437245_K2Al1H5 | K2 Al1 H5 | K4 Al2 H10 | Cm | 8 | 0.005067 | 2025-11-14 09:02:03 | 1,064 | 1.769833 | 1.797279 | 1.812461 | 0.027446 | 0.015182 | 0.042628 | 0.042628 | -24.146555 | 0.003108 | 0.00345 | 0.003917 | -24.357409 | 0.014621 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5793190682459235, -0.0131033057754629, 0.0026142520241007], [-0.1985563450503316, 4.803068725767948, -2.784913491378822], [-0.0050124052802632, 0.0007721620159597, 5.569375758008295]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5793190682459235, -0.013103305775462898, 0.0026142520241007163], [-0.19855634505033162, 4.803068725767948, -2.784913491378822], [-0.00501240528026324, 0.0007721620159596506, 5.569375758008295]], "pbc": [true, true, tr... | 0.003492 | 0.003917 | [
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mtgn_759410_Cs1K1Os1O4 | Cs1 K1 Os1 O4 | Cs2 K2 Os2 O8 | I-4 | 82 | 0.004685 | 2025-11-14 10:08:40 | 1,064 | 2.036456 | 1.966411 | 1.940186 | 0.070045 | 0.026226 | 0.09627 | 0.09627 | -42.565849 | 0.029217 | 0.025961 | 0.02492 | -42.455948 | 0.002945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.66716867351992, 0.0092465995006391, -2.8461844313768094], [-3.5354512821326334, 5.239908812861446, -0.6838852542328], [0.0164469090734843, -0.012540904125676, 6.346259994742845]], "pbc": [true, true, true], "a": 6.341... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.66716867351992, 0.009246599500639144, -2.8461844313768094], [-3.5354512821326334, 5.239908812861446, -0.6838852542328], [0.01644690907348429, -0.01254090412567601, 6.346259994742845]], "pbc": [true, true, true], "a": ... | 0.0267 | 0.029217 | [
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mtgn_723183_K2Na1Ti1N1O2 | K2 Na1 Ti1 N1 O2 | K4 Na2 Ti2 N2 O4 | Cm | 8 | null | 2025-11-14 03:03:56 | 1,064 | 2.254653 | 1.986335 | 1.952288 | 0.268318 | 0.034047 | 0.302365 | 0.302365 | -40.256141 | 0.012707 | 0.005311 | 0.005327 | -40.498795 | 0.009672 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2838979467003364, 0.0025605528715342, 0.9236248343268876], [0.9912630148592914, 5.766156362839275, 2.767028083157316], [-0.0240060433503802, 0.0698580615701284, 6.3827100936816334]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2838979467003364, 0.0025605528715342447, 0.9236248343268876], [0.9912630148592914, 5.766156362839275, 2.767028083157316], [-0.024006043350380167, 0.06985806157012843, 6.3827100936816334]], "pbc": [true, true, true], "... | 0.007782 | 0.012707 | [
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-0.073625... | 0 | 0 | 0.040974 | 0.023456 | 0.041592 | 0.02424 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3634005_K2Ga1Au1 | K2 Ga1 Au1 | K6 Ga3 Au3 | R3m | 160 | 0.000003 | 2025-11-14 07:01:05 | 1,064 | 2.001706 | 2.116516 | 1.47107 | 0.11481 | 0.645446 | 0.530636 | 0.645446 | -9.163423 | 0.531721 | 0.51821 | 1.166939 | -9.438416 | 0.007411 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.524723572518689, 0.0040200222505041, -0.0009816899306621], [-2.2617817878680984, 3.7642677820482606, -1.0901394546918255], [-0.0050277645040054, 0.1275899086237038, 9.716570826722984]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.524723572518689, 0.00402002225050406, -0.0009816899306621045], [-2.2617817878680984, 3.7642677820482606, -1.0901394546918255], [-0.005027764504005372, 0.12758990862370384, 9.716570826722984]], "pbc": [true, true, true... | 0.738957 | 1.166939 | [
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mtgn_673170_K2Na2Hg1Sb2 | K2 Na2 Hg1 Sb2 | K4 Na4 Hg2 Sb4 | C2/m | 12 | 0.000815 | 2025-11-14 04:41:50 | 1,064 | 2.899112 | 3.248214 | 4.001505 | 0.349103 | 0.753291 | 1.102393 | 1.102393 | -15.916848 | 0.303231 | 0.422725 | 0.488816 | -16.265406 | 0.005346 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.362826152649737, 0.0067975793888095, 0.0027329179819386], [-2.685043127191112, 6.0868038892868865, -0.8829758912484509], [-0.0130832515399836, -0.1815196479566398, 7.858856643549661]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.362826152649737, 0.006797579388809498, 0.002732917981938635], [-2.685043127191112, 6.0868038892868865, -0.8829758912484509], [-0.013083251539983598, -0.18151964795663977, 7.858856643549661]], "pbc": [true, true, true]... | 0.404924 | 0.488816 | [
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mtgn_778810_K2Mg1Cl4 | K2 Mg1 Cl4 | K4 Mg2 Cl8 | Amm2 | 38 | 0.001633 | 2025-11-14 04:55:36 | 1,064 | 1.588333 | 1.587168 | 1.58827 | 0.001165 | 0.001102 | 0.000063 | 0.001165 | -24.383177 | 0.001259 | 0.00126 | 0.001259 | -24.470917 | 0.011756 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.205492272465495, -0.0010582349141455, 0.0011969231513959], [0.0035076426174642, 7.261945160508528, 1.667157766092039], [-0.0008568460545345, -0.0278582167933476, 7.456135484193087]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.205492272465495, -0.001058234914145474, 0.0011969231513958756], [0.003507642617464202, 7.261945160508528, 1.667157766092039], [-0.0008568460545344864, -0.02785821679334764, 7.456135484193087]], "pbc": [true, true, tru... | 0.00126 | 0.00126 | [
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mtgn_635803_K2Au1Br7 | K2 Au1 Br7 | K2 Au1 Br7 | P1 | 1 | 0.000855 | 2025-11-14 09:34:10 | 1,064 | 2.913008 | 3.732518 | 1.96324 | 0.819511 | 1.769278 | 0.949768 | 1.769278 | -24.871038 | 0.285856 | 0.408036 | 0.110506 | -24.909374 | 0.026579 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.028025847273719, -0.0013701968544656, 1.2770085204823358], [2.51965048113253, 6.688134304342493, 1.4698932632566517], [0.148280442780208, 0.0953205722806396, 9.190627789922395]], "pbc": [true, true, true], "a": 7.1431... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.028025847273719, -0.0013701968544656013, 1.2770085204823358], [2.51965048113253, 6.688134304342493, 1.4698932632566517], [0.148280442780208, 0.09532057228063956, 9.190627789922395]], "pbc": [true, true, true], "a": 7.... | 0.268132 | 0.408036 | [
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mtgn_3071209_K2Ba1Fe1H6 | K2 Ba1 Fe1 H6 | K8 Ba4 Fe4 H24 | F-43m | 216 | 0.007445 | 2025-11-14 08:36:01 | 1,064 | 2.439274 | 2.438635 | 2.43722 | 0.000638 | 0.001415 | 0.002054 | 0.002054 | -34.896797 | 0.08976 | 0.089681 | 0.089118 | -34.85144 | 0.004004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.097109379912563, -0.0021210181375727, -2.943597019440758], [-1.6995980614279775, 4.809437857309269, -2.944312602946476], [0.0004889630814798, 0.000517341038246, 5.889664134567659]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.097109379912563, -0.002121018137572699, -2.943597019440758], [-1.6995980614279775, 4.809437857309269, -2.944312602946476], [0.0004889630814797969, 0.0005173410382459605, 5.889664134567659]], "pbc": [true, true, true],... | 0.08952 | 0.08976 | [
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mtgn_1357205_Cs2K1I1O4F2 | Cs2 K1 I1 O4 F2 | Cs4 K2 I2 O8 F4 | Imm2 | 44 | null | 2025-11-14 11:57:18 | 1,064 | 1.77902 | 1.786787 | 1.800447 | 0.007768 | 0.01366 | 0.021428 | 0.021428 | -42.971341 | 0.003232 | 0.00305 | 0.003305 | -43.156204 | 0.004312 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.719568910011804, 0.0109623042988839, -3.167992925913135], [-3.748482479002806, 5.355131652993496, -0.1750980250925698], [0.0197081188392011, -0.019488101752398, 6.541409724991459]], "pbc": [true, true, true], "a": 6.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.719568910011804, 0.010962304298883865, -3.167992925913135], [-3.748482479002806, 5.355131652993496, -0.17509802509256983], [0.019708118839201115, -0.019488101752397964, 6.541409724991459]], "pbc": [true, true, true], ... | 0.003196 | 0.003305 | [
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mtgn_3582783_Cs2K1In1Cl6 | Cs2 K1 In1 Cl6 | Cs2 K1 In1 Cl6 | P-3m1 | 164 | 0.00045 | 2025-11-14 11:41:29 | 1,064 | 1.667904 | 1.666074 | 1.666134 | 0.00183 | 0.00006 | 0.00177 | 0.00183 | -33.215819 | 0.001949 | 0.002041 | 0.002041 | -33.447231 | 0.014081 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.76529406004344, -0.0058402054357466, 0.0064326338487705], [0.0010520335155936, 6.576861590682232, -3.784907959943543], [-0.0051384481889773, -0.0033708595937957, 7.586950709134833]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.76529406004344, -0.005840205435746571, 0.006432633848770544], [0.0010520335155936044, 6.576861590682232, -3.784907959943543], [-0.005138448188977343, -0.0033708595937957057, 7.586950709134833]], "pbc": [true, true, tr... | 0.00201 | 0.002041 | [
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mtgn_3668518_Cs2K1I4 | Cs2 K1 I4 | Cs4 K2 I8 | I4/mmm | 139 | -0.01611 | 2025-11-14 12:09:19 | 1,064 | 1.420481 | 1.42177 | 1.434222 | 0.001289 | 0.012452 | 0.013741 | 0.013741 | -16.606409 | 0.060543 | 0.060242 | 0.059928 | -18.932962 | 0.088999 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.056867222335679, 0.0051615589078924, -1.9271902753525414], [-0.617149817032781, 6.026542185016009, -1.9234746021715066], [0.4646326498276726, 0.5247674121490992, 11.934021989391058]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.056867222335679, 0.005161558907892392, -1.9271902753525414], [-0.617149817032781, 6.026542185016009, -1.9234746021715066], [0.4646326498276726, 0.5247674121490992, 11.934021989391058]], "pbc": [true, true, true], "a":... | 0.060238 | 0.060543 | [
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mtgn_3520145_Cs2K1Nb1O4 | Cs2 K1 Nb1 O4 | Cs4 K2 Nb2 O8 | I-4 | 82 | 0.004119 | 2025-11-14 11:33:51 | 1,064 | 1.810084 | 1.806794 | 1.806822 | 0.00329 | 0.000028 | 0.003262 | 0.00329 | -50.382792 | 0.002348 | 0.002325 | 0.002325 | -49.719341 | 0.005191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.822750749793938, -0.0121148929561985, -2.7089568198680385], [-3.4588191215773754, 5.313282623427045, -1.0169385032265492], [-0.0131520036822734, 0.0189296660524223, 6.422529915991412]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.822750749793938, -0.01211489295619852, -2.7089568198680385], [-3.4588191215773754, 5.313282623427045, -1.0169385032265492], [-0.013152003682273428, 0.018929666052422287, 6.422529915991412]], "pbc": [true, true, true],... | 0.002332 | 0.002348 | [
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mtgn_1319763_Cs2K1V1O4 | Cs2 K1 V1 O4 | Cs4 K2 V2 O8 | I-4 | 82 | 0.006441 | 2025-11-14 11:25:53 | 1,064 | 1.895841 | 1.89159 | 1.892066 | 0.004251 | 0.000476 | 0.003775 | 0.004251 | -48.340486 | 0.003824 | 0.00378 | 0.003779 | -45.212189 | 0.00345 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.690565728636442, -0.0184922586473837, -2.60745702147253], [-3.370432843376862, 5.195787588725931, -1.09963491745899], [-0.0140846174940335, 0.0264061887542704, 6.295399782167976]], "pbc": [true, true, true], "a": 6.25... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.690565728636442, -0.018492258647383696, -2.60745702147253], [-3.370432843376862, 5.195787588725931, -1.09963491745899], [-0.01408461749403348, 0.026406188754270414, 6.295399782167976]], "pbc": [true, true, true], "a":... | 0.003794 | 0.003824 | [
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-... | 6 | 6 | 0.161826 | 0.185964 | 0.151417 | 0.186412 | mattergen | mattergen_base |
mtgn_3503699_Zn18Co1 | Zn18 Co1 | Zn54 Co3 | R-3 | 148 | -0.000077 | 2025-11-15 18:26:24 | 1,064 | 5.466493 | 5.661374 | 5.619278 | 0.194881 | 0.042096 | 0.152785 | 0.194881 | -27.577677 | 4.758051 | 4.546158 | 4.610334 | -30.474529 | 0.010483 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.553306192905218, 0.0018112134953146, -0.1384907094879733], [-0.1126252519438722, 6.551584190761062, -0.1211938947806342], [0.0182115699566028, 0.0059274074814231, 6.5531560406846]], "pbc": [true, true, true], "a": 6.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.553306192905218, 0.0018112134953146366, -0.13849070948797326], [-0.1126252519438722, 6.551584190761062, -0.1211938947806342], [0.018211569956602818, 0.005927407481423055, 6.5531560406846]], "pbc": [true, true, true], ... | 4.638181 | 4.758051 | [
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-0.024... | 6 | 6 | 0.222514 | 0.115948 | 0.22376 | 0.116318 | mattergen | mattergen_base |
mtgn_3685027_Zn4F8 | Zn4 F8 | Zn4 F8 | Pnma | 62 | 0.002649 | 2025-11-15 17:32:02 | 1,064 | 1.592389 | 1.545542 | 1.570223 | 0.046846 | 0.024681 | 0.022165 | 0.046846 | -46.117045 | 0.001162 | 0.001132 | 0.001178 | -47.49947 | 0.002602 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1800181778128405, -0.004660633937134, 0.0022281827025152], [0.0083444710529637, 4.996725534457778, -0.0092878310777235], [-0.0065400361979637, -0.0055351605846322, 9.907994130686333]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1800181778128405, -0.004660633937133961, 0.002228182702515151], [0.008344471052963737, 4.996725534457778, -0.00928783107772347], [-0.006540036197963678, -0.0055351605846321915, 9.907994130686333]], "pbc": [true, true,... | 0.001157 | 0.001178 | [
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-0.0... | 6 | 6 | 0.073801 | 0.018846 | 0.072665 | 0.018808 | mattergen | mattergen_base |
mtgn_3444850_Zn18Ir1 | Zn18 Ir1 | Zn54 Ir3 | R-3 | 148 | 0.000101 | 2025-11-15 18:20:49 | 1,064 | 6.083028 | 6.060065 | 5.939641 | 0.022963 | 0.120424 | 0.143386 | 0.143386 | -29.974622 | 3.43532 | 3.369939 | 3.606472 | -32.764095 | 0.012156 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.6095594819379055, 0.0583066568811221, -0.1926985982194676], [-0.1821279877056886, 6.6071985312668575, -0.1916042732207268], [0.070614632665856, 0.0761973734815343, 6.611099893520256]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.6095594819379055, 0.05830665688112206, -0.19269859821946764], [-0.18212798770568864, 6.6071985312668575, -0.19160427322072682], [0.07061463266585602, 0.07619737348153426, 6.611099893520256]], "pbc": [true, true, true]... | 3.470577 | 3.606472 | [
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-0.0204... | 6 | 6 | 0.290742 | 0.137914 | 0.291169 | 0.13855 | mattergen | mattergen_base |
mtgn_993062_Zn6Te6 | Zn6 Te6 | Zn6 Te6 | Pmm2 | 25 | 0.00712 | 2025-11-15 17:26:13 | 1,064 | 3.600966 | 3.480573 | 3.679415 | 0.120393 | 0.198842 | 0.078449 | 0.198842 | -30.115725 | 0.271399 | 0.215841 | 0.139261 | -31.027929 | 0.015728 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3537484106283575, 0.0030051545459737, -0.0057820110246896], [-0.0043044978403956, 6.144871110762214, -0.0228227613706819], [0.0170459901450088, 0.0359822208578254, 13.538473934753119]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3537484106283575, 0.0030051545459736585, -0.005782011024689565], [-0.004304497840395645, 6.144871110762214, -0.02282276137068188], [0.01704599014500884, 0.03598222085782539, 13.538473934753119]], "pbc": [true, true, t... | 0.208834 | 0.271399 | [
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0.038833... | 1 | 1 | 0.040014 | 0.142868 | 0.041527 | 0.142506 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_640236_Cs2K2H1O4 | Cs2 K2 H1 O4 | Cs2 K2 H1 O4 | Pm | 6 | null | 2025-11-15 15:59:03 | 1,064 | 1.396043 | 1.483657 | 1.527982 | 0.087614 | 0.044325 | 0.131939 | 0.131939 | -36.277949 | 0.098672 | 0.098675 | 0.053175 | -36.631981 | 0.019559 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.455300754835007, -0.0002764706922359, 0.0031555829693026], [0.0007582161930187, 6.40583612026603, -0.1556560445097806], [-0.0051809082030277, -0.196277368205515, 7.292405687314204]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.455300754835007, -0.00027647069223594035, 0.003155582969302645], [0.0007582161930186711, 6.40583612026603, -0.1556560445097806], [-0.005180908203027691, -0.19627736820551503, 7.292405687314204]], "pbc": [true, true, t... | 0.083507 | 0.098675 | [
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-0.10... | 0 | 0 | 0.116084 | 0.239788 | 0.106907 | 0.232761 | mattergen | mattergen_base |
mtgn_2850868_Cs2K1In1Br6 | Cs2 K1 In1 Br6 | Cs4 K2 In2 Br12 | Amm2 | 38 | -0.012919 | 2025-11-15 15:19:23 | 1,064 | 1.720411 | 1.720411 | 1.750062 | 0 | 0.029652 | 0.029652 | 0.029652 | -29.151765 | 0.003633 | 0.003633 | 0.004257 | -31.214117 | 0.070763 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4807217980018725, 0.0002608375980986, -4.08472355413e-05], [0.0050140972764695, 6.48072545092266, 0.001609313664597], [7.76540542434e-05, -0.0028512745131426, 11.511988798300663]], "pbc": [true, true, true], "a": 6.48... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4807217980018725, 0.000260837598098609, -4.0847235541264116e-05], [0.005014097276469528, 6.48072545092266, 0.0016093136645969626], [7.765405424340645e-05, -0.002851274513142623, 11.511988798300663]], "pbc": [true, tru... | 0.003841 | 0.004257 | [
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mtgn_670678_Zn8Cu2 | Zn8 Cu2 | Zn16 Cu4 | C2/c | 15 | 0.000822 | 2025-11-15 18:04:44 | 1,064 | 4.74119 | 6.410492 | 7.171968 | 1.669302 | 0.761476 | 2.430778 | 2.430778 | -16.865983 | 0.597983 | 1.064099 | 0.808286 | -18.681665 | 0.011191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.763471336663845, -0.0072300624376605, 0.0074651405837884], [-2.3708435221533617, 4.289738620179242, -1.5920397129125154], [-0.0064380593666779, -0.0409772970208697, 6.906068988615218]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.763471336663845, -0.0072300624376605395, 0.007465140583788449], [-2.3708435221533617, 4.289738620179242, -1.5920397129125154], [-0.006438059366677893, -0.040977297020869684, 6.906068988615218]], "pbc": [true, true, tr... | 0.823456 | 1.064099 | [
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-0.... | 6 | 6 | 0.266646 | 0.188821 | 0.267489 | 0.18912 | mattergen | mattergen_base |
mtgn_3243401_Cs2K4I4 | Cs2 K4 I4 | Cs2 K4 I4 | Pm | 6 | -0.005091 | 2025-11-15 15:12:54 | 1,064 | 1.617966 | 1.451838 | 0.911582 | 0.166128 | 0.540256 | 0.706384 | 0.706384 | -22.574054 | 0.082542 | 1.87025 | 1.294288 | -24.973335 | 0.133855 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.880881130987265, 0.0113306419827997, -0.0189470258154142], [-0.0303948199408688, 12.086954748619123, -1.052367630302386], [0.0451163206400771, -0.6597547778922126, 11.178180076781146]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.880881130987265, 0.011330641982799686, -0.018947025815414215], [-0.030394819940868817, 12.086954748619123, -1.052367630302386], [0.04511632064007712, -0.6597547778922126, 11.178180076781146]], "pbc": [true, true, true... | 1.08236 | 1.87025 | [
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-0.0484... | 1 | 1 | 0.371757 | 0.200105 | 0.37005 | 0.195153 | mattergen | mattergen_base |
mtgn_3334121_Zn18Rh1 | Zn18 Rh1 | Zn54 Rh3 | R-3 | 148 | -0.000006 | 2025-11-15 18:09:18 | 1,064 | 6.084038 | 6.222336 | 6.250093 | 0.138298 | 0.027757 | 0.166055 | 0.166055 | -28.725846 | 4.532639 | 4.39241 | 4.437158 | -31.63533 | 0.016325 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.60584317941044, 0.0032738512208604, -0.1126643694706425], [-0.1029647453942596, 6.605389318391591, -0.1005587279058673], [0.0192260568389862, 0.0069773641912305, 6.6071480203545985]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.60584317941044, 0.0032738512208604423, -0.11266436947064254], [-0.10296474539425957, 6.605389318391591, -0.10055872790586727], [0.019226056838986212, 0.006977364191230483, 6.6071480203545985]], "pbc": [true, true, tru... | 4.454069 | 4.532639 | [
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-0.0161... | 6 | 6 | 0.264162 | 0.129031 | 0.264865 | 0.129752 | mattergen | mattergen_base |
mtgn_3277880_Cs2K1Mg1Sc1Te4 | Cs2 K1 Mg1 Sc1 Te4 | Cs4 K2 Mg2 Sc2 Te8 | Cm | 8 | null | 2025-11-15 16:34:45 | 1,064 | 2.24397 | 2.378671 | 2.163362 | 0.134701 | 0.215309 | 0.080608 | 0.215309 | -32.583478 | 0.024488 | 0.023963 | 0.015346 | -33.481457 | 0.052202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.73244750810445, -4.80552879845e-05, 1.2611007790149122], [1.69308582430642, 10.42908702708172, 3.1572128845798315], [0.1087610404622695, 0.2595846864644527, 9.102078397892944]], "pbc": [true, true, true], "a": 4.89759... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.73244750810445, -4.80552879845031e-05, 1.2611007790149122], [1.69308582430642, 10.42908702708172, 3.1572128845798315], [0.10876104046226946, 0.2595846864644527, 9.102078397892944]], "pbc": [true, true, true], "a": 4.8... | 0.021266 | 0.024488 | [
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-0.0382... | 1 | 1 | 0.307724 | 0.084387 | 0.29423 | 0.078437 | mattergen | mattergen_base |
mtgn_2851596_Cs2K1H6Rh1 | Cs2 K1 H6 Rh1 | Cs2 K1 H6 Rh1 | P-3m1 | 164 | -0.003033 | 2025-11-15 14:58:16 | 1,064 | 1.838351 | 1.838432 | 1.822589 | 0.000082 | 0.015843 | 0.015761 | 0.015843 | -33.283925 | 0.005712 | 0.005711 | 0.005624 | -33.438477 | 0.008657 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.464915278247086, -0.0036706648639335, 0.0065613327946317], [-3.2342694526544054, 5.596506101974586, -0.0066064246914658], [-0.003456814808901, -0.0059878698344082, 6.66338390465261]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.464915278247086, -0.0036706648639335277, 0.006561332794631657], [-3.2342694526544054, 5.596506101974586, -0.006606424691465845], [-0.0034568148089010203, -0.005987869834408168, 6.66338390465261]], "pbc": [true, true, ... | 0.005682 | 0.005712 | [
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-0.056107... | 6 | 6 | 0.891091 | 0.544354 | 0.891172 | 0.5438 | mattergen | mattergen_base |
mtgn_727694_Cs2K1Sr2Sb2 | Cs2 K1 Sr2 Sb2 | Cs6 K3 Sr6 Sb6 | R-3m | 166 | null | 2025-11-15 17:10:13 | 1,064 | 2.930483 | 2.967334 | 2.543434 | 0.036851 | 0.4239 | 0.387049 | 0.4239 | -18.461023 | 0.328222 | 0.300118 | 0.627262 | -18.835186 | 0.020432 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.634902397994518, -0.0022822421908095, 1.5302000025821678], [2.6128491312184243, 4.994756647969878, 1.5263677319134743], [-0.4784594622025062, -0.2772777375635251, 12.899996936138404]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.634902397994518, -0.002282242190809492, 1.5302000025821678], [2.6128491312184243, 4.994756647969878, 1.5263677319134743], [-0.47845946220250624, -0.27727773756352514, 12.899996936138404]], "pbc": [true, true, true], "... | 0.418534 | 0.627262 | [
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-0.0... | 1 | 1 | 0.360995 | 0.675764 | 0.359773 | 0.684141 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3398843_Zn18Ni1 | Zn18 Ni1 | Zn54 Ni3 | R-3 | 148 | -0.000229 | 2025-11-15 18:11:21 | 1,064 | 6.18936 | 6.21845 | 6.221316 | 0.02909 | 0.002865 | 0.031956 | 0.031956 | -26.108123 | 3.086111 | 3.05351 | 3.031843 | -29.35095 | 0.004963 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.54855418536421, 0.0504392789093262, -0.1374030605799968], [-0.1367685626671014, 6.547579085892865, -0.1286066075132819], [0.0444749169381319, 0.0454583921141026, 6.5496203078296]], "pbc": [true, true, true], "a": 6.55... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.54855418536421, 0.050439278909326236, -0.13740306057999685], [-0.1367685626671014, 6.547579085892865, -0.12860660751328193], [0.044474916938131895, 0.045458392114102616, 6.5496203078296]], "pbc": [true, true, true], "... | 3.057154 | 3.086111 | [
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-0.01807... | 6 | 6 | 0.252568 | 0.107854 | 0.254312 | 0.107731 | mattergen | mattergen_base |
mtgn_785134_Zn3Sb3 | Zn3 Sb3 | Zn9 Sb9 | R3m | 160 | 0.001534 | 2025-11-15 17:30:08 | 1,064 | 2.158019 | 2.221757 | 3.74443 | 0.063738 | 1.522673 | 1.586411 | 1.586411 | -15.699929 | 2.040575 | 2.153115 | 0.658832 | -16.063616 | 0.052767 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.396542075609731, -0.0028506834950417, 0.9967346370744262], [2.08582799426695, 3.8713832034237723, 1.0006038678773765], [0.0132474735928965, 0.0113650845252022, 10.112428164880871]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.396542075609731, -0.002850683495041735, 0.9967346370744262], [2.08582799426695, 3.8713832034237723, 1.0006038678773765], [0.01324747359289648, 0.011365084525202181, 10.112428164880871]], "pbc": [true, true, true], "a"... | 1.617507 | 2.153115 | [
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-0.015096... | 1 | 1 | 1.137635 | 0.937739 | 1.104373 | 0.911246 | mattergen | mattergen_base |
mtgn_655633_Cs2K1Br4 | Cs2 K1 Br4 | Cs4 K2 Br8 | I4/mmm | 139 | -0.022827 | 2025-11-15 16:51:52 | 1,064 | 1.360513 | 1.352995 | 1.198146 | 0.007518 | 0.154849 | 0.162368 | 0.162368 | -18.501334 | 0.031569 | 0.033112 | 0.067479 | -21.392422 | 0.083015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.982226418886374, 0.0005248410029309, -1.924783813110506], [-0.6217320273787031, 5.947888539973107, -1.930742669189807], [0.5088279248716179, 0.5694716486091416, 11.825121913404422]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.982226418886374, 0.0005248410029309048, -1.924783813110506], [-0.6217320273787031, 5.947888539973107, -1.930742669189807], [0.5088279248716179, 0.5694716486091416, 11.825121913404422]], "pbc": [true, true, true], "a":... | 0.044053 | 0.067479 | [
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-0.... | 6 | 6 | 0.163548 | 0.013614 | 0.148719 | 0.008878 | mattergen | mattergen_base |
mtgn_3451560_Zn6Pt1 | Zn6 Pt1 | Zn18 Pt3 | R-3 | 148 | 0.002188 | 2025-11-15 17:41:56 | 1,064 | 4.643025 | 4.253351 | 4.862547 | 0.389674 | 0.609196 | 0.219521 | 0.609196 | -14.157756 | 2.660636 | 3.061257 | 2.454742 | -15.213593 | 0.027613 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.696174502166883, 0.0533694521206454, -0.7942071004873607], [-0.9464053419360192, 4.598780936884597, -0.7963205043139879], [0.0440284952984985, 0.0580415710371015, 4.762667820396039]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.696174502166883, 0.053369452120645415, -0.7942071004873607], [-0.9464053419360192, 4.598780936884597, -0.7963205043139879], [0.044028495298498525, 0.05804157103710151, 4.762667820396039]], "pbc": [true, true, true], "... | 2.725545 | 3.061257 | [
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mtgn_3329030_Cs2K1Ga1F6 | Cs2 K1 Ga1 F6 | Cs2 K1 Ga1 F6 | P-3m1 | 164 | 0.005181 | 2025-11-15 15:53:45 | 1,064 | 1.448379 | 1.444022 | 1.443988 | 0.004356 | 0.000035 | 0.004391 | 0.004391 | -44.48165 | 0.000656 | 0.000658 | 0.000658 | -44.896183 | 0.002646 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.62602728482209, -0.001201396476292, -0.0009910793773519], [-0.0002936866228317, 5.650497680192403, -3.270059638871656], [0.0003055248458914, 0.0066498624564504, 6.52807843854375]], "pbc": [true, true, true], "a": 6.62... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.62602728482209, -0.0012013964762920156, -0.000991079377351874], [-0.0002936866228317297, 5.650497680192403, -3.270059638871656], [0.00030552484589135766, 0.006649862456450401, 6.52807843854375]], "pbc": [true, true, t... | 0.000657 | 0.000658 | [
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... | 0 | 0 | 0.092466 | -0.03789 | 0.093854 | -0.038357 | mattergen | mattergen_base |
mtgn_1357887_Zn5Rh3 | Zn5 Rh3 | Zn10 Rh6 | Cmmm | 65 | 0.000003 | 2025-11-15 17:55:26 | 1,064 | 4.202767 | 3.681374 | 3.542443 | 0.521393 | 0.138931 | 0.660324 | 0.660324 | -30.257385 | 3.157396 | 4.325288 | 4.866981 | -31.506001 | 0.005892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2422562078978965, 0.001047866319387, -0.0005602402810729], [-0.001406101347247, 5.1241153561450385, -1.1562671324332983], [0.0007694784936622, -0.389736968880665, 5.238480782506127]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2422562078978965, 0.00104786631938702, -0.0005602402810729104], [-0.0014061013472469728, 5.1241153561450385, -1.1562671324332983], [0.0007694784936621755, -0.389736968880665, 5.238480782506127]], "pbc": [true, true, t... | 4.116555 | 4.866981 | [
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0.0369544086... | 6 | 6 | 1.028289 | 0.210298 | 1.025084 | 0.208682 | mattergen | mattergen_base |
mtgn_3473074_Zn2H10 | Zn2 H10 | Zn4 H20 | Cm | 8 | 0.00625 | 2025-11-15 17:38:30 | 1,064 | 1.802644 | 1.744911 | 1.59239 | 0.057733 | 0.152521 | 0.210254 | 0.210254 | -35.262325 | 0.004937 | 0.003725 | 0.002135 | -35.531975 | 0.030541 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8496530398067197, 0.0013879979220803, -0.409655219678174], [-0.1686471842088007, 4.863676073774376, -1.1472686928770397], [0.0760706992506045, 0.1323835925093454, 10.610875421490011]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8496530398067197, 0.0013879979220803168, -0.40965521967817403], [-0.1686471842088007, 4.863676073774376, -1.1472686928770397], [0.07607069925060449, 0.13238359250934537, 10.610875421490011]], "pbc": [true, true, true]... | 0.003599 | 0.004937 | [
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mtgn_1395444_Cs1K1Rh1F6 | Cs1 K1 Rh1 F6 | Cs1 K1 Rh1 F6 | P3m1 | 156 | 0.00181 | 2025-11-15 18:02:23 | 1,064 | 1.690541 | 1.681713 | 1.683584 | 0.008828 | 0.001872 | 0.006957 | 0.008828 | -39.867707 | 0.015114 | 0.021377 | 0.021353 | -40.456059 | 0.00918 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.274123356695895, 0.0018839597821041, 0.0077466736025514], [0.0007369575423728, 5.2976241570100555, -3.05240149992252], [0.0027743442361895, 0.0003677090318909, 6.124929932586306]], "pbc": [true, true, true], "a": 5.27... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.274123356695895, 0.0018839597821040696, 0.007746673602551405], [0.0007369575423727885, 5.2976241570100555, -3.05240149992252], [0.0027743442361894692, 0.0003677090318908805, 6.124929932586306]], "pbc": [true, true, tr... | 0.019281 | 0.021377 | [
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-0... | 6 | 6 | 0.258989 | 0.053801 | 0.256276 | 0.05453 | mattergen | mattergen_base |
mtgn_1276713_Cs2K1H6Ir1 | Cs2 K1 H6 Ir1 | Cs2 K1 H6 Ir1 | P-3m1 | 164 | -0.000401 | 2025-11-15 15:33:36 | 1,064 | 1.831017 | 1.831099 | 1.806411 | 0.000082 | 0.024688 | 0.024606 | 0.024688 | -35.328082 | 0.004997 | 0.004997 | 0.004705 | -35.365936 | 0.007617 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.425480162793236, -0.0051520326888092, -0.009352713717209], [-3.2099218844751456, 5.566855092547195, 0.0132837219630594], [-0.0060978048381114, -5.10222793234e-05, 6.6172403024699955]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.425480162793236, -0.005152032688809198, -0.00935271371720895], [-3.2099218844751456, 5.566855092547195, 0.013283721963059372], [-0.006097804838111372, -5.1022279323383075e-05, 6.6172403024699955]], "pbc": [true, true,... | 0.0049 | 0.004997 | [
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-0.0594036... | 6 | 6 | 0.888124 | 0.419729 | 0.887876 | 0.418371 | mattergen | mattergen_base |
mtgn_3173736_Zn3Br13 | Zn3 Br13 | Zn3 Br13 | P1 | 1 | 0.002998 | 2025-11-15 19:42:31 | 1,064 | 1.994826 | 1.801602 | 1.885192 | 0.193223 | 0.08359 | 0.109634 | 0.193223 | -31.958186 | 0.304187 | 0.17021 | 0.359512 | -32.855064 | 0.084431 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.290128887166092, 0.1179612333490977, 2.8196717554172794], [3.1062289071703684, 10.17762777962493, -0.8638685054097281], [0.1299203540142913, 0.2248603778672665, 10.48731554110184]], "pbc": [true, true, true], "a": 6.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.290128887166092, 0.1179612333490977, 2.8196717554172794], [3.1062289071703684, 10.17762777962493, -0.8638685054097281], [0.12992035401429133, 0.22486037786726645, 10.48731554110184]], "pbc": [true, true, true], "a": 6... | 0.27797 | 0.359512 | [
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0.017... | 6 | 6 | 0.204426 | -0.047626 | 0.210505 | -0.047 | mattergen | mattergen_base |
mtgn_3065322_Zn1Cl19 | Zn1 Cl19 | Zn1 Cl19 | P-1 | 2 | 0.000056 | 2025-11-15 18:31:34 | 1,064 | 2.187169 | 1.519373 | 1.70608 | 0.667795 | 0.186707 | 0.481088 | 0.667795 | -37.708643 | 0.096472 | 0.013986 | 0.080067 | -39.532387 | 0.080218 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.599209263008309, -1.3168384048830832, 0.6327154982619995], [-1.3572003471799268, 10.933677638981441, -2.6068625460973966], [0.5463259506914563, -0.782838533331191, 7.523957486705281]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.888152064238032, -1.5054629523622511, 0.3393317922490345], [-1.5730676102512589, 10.511204963454068, -3.2228467432202814], [0.20981354060472793, -0.9266265510971367, 8.79231275147435]], "pbc": [true, true, true], "a":... | 0.063508 | 0.096472 | [
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-0.112045... | 6 | 6 | 0.284123 | 0.046571 | 0.399605 | 0.082303 | mattergen | mattergen_base |
mtgn_3140663_Zn2F16 | Zn2 F16 | Zn1 F8 | P-1 | 2 | 0.004065 | 2025-11-15 17:36:12 | 1,064 | 2.530768 | 1.606917 | 1.380655 | 0.923851 | 0.226262 | 1.150113 | 1.150113 | -43.57676 | 0.041074 | 0.013504 | 0.002789 | -45.482002 | 0.027732 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.526308409782611, -0.1204193779618013, 1.9716650446159958], [3.4270535969810205, 5.513237958423557, 3.5161772680802], [-0.2258450469027942, -0.1227655327881318, 8.947210678918488]], "pbc": [true, true, true], "a": 5.86... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.526308409782611, -0.12041937796180133, 1.9716650446159958], [3.4270535969810205, 5.513237958423557, 3.5161772680802], [-0.22584504690279425, -0.12276553278813178, 8.947210678918488]], "pbc": [true, true, true], "a": 5... | 0.019122 | 0.041074 | [
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-0.23357... | 6 | 6 | 0.447807 | 0.692539 | 0.438882 | 0.650338 | mattergen | mattergen_base |
mtgn_3303152_As2Cl6 | As2 Cl6 | As2 Cl6 | P1 | 1 | 0.000207 | 2025-11-16 04:48:52 | 1,064 | 1.68713 | 1.728326 | 1.705318 | 0.041196 | 0.023008 | 0.018188 | 0.041196 | -26.141728 | 0.002875 | 0.003124 | 0.002932 | -26.105484 | 0.032187 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.487835877033786, 0.0300782194720881, -1.4616889649179667], [-0.1482502009280114, 7.354526655600712, -0.1971056987150195], [-0.0717810973438083, -0.0895204223059585, 10.67826596488326]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.487835877033786, 0.03007821947208813, -1.4616889649179667], [-0.14825020092801142, 7.354526655600712, -0.19710569871501948], [-0.07178109734380832, -0.08952042230595848, 10.67826596488326]], "pbc": [true, true, true],... | 0.002977 | 0.003124 | [
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-0.067... | 6 | 6 | 0.202918 | 0.003423 | 0.205546 | 0.003821 | mattergen | mattergen_base |
mtgn_3615955_Au2F6 | Au2 F6 | Au4 F12 | C2/c | 15 | 0.000987 | 2025-11-16 07:25:19 | 1,064 | 2.344848 | 2.263666 | 2.397456 | 0.081182 | 0.13379 | 0.052608 | 0.13379 | -25.018697 | 0.240229 | 0.33269 | 0.415566 | -25.501661 | 0.009412 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.991813647838558, 0.4117945526669897, -2.2529214547480847], [-2.416152277446038, 4.860640423164871, -0.472103286223878], [-0.3628230126554684, -0.8273221354746304, 5.7656368391365485]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.991813647838558, 0.4117945526669897, -2.2529214547480847], [-2.416152277446038, 4.860640423164871, -0.47210328622387804], [-0.3628230126554684, -0.8273221354746304, 5.7656368391365485]], "pbc": [true, true, true], "a"... | 0.329495 | 0.415566 | [
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-0.104... | 6 | 6 | 0.341431 | 0.956207 | 0.324608 | 0.916347 | mattergen | mattergen_base |
mtgn_3312443_Au3Br4 | Au3 Br4 | Au3 Br4 | P-1 | 2 | -0.000601 | 2025-11-16 06:35:15 | 1,064 | 1.975797 | 1.48442 | 2.431296 | 0.491377 | 0.946876 | 0.455499 | 0.946876 | -17.073468 | 0.037074 | 0.433132 | 0.080636 | -17.36241 | 0.011888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.126806278371128, 0.5150202368547021, -1.2724170228861422], [-1.1221485833537892, 5.260130089994269, -1.849844672869974], [0.0473355883805566, 0.3647276490419833, 7.929902064363779]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.126806278371128, 0.5150202368547021, -1.2724170228861422], [-1.1221485833537892, 5.260130089994269, -1.849844672869974], [0.04733558838055664, 0.3647276490419833, 7.929902064363779]], "pbc": [true, true, true], "a": 6... | 0.183614 | 0.433132 | [
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0.0818676... | 6 | 6 | 0.143511 | 0.052996 | 0.138371 | 0.052199 | mattergen | mattergen_base |
mtgn_3596497_Au4O6 | Au4 O6 | Au4 O6 | P2_1/m | 11 | -0.000105 | 2025-11-16 06:29:39 | 1,064 | 2.686105 | 3.54145 | 3.862105 | 0.855344 | 0.320655 | 1.176 | 1.176 | -43.219156 | 0.234224 | 0.266205 | 0.416599 | -43.227608 | 0.014084 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9388425783668155, -0.2678350077064067, 0.0365325236873118], [-2.524811428545838, 6.148362033795418, -0.0371359482988139], [0.0267972198764974, -0.0072756369840466, 6.408269778358535]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9388425783668155, -0.26783500770640667, 0.03653252368731178], [-2.524811428545838, 6.148362033795418, -0.03713594829881391], [0.02679721987649741, -0.007275636984046594, 6.408269778358535]], "pbc": [true, true, true],... | 0.305676 | 0.416599 | [
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0.0462426... | 6 | 6 | 1.105985 | 0.261567 | 1.047822 | 0.220781 | mattergen | mattergen_base |
mtgn_582115_Al2Te8 | Al2 Te8 | Al2 Te8 | P2_1/m | 11 | 0.008235 | 2025-11-16 03:58:00 | 1,064 | 3.379345 | 2.186371 | 3.325031 | 1.192974 | 1.13866 | 0.054314 | 1.192974 | -33.667758 | 0.533077 | 0.772216 | 0.528897 | -33.68457 | 0.065349 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.318146110770485, 0.4523375016492895, 0.00038836551967], [-0.8814786298515163, 8.543443625571282, -0.0735607136998033], [-0.0070521927026215, 0.079897661283576, 8.402192866788484]], "pbc": [true, true, true], "a": 5.33... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.314917556780602, 0.4526446680865266, 0.00031819772302481167], [-0.881294213293109, 8.553380376917273, -0.07406899879993788], [-0.00712045536312993, 0.07949982135351193, 8.404087028024744]], "pbc": [true, true, true], ... | 0.611397 | 0.772216 | [
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0.08445... | 1 | 1 | 0.590041 | 1.132284 | 0.554762 | 1.133111 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_633504_Au2Cl14 | Au2 Cl14 | Au2 Cl14 | P-1 | 2 | 0.001662 | 2025-11-16 07:54:24 | 1,064 | 1.490925 | 1.838527 | 1.630736 | 0.347602 | 0.207791 | 0.139811 | 0.347602 | -33.393985 | 0.166004 | 0.151262 | 0.168819 | -33.806732 | 0.029173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.354932218307135, 0.0438223495897186, -0.0695458074888693], [0.7443351177816745, 8.004231503705345, -3.9992616828412277], [-0.0180333494200528, -0.2283312001800965, 10.584203222630109]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.354932218307135, 0.043822349589718576, -0.06954580748886928], [0.7443351177816745, 8.004231503705345, -3.9992616828412277], [-0.018033349420052774, -0.22833120018009648, 10.584203222630109]], "pbc": [true, true, true]... | 0.162029 | 0.168819 | [
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-0.04034739... | 6 | 6 | 0.386145 | 0.098848 | 0.454333 | 0.103937 | mattergen | mattergen_base |
mtgn_592909_Al2I8 | Al2 I8 | Al2 I8 | P6_3mc | 186 | 0.004947 | 2025-11-16 03:49:23 | 1,064 | 1.33063 | 1.32396 | 1.487111 | 0.00667 | 0.163152 | 0.156481 | 0.163152 | -23.529321 | 0.120732 | 0.121529 | 0.068556 | -24.469788 | 0.005642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.816254752142385, 0.077172483175671, 0.0207374974016196], [-4.9454943660512125, 8.420522906672689, -0.0089690373887428], [0.0098941222395434, -0.0025253668975677, 8.489896183726346]], "pbc": [true, true, true], "a": 9.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.816254752142385, 0.077172483175671, 0.020737497401619582], [-4.9454943660512125, 8.420522906672689, -0.008969037388742775], [0.009894122239543439, -0.0025253668975677127, 8.489896183726346]], "pbc": [true, true, true]... | 0.103606 | 0.121529 | [
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0.0627... | 1 | 1 | 0.042062 | -0.024878 | 0.039784 | -0.022145 | mattergen | mattergen_base |
mtgn_801975_Ag3Cl6 | Ag3 Cl6 | Ag6 Cl12 | C2/m | 12 | 0.000337 | 2025-11-16 01:17:31 | 1,064 | 2.477516 | 2.242891 | 2.280234 | 0.234625 | 0.037343 | 0.197282 | 0.234625 | -22.246992 | 0.327546 | 0.175956 | 0.229933 | -22.733593 | 0.01217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.539925565252498, -0.0011778847138102, -0.6240558173297407], [-0.1522552791353874, 7.003038497453277, -0.8461287792776372], [0.1559825551211963, 0.0908830509416387, 11.26792504198537]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.539925565252498, -0.0011778847138101552, -0.6240558173297407], [-0.15225527913538736, 7.003038497453277, -0.8461287792776372], [0.15598255512119627, 0.0908830509416387, 11.26792504198537]], "pbc": [true, true, true], ... | 0.244478 | 0.327546 | [
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0.00123980... | 6 | 6 | 0.255015 | 0.076268 | 0.249156 | 0.074773 | mattergen | mattergen_base |
mtgn_3330434_Au2F10 | Au2 F10 | Au2 F10 | P-1 | 2 | -0.000122 | 2025-11-16 07:33:23 | 1,064 | 2.059566 | 1.992652 | 2.021578 | 0.066913 | 0.028926 | 0.037988 | 0.066913 | -34.0977 | 0.081304 | 0.079141 | 0.09735 | -34.619484 | 0.006339 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.057650121762976, 0.0432289067508151, -1.1517569868463737], [-1.7214345146529584, 4.961343779344525, -0.6667196118119735], [-0.0362047507168408, -0.0010924772856364, 6.785940639869797]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.057650121762976, 0.043228906750815095, -1.1517569868463737], [-1.7214345146529584, 4.961343779344525, -0.6667196118119735], [-0.036204750716840754, -0.0010924772856363513, 6.785940639869797]], "pbc": [true, true, true... | 0.085931 | 0.09735 | [
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-0.134694... | 6 | 6 | 0.485903 | 2.204373 | 0.483911 | 2.145443 | mattergen | mattergen_base |
mtgn_3270392_As4Au6 | As4 Au6 | As6 Au9 | R-3m | 166 | -0.001431 | 2025-11-16 03:56:28 | 1,064 | 4.457901 | 3.719172 | 3.710129 | 0.738729 | 0.009042 | 0.747771 | 0.747771 | -37.69879 | 1.884934 | 1.421983 | 1.331975 | -38.435211 | 0.003891 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.96703679860682, 0.123841677923627, 1.2668814943255475], [0.8632503183401875, 4.651159806990904, 2.0032207567227682], [-0.1525741012130127, 0.3776414667088779, 10.12770092500578]], "pbc": [true, true, true], "a": 5.127... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.96703679860682, 0.12384167792362705, 1.2668814943255475], [0.8632503183401875, 4.651159806990904, 2.0032207567227682], [-0.15257410121301274, 0.3776414667088779, 10.12770092500578]], "pbc": [true, true, true], "a": 5.... | 1.546298 | 1.884934 | [
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0.059892364... | 6 | 6 | 0.084244 | 0.107837 | 0.083417 | 0.108163 | mattergen | mattergen_base |
mtgn_768993_As3Pd8 | As3 Pd8 | As6 Pd16 | C2/m | 12 | -0.000368 | 2025-11-16 04:25:20 | 1,064 | 4.314075 | 4.350536 | 4.261773 | 0.036461 | 0.088763 | 0.052302 | 0.088763 | -59.658284 | 3.068085 | 3.680811 | 3.016291 | -59.460285 | 0.013779 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.023852169506165, 0.0006665934433309, -1.146469824107575], [-0.6188294988185659, 5.704767917228041, -2.1748613678670274], [-0.0172153965799367, 0.0247334701332503, 7.575645250649539]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.023852169506165, 0.000666593443330921, -1.146469824107575], [-0.6188294988185659, 5.704767917228041, -2.1748613678670274], [-0.01721539657993667, 0.02473347013325034, 7.575645250649539]], "pbc": [true, true, true], "a... | 3.255062 | 3.680811 | [
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0.03554275745934... | 6 | 6 | 0.93996 | 0.8062 | 0.906882 | 0.785547 | mattergen | mattergen_base |
mtgn_3405480_Au4I8 | Au4 I8 | Au4 I8 | C2/m | 12 | 0.000702 | 2025-11-16 08:07:32 | 1,064 | 2.327487 | 2.72159 | 2.6798 | 0.394102 | 0.041789 | 0.352313 | 0.394102 | -25.585309 | 0.062428 | 0.11113 | 0.093962 | -26.080046 | 0.007417 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.207444258357886, 0.1923569013870703, -0.1482098874530742], [1.8606839462233784, 7.3451253709495035, -1.2964089435667505], [0.3032694924155729, 0.1629731782049824, 14.157157540127692]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.207444258357886, 0.19235690138707034, -0.14820988745307417], [1.8606839462233784, 7.3451253709495035, -1.2964089435667505], [0.30326949241557294, 0.16297317820498236, 14.157157540127692]], "pbc": [true, true, true], "... | 0.089173 | 0.11113 | [
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0.12343038111... | 6 | 6 | 0.191074 | 0.03038 | 0.191173 | 0.031276 | mattergen | mattergen_base |
mtgn_1031596_As4Se6 | As4 Se6 | As4 Se6 | P2_1/m | 11 | -0.000435 | 2025-11-16 04:18:06 | 1,064 | 6.24516 | 5.356387 | 5.275675 | 0.888773 | 0.080712 | 0.969485 | 0.969485 | -41.020811 | 1.51856 | 0.950146 | 0.820028 | -40.747417 | 0.016914 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.801981072759689, 0.0045903598058293, -0.0029623230310965], [-0.0092701100897727, 5.635465362550875, -4.108749574628405], [0.010433664814848, 0.2918689545433539, 11.97666296464876]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.801981072759689, 0.00459035980582933, -0.002962323031096488], [-0.009270110089772672, 5.635465362550875, -4.108749574628405], [0.010433664814847985, 0.2918689545433539, 11.97666296464876]], "pbc": [true, true, true], ... | 1.096245 | 1.51856 | [
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0.05762115... | 1 | 1 | 1.111339 | 0.519268 | 1.090248 | 0.510847 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3513067_Ag6Br8 | Ag6 Br8 | Ag12 Br16 | I4_1/amd | 141 | 0.00031 | 2025-11-16 00:22:47 | 1,064 | 2.024462 | 1.941642 | 1.867284 | 0.08282 | 0.074358 | 0.157178 | 0.157178 | -33.853159 | 1.456313 | 1.223346 | 0.956844 | -34.47905 | 0.012104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.8519238532150855, 0.0181091572513177, -3.909577605380381], [-4.998047023753442, 7.079723204431308, -0.8399434138965065], [0.453404738034721, -0.6545966578144052, 8.672355965317266]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.8519238532150855, 0.018109157251317697, -3.909577605380381], [-4.998047023753442, 7.079723204431308, -0.8399434138965065], [0.45340473803472103, -0.6545966578144052, 8.672355965317266]], "pbc": [true, true, true], "a"... | 1.212168 | 1.456313 | [
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0.0376... | 6 | 6 | 0.05988 | 0.070109 | 0.063828 | 0.069853 | mattergen | mattergen_base |
mtgn_3055337_Al4S6 | Al4 S6 | Al4 S6 | P2_1/m | 11 | 0.000812 | 2025-11-16 02:27:18 | 1,064 | 2.148819 | 2.105948 | 2.136895 | 0.042871 | 0.030947 | 0.011924 | 0.042871 | -50.177762 | 0.00491 | 0.004274 | 0.004563 | -50.21069 | 0.006408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.732145985212133, 0.0011414514607612, -0.0047265813130208], [0.005317594360741, 6.8935329597425845, -2.2400107281563635], [0.0027368628070852, -0.0752655482454055, 10.407174176416584]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.732145985212133, 0.0011414514607611895, -0.00472658131302078], [0.005317594360741035, 6.8935329597425845, -2.2400107281563635], [0.0027368628070851904, -0.0752655482454055, 10.407174176416584]], "pbc": [true, true, tr... | 0.004582 | 0.00491 | [
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0.040844987... | [
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0.04071145... | 6 | 6 | 0.044543 | 0.002075 | 0.043556 | 0.000711 | mattergen | mattergen_base |
mtgn_813461_Al1F5 | Al1 F5 | Al2 F10 | C2/m | 12 | 0.022924 | 2025-11-16 03:09:44 | 1,064 | 1.70393 | 2.239826 | 1.919795 | 0.535896 | 0.320031 | 0.215865 | 0.535896 | -26.260939 | 0.008803 | 0.02047 | 0.014585 | -26.551786 | 0.003709 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.492794495208161, -0.0669103327485932, -1.056257444110861], [-0.2799826237917965, 3.4897373413252466, -1.031952925088667], [-0.0266993894370631, -0.0712679981641929, 6.140199017975358]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.492794495208161, -0.06691033274859325, -1.056257444110861], [-0.2799826237917965, 3.4897373413252466, -1.031952925088667], [-0.026699389437063112, -0.07126799816419291, 6.140199017975358]], "pbc": [true, true, true], ... | 0.014619 | 0.02047 | [
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-0.17175... | 6 | 6 | 0.198833 | 0.356509 | 0.199114 | 0.361186 | mattergen | dft_band_gap |
mtgn_1354906_Au1F17 | Au1 F17 | Au1 F17 | P1 | 1 | 0.004444 | 2025-11-16 07:52:37 | 1,064 | 1.393022 | 1.526521 | 1.478137 | 0.133499 | 0.048384 | 0.085115 | 0.133499 | -37.469989 | 0.034781 | 0.046544 | 0.055577 | -39.013298 | 0.063885 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.549863236658362, -1.1261304271602637, -1.7019682643592045], [-2.938150119047882, 9.307277627574594, -2.665843009522011], [0.3201405671032437, 0.4334424578390076, 8.184404907961092]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.549863236658362, -1.1261304271602637, -1.7019682643592045], [-2.938150119047882, 9.307277627574594, -2.665843009522011], [0.3201405671032437, 0.4334424578390076, 8.184404907961092]], "pbc": [true, true, true], "a": 5.... | 0.045634 | 0.055577 | [
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-0.234486... | [
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-0.2364763... | 6 | 6 | 0.545804 | 0.649182 | 0.542104 | 0.620341 | mattergen | mattergen_base |
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