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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3652155_K5Bi2Au1 | K5 Bi2 Au1 | K10 Bi4 Au2 | C2/m | 12 | 0.001289 | 2025-11-13 18:15:48 | 1,064 | 3.822196 | 4.20369 | 3.958581 | 0.381494 | 0.245109 | 0.136385 | 0.381494 | -19.330386 | 0.988829 | 0.711625 | 0.713488 | -19.777758 | 0.012733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.754483542032105, 0.1504299721981168, -0.5766884956647017], [-0.7649526918599874, 6.9348508516864875, -1.0736618478890607], [0.0999071457094597, -0.1082248371788107, 7.064768961141147]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.754483542032105, 0.1504299721981168, -0.5766884956647017], [-0.7649526918599874, 6.9348508516864875, -1.0736618478890607], [0.09990714570945969, -0.10822483717881067, 7.064768961141147]], "pbc": [true, true, true], "a... | 0.804647 | 0.988829 | [
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-0.04... | 6 | 6 | 0.555619 | 1.449567 | 0.552985 | 1.44764 | mattergen | mattergen_base |
mtgn_3625744_K4In1Br5 | K4 In1 Br5 | K8 In2 Br10 | C2/m | 12 | 0.000064 | 2025-11-13 18:44:42 | 1,064 | 1.822146 | 1.821817 | 1.825436 | 0.000329 | 0.003619 | 0.00329 | 0.003619 | -30.457829 | 0.004061 | 0.004117 | 0.004163 | -30.800919 | 0.004953 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630766333864372, -6.94876496269e-05, 1.064816930234199], [1.9489547992953673, 7.6681235191284856, 2.1223104445818706], [-0.0022282600172086, 0.0066275347746493, 10.599674250907153]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630766333864372, -6.948764962690733e-05, 1.064816930234199], [1.9489547992953673, 7.6681235191284856, 2.1223104445818706], [-0.002228260017208579, 0.006627534774649273, 10.599674250907153]], "pbc": [true, true, true],... | 0.004114 | 0.004163 | [
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... | 6 | 6 | 0.111012 | 0.090278 | 0.111364 | 0.091063 | mattergen | mattergen_base |
mtgn_3544702_K4Hf1O4 | K4 Hf1 O4 | K8 Hf2 O8 | Cm | 8 | 0.008861 | 2025-11-13 18:43:35 | 1,064 | 1.731446 | 1.732543 | 1.726009 | 0.001097 | 0.006535 | 0.005438 | 0.006535 | -52.304772 | 0.002512 | 0.002511 | 0.002433 | -52.518505 | 0.011977 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.518541203423535, -0.0007841544501031, -3.2877658078654237], [-2.4660691832271464, 5.559538295300876, -2.1419048646213428], [-0.0521335470760944, -0.015331073782807, 6.365986880392403]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.518541203423535, -0.0007841544501031065, -3.2877658078654237], [-2.4660691832271464, 5.559538295300876, -2.1419048646213428], [-0.05213354707609441, -0.015331073782807018, 6.365986880392403]], "pbc": [true, true, true... | 0.002485 | 0.002512 | [
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-0... | 0 | 0 | 0.065923 | 0.017369 | 0.064789 | 0.016496 | mattergen | mattergen_base |
mtgn_611324_K4Ti1S4 | K4 Ti1 S4 | K8 Ti2 S8 | I-42m | 121 | 0.001545 | 2025-11-13 18:27:22 | 1,064 | 2.171713 | 2.173347 | 2.181523 | 0.001634 | 0.008175 | 0.00981 | 0.00981 | -40.216779 | 0.011788 | 0.011802 | 0.011918 | -40.733032 | 0.005903 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.975686046529872, -0.0074056507501902, -2.731471545649847], [-1.2440339662693345, 5.855876622938411, -2.7267879684992673], [-0.0004878241815907, -0.0115034235880813, 7.901374423027551]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.988724030676582, -0.008510727301621748, -2.738955933517561], [-1.2468332209246666, 5.868020090010872, -2.732109220700751], [-0.005722088972584277, -0.015066387306658467, 7.91158088554194]], "pbc": [true, true, true], ... | 0.011836 | 0.011918 | [
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-0.02... | 6 | 6 | -0.075169 | 0.0898 | -0.077075 | 0.089554 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3515588_K4Rb1Bi2Au1 | K4 Rb1 Bi2 Au1 | K8 Rb2 Bi4 Au2 | C2/m | 12 | 0.000744 | 2025-11-13 18:28:44 | 1,064 | 2.727161 | 3.933086 | 3.570887 | 1.205925 | 0.362199 | 0.843725 | 1.205925 | -19.257462 | 0.759544 | 0.796156 | 0.964536 | -19.696747 | 0.020193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.445029200756131, 0.001683314709978, -2.6138452358651736], [-0.2293845585382958, 8.702448286757065, -0.4731195104562549], [0.0807847157707242, -0.3201665305156561, 7.146167423906484]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.445029200756131, 0.0016833147099779846, -2.6138452358651736], [-0.2293845585382958, 8.702448286757065, -0.47311951045625494], [0.08078471577072424, -0.3201665305156561, 7.146167423906484]], "pbc": [true, true, true], ... | 0.840079 | 0.964536 | [
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-0.0546700... | 6 | 6 | 0.52056 | 1.294084 | 0.522505 | 1.301564 | mattergen | mattergen_base |
mtgn_3696201_K4Rb3Cd2 | K4 Rb3 Cd2 | K8 Rb6 Cd4 | C2/m | 12 | -0.000737 | 2025-11-13 18:42:13 | 1,064 | 1.167585 | 0.99724 | 1.119772 | 0.170345 | 0.122532 | 0.047814 | 0.170345 | -8.752978 | 3.063373 | 2.927881 | 2.647147 | -9.3653 | 0.023012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.099843882390033, -0.0159592695720226, 0.002246960938853], [-2.5196810995340533, 8.708759656803698, -0.104241419383637], [-0.0011616715911304, -0.1333733786476316, 13.54198085395582]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.099843882390033, -0.01595926957202262, 0.002246960938852976], [-2.5196810995340533, 8.708759656803698, -0.10424141938363699], [-0.00116167159113036, -0.13337337864763157, 13.54198085395582]], "pbc": [true, true, true]... | 2.879467 | 3.063373 | [
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-0.13817... | 6 | 6 | 0.43694 | 2.753057 | 0.438097 | 2.751297 | mattergen | mattergen_base |
mtgn_1386288_K8Tl2 | K8 Tl2 | K8 Tl2 | P2_1/m | 11 | 0.000605 | 2025-11-13 18:36:29 | 1,064 | 1.00701 | 1.443809 | 1.318268 | 0.436799 | 0.125541 | 0.311258 | 0.436799 | -13.089447 | 2.314923 | 3.00812 | 2.759643 | -13.848248 | 0.032871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.154330836061343, 0.0154218818054496, -0.005677438251077], [-0.040376685969371, 10.52230389864062, -5.35402535236008], [0.0091445915383172, 0.3325112419098211, 11.639208218631724]], "pbc": [true, true, true], "a": 5.15... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.154330836061343, 0.015421881805449587, -0.005677438251077024], [-0.040376685969371044, 10.52230389864062, -5.35402535236008], [0.009144591538317249, 0.33251124190982106, 11.639208218631724]], "pbc": [true, true, true]... | 2.694229 | 3.00812 | [
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-0.09588545... | 6 | 6 | 0.707409 | 2.931153 | 0.705962 | 2.933208 | mattergen | mattergen_base |
mtgn_753035_K3Hg1F6 | K3 Hg1 F6 | K6 Hg2 F12 | C2 | 5 | 0.001209 | 2025-11-13 20:50:51 | 1,064 | 1.644004 | 1.911655 | 1.77404 | 0.267651 | 0.137615 | 0.130036 | 0.267651 | -35.482593 | 0.318825 | 0.2977 | 0.31324 | -36.430458 | 0.022568 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.460421667204154, -0.0091688779935825, -0.0155048754184623], [-3.211955101458478, 4.69228482922166, -3.0415551832545815], [0.0027094555660929, -0.0391512259184588, 6.528821052283031]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.460421667204154, -0.009168877993582498, -0.015504875418462297], [-3.211955101458478, 4.69228482922166, -3.0415551832545815], [0.002709455566092892, -0.0391512259184588, 6.528821052283031]], "pbc": [true, true, true], ... | 0.309922 | 0.318825 | [
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mtgn_3046581_K3Bi1Cl6 | K3 Bi1 Cl6 | K9 Bi3 Cl18 | R3 | 146 | 0.001135 | 2025-11-13 21:06:29 | 1,064 | 1.79179 | 1.792125 | 1.791009 | 0.000335 | 0.001116 | 0.000782 | 0.001116 | -34.218199 | 0.003516 | 0.003515 | 0.00349 | -34.33794 | 0.015979 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.766786598177377, 0.0047281775850863, -3.7461283658331337], [-4.421786047437004, 6.348082317524986, -0.0075203709213631], [0.0498753556560604, 0.0430589553036223, 8.084705726068604]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.766786598177377, 0.004728177585086303, -3.7461283658331337], [-4.421786047437004, 6.348082317524986, -0.0075203709213631275], [0.04987535565606039, 0.04305895530362228, 8.084705726068604]], "pbc": [true, true, true], ... | 0.003507 | 0.003516 | [
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-0.04... | 6 | 6 | 0.094548 | 0.031285 | 0.093464 | 0.032055 | mattergen | mattergen_base |
mtgn_2847425_K6Bi2 | K6 Bi2 | K6 Bi2 | P6_3/mmc | 194 | -0.000072 | 2025-11-13 21:10:11 | 1,064 | 2.607253 | 3.112057 | 3.111828 | 0.504804 | 0.000229 | 0.504575 | 0.504804 | -16.313764 | 0.637472 | 2.051633 | 2.050628 | -17.344784 | 0.011883 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.252892194036147, -0.0003480113324848, 0.002018101754187], [0.0012250819744738, 6.891417082725209, -3.9866033489248665], [-0.002215021031391, 0.0050507887756391, 7.960842039065356]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.252892194036147, -0.00034801133248477025, 0.002018101754187011], [0.0012250819744738359, 6.891417082725209, -3.9866033489248665], [-0.002215021031390951, 0.005050788775639123, 7.960842039065356]], "pbc": [true, true, ... | 1.579911 | 2.051633 | [
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-0.063... | 6 | 6 | 0.451465 | 1.421286 | 0.447007 | 1.417829 | mattergen | mattergen_base |
mtgn_3477346_K2Tl1V1S4 | K2 Tl1 V1 S4 | K4 Tl2 V2 S8 | I-42m | 121 | 0.005248 | 2025-11-13 22:16:14 | 1,064 | 2.893147 | 2.527749 | 2.710193 | 0.365398 | 0.182445 | 0.182954 | 0.365398 | -37.460909 | 0.043586 | 0.026704 | 0.035311 | -37.75898 | 0.009907 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.297674333316432, 0.0021547330502867, -2.340397039890987], [-3.1410324075540825, 5.514135160599873, -2.1854238803004566], [-0.0101717312228622, -0.0011402515137758, 6.72043181481235]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.297674333316432, 0.0021547330502866753, -2.340397039890987], [-3.1410324075540825, 5.514135160599873, -2.1854238803004566], [-0.01017173122286219, -0.001140251513775775, 6.72043181481235]], "pbc": [true, true, true], ... | 0.0352 | 0.043586 | [
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mtgn_1360058_K3Hg2N5 | K3 Hg2 N5 | K6 Hg4 N10 | Cm | 8 | 0.008132 | 2025-11-13 21:10:29 | 1,064 | 0.843205 | 1.582384 | 1.644236 | 0.739179 | 0.061853 | 0.801031 | 0.801031 | -46.040651 | 2.341067 | 0.853428 | 0.960111 | -46.642448 | 0.027846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.489646259507297, 0.0007234789533277, 0.0020210976692316], [2.2452039951143115, 6.369073753790695, 0.5286340429569496], [4.91917234868e-05, 0.0248346565313997, 9.512578241505823]], "pbc": [true, true, true], "a": 4.489... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.489646259507297, 0.0007234789533277472, 0.002021097669231639], [2.2452039951143115, 6.369073753790695, 0.5286340429569496], [4.919172348684353e-05, 0.02483465653139971, 9.512578241505823]], "pbc": [true, true, true], ... | 1.384869 | 2.341067 | [
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0.027577... | 6 | 6 | 1.004384 | 0.340208 | 0.863064 | 0.313286 | mattergen | mattergen_base |
mtgn_984758_K4Ge1S5 | K4 Ge1 S5 | K4 Ge1 S5 | P1 | 1 | 0.003887 | 2025-11-13 19:06:29 | 1,064 | 1.988937 | 2.010215 | 2.086015 | 0.021278 | 0.0758 | 0.097078 | 0.097078 | -38.530159 | 0.008472 | 0.007984 | 0.007622 | -38.835491 | 0.020374 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.099456582395656, 0.1043876515875024, 2.886386211409682], [2.760308171113658, 7.170387073144074, 1.3912330707563734], [0.0701406169716823, 0.0410395805219026, 7.6241947602662306]], "pbc": [true, true, true], "a": 6.748... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.099456582395656, 0.1043876515875024, 2.886386211409682], [2.760308171113658, 7.170387073144074, 1.3912330707563734], [0.07014061697168232, 0.04103958052190256, 7.6241947602662306]], "pbc": [true, true, true], "a": 6.7... | 0.008026 | 0.008472 | [
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-0... | 6 | 6 | 0.084788 | 0.049263 | 0.083463 | 0.048714 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_589499_K4S6 | K4 S6 | K8 S12 | Aea2 | 41 | 0.000717 | 2025-11-13 23:45:10 | 1,064 | 2.013477 | 2.041989 | 2.379488 | 0.028512 | 0.337499 | 0.366011 | 0.366011 | -36.819168 | 0.009387 | 0.010872 | 0.021517 | -36.893616 | 0.032659 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.297272361047335, -0.0191163016559504, -0.0010268446854666], [-1.1308488697926742, 6.198102893111359, 0.0047914643421853], [0.006270087368236, -0.0018380906337812, 7.311822098353604]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.297272361047335, -0.019116301655950352, -0.001026844685466571], [-1.1308488697926742, 6.198102893111359, 0.004791464342185255], [0.00627008736823604, -0.0018380906337812084, 7.311822098353604]], "pbc": [true, true, tr... | 0.013925 | 0.021517 | [
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-0.022... | 6 | 6 | 0.261522 | 0.007169 | 0.261355 | 0.010312 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3400357_K3Ga2Sb4 | K3 Ga2 Sb4 | K3 Ga2 Sb4 | Pm | 6 | 0.00186 | 2025-11-13 21:36:53 | 1,064 | 4.121344 | 3.289591 | 4.151945 | 0.831754 | 0.862355 | 0.030601 | 0.862355 | -28.408982 | 0.453408 | 0.381978 | 0.671155 | -28.899803 | 0.02362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6836863742895325, 0.0044882386095071, -0.0074103656755522], [-0.0100703052286007, 7.481918728829894, -2.1929604974232513], [0.0140481325395026, 0.0975591250303927, 8.786460934225012]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6836863742895325, 0.00448823860950707, -0.007410365675552195], [-0.010070305228600682, 7.481918728829894, -2.1929604974232513], [0.014048132539502628, 0.0975591250303927, 8.786460934225012]], "pbc": [true, true, true]... | 0.50218 | 0.671155 | [
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mtgn_742656_K3Rb1Sb4 | K3 Rb1 Sb4 | K3 Rb1 Sb4 | Pm | 6 | 0.000116 | 2025-11-13 19:52:14 | 1,064 | 2.308359 | 2.902688 | 2.116326 | 0.594329 | 0.786362 | 0.192033 | 0.786362 | -23.882794 | 0.609935 | 0.373223 | 0.186644 | -24.083981 | 0.00612 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536931785133359, -0.0023508338378321, -0.0011858073637326], [0.0039364889662624, 6.525078508854576, -2.7612753068534603], [0.002823820047192, -0.0038630960289528, 11.125472636912674]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536931785133359, -0.002350833837832061, -0.0011858073637326183], [0.0039364889662624235, 6.525078508854576, -2.7612753068534603], [0.002823820047192001, -0.003863096028952832, 11.125472636912674]], "pbc": [true, true,... | 0.389934 | 0.609935 | [
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mtgn_3534443_K3As1O3 | K3 As1 O3 | K6 As2 O6 | Cm | 8 | 0.002055 | 2025-11-13 21:25:11 | 1,064 | 1.811773 | 1.811358 | 1.784941 | 0.000415 | 0.026417 | 0.026832 | 0.026832 | -33.375581 | 0.004636 | 0.004141 | 0.003894 | -33.606133 | 0.02236 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.657827619232167, -0.3187018403886194, -2.7360371604321654], [-2.218247367365288, 5.332216862386849, -2.4997259073796525], [-0.3705938420701906, -0.3894776183322118, 5.531629952151618]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.659106477649401, -0.32150942931216936, -2.7311509840671304], [-2.223334154693433, 5.329310376468752, -2.4989336171396115], [-0.36792926539870985, -0.3891532583800304, 5.526997071306002]], "pbc": [true, true, true], "a... | 0.004224 | 0.004636 | [
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mtgn_646083_K3V1O4 | K3 V1 O4 | K6 V2 O8 | Cm | 8 | 0.003067 | 2025-11-13 19:20:22 | 1,064 | 1.818795 | 1.81224 | 1.822475 | 0.006555 | 0.010235 | 0.00368 | 0.010235 | -48.851951 | 0.003931 | 0.003863 | 0.003923 | -45.886551 | 0.005057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.268624840343031, -0.0507439983689478, 2.9138746342054858], [1.452870645739157, 5.06093845366247, 3.281180914659923], [0.0072360785133897, -0.0034058779234667, 6.2008337007052585]], "pbc": [true, true, true], "a": 6.02... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.268624840343031, -0.050743998368947836, 2.9138746342054858], [1.452870645739157, 5.06093845366247, 3.281180914659923], [0.00723607851338972, -0.003405877923466701, 6.2008337007052585]], "pbc": [true, true, true], "a":... | 0.003906 | 0.003931 | [
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mtgn_2872412_K2Zn1Hg1Br6 | K2 Zn1 Hg1 Br6 | K2 Zn1 Hg1 Br6 | P1 | 1 | 0.001028 | 2025-11-13 22:07:16 | 1,064 | 1.79845 | 1.935235 | 1.801866 | 0.136785 | 0.133369 | 0.003417 | 0.136785 | -24.514136 | 0.004671 | 0.005917 | 0.004745 | -24.843424 | 0.031929 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.360664186441981, -0.001443730555209, -0.4479163256362786], [-3.5515326174841273, 7.064170166110391, -1.3773714632695246], [-0.0009116257429524, 0.0317123670126956, 8.902805521775864]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.360664186441981, -0.0014437305552089856, -0.44791632563627864], [-3.5515326174841273, 7.064170166110391, -1.3773714632695246], [-0.0009116257429523985, 0.03171236701269555, 8.902805521775864]], "pbc": [true, true, tru... | 0.005111 | 0.005917 | [
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0.... | 6 | 6 | 0.117533 | 0.060893 | 0.117103 | 0.063532 | mattergen | mattergen_base |
mtgn_3490627_K2Rb1Ta1O4 | K2 Rb1 Ta1 O4 | K4 Rb2 Ta2 O8 | I-4 | 82 | 0.002641 | 2025-11-13 23:51:24 | 1,064 | 1.679584 | 1.68009 | 1.684459 | 0.000506 | 0.004369 | 0.004875 | 0.004875 | -52.536629 | 0.001905 | 0.001905 | 0.001929 | -52.710793 | 0.002149 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.250855833225186, -0.0011867583080987, -2.397579617131152], [-1.0959172844468956, 5.131490350127854, -2.4005235560163243], [0.013837770360895, 0.020353075655053, 6.973085767453711]], "pbc": [true, true, true], "a": 5.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.250855833225186, -0.0011867583080987008, -2.397579617131152], [-1.0959172844468956, 5.131490350127854, -2.4005235560163243], [0.013837770360895004, 0.02035307565505303, 6.973085767453711]], "pbc": [true, true, true], ... | 0.001913 | 0.001929 | [
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mtgn_3069125_K3Mg2Te4 | K3 Mg2 Te4 | K6 Mg4 Te8 | C2/m | 12 | 0.002552 | 2025-11-13 21:38:41 | 1,064 | 2.196645 | 2.380544 | 2.60568 | 0.183899 | 0.225136 | 0.409035 | 0.409035 | -26.88825 | 0.161087 | 0.16429 | 0.515624 | -27.482531 | 0.020506 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.458253319563931, -0.0039603673838587, -1.093086393668946], [-1.0010311313231646, 7.50551067943185, -4.097225307846171], [0.1392769657522059, -0.1944056038725304, 10.207031084568708]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.458253319563931, -0.003960367383858678, -1.093086393668946], [-1.0010311313231646, 7.50551067943185, -4.097225307846171], [0.13927696575220594, -0.1944056038725304, 10.207031084568708]], "pbc": [true, true, true], "a"... | 0.280333 | 0.515624 | [
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mtgn_1377459_K2Rb1W1O4 | K2 Rb1 W1 O4 | K4 Rb2 W2 O8 | I-42m | 121 | 0.021002 | 2025-11-13 23:56:21 | 1,064 | 2.090493 | 2.092252 | 2.093061 | 0.001759 | 0.000809 | 0.002569 | 0.002569 | -50.594528 | 0.040732 | 0.04022 | 0.040061 | -44.650944 | 0.04023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.46236204665572, 0.0792569302344524, -2.723778729697751], [-3.400418721640923, 5.030948024050402, -0.6563388023364288], [0.0465990961661449, -0.072456479351102, 6.106015424148373]], "pbc": [true, true, true], "a": 6.10... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.46236204665572, 0.07925693023445243, -2.723778729697751], [-3.400418721640923, 5.030948024050402, -0.6563388023364288], [0.046599096166144945, -0.07245647935110197, 6.106015424148373]], "pbc": [true, true, true], "a":... | 0.040338 | 0.040732 | [
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mtgn_3605359_K3Au2O4 | K3 Au2 O4 | K6 Au4 O8 | C2/m | 12 | null | 2025-11-13 21:36:33 | 1,064 | 1.983931 | 2.001765 | 1.968041 | 0.017834 | 0.033725 | 0.01589 | 0.033725 | -36.621159 | 2.855921 | 0.144447 | 0.486194 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.14957584720189, -0.0009472966028951, 1.3595293908358745], [2.21259000064811, 5.99197460780656, 0.2659353546442438], [-0.0378267416041098, -0.0344844994393487, 7.1333678408162955]], "pbc": [true, true, true], "a": 4.36... | null | 1.162187 | 2.855921 | null | [
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mtgn_1282775_K2Sr1Au1O4 | K2 Sr1 Au1 O4 | K4 Sr2 Au2 O8 | I-4 | 82 | 0.010639 | 2025-11-13 22:59:04 | 1,064 | 1.679741 | 1.728758 | 1.935033 | 0.049018 | 0.206274 | 0.255292 | 0.255292 | -37.031446 | 0.266886 | 0.285841 | 0.384645 | -37.124252 | 0.005547 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.745566207087001, 0.0241700535186267, -3.1698151066208156], [-0.5079183343501171, 4.733995609600008, -3.1778422650866744], [-0.0033395119786435, -0.0128532208960395, 6.359541652975621]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.745566207087001, 0.02417005351862671, -3.1698151066208156], [-0.5079183343501171, 4.733995609600008, -3.1778422650866744], [-0.0033395119786435055, -0.012853220896039476, 6.359541652975621]], "pbc": [true, true, true]... | 0.312457 | 0.384645 | [
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mtgn_3394657_K3H2Cl5 | K3 H2 Cl5 | K6 H4 Cl10 | Cm | 8 | 0.002386 | 2025-11-13 20:56:10 | 1,064 | 1.505789 | 1.573754 | 1.577879 | 0.067965 | 0.004125 | 0.07209 | 0.07209 | -32.852832 | 0.001029 | 0.001303 | 0.001363 | -33.006382 | 0.018726 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.465700762353017, -0.0071630441828069, 0.0152242114749924], [2.232903432283372, 7.055484833621472, 2.654919397248034], [-0.0349017510894748, -0.1027760167828092, 9.863882456164554]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.465700762353017, -0.007163044182806888, 0.015224211474992403], [2.232903432283372, 7.055484833621472, 2.654919397248034], [-0.034901751089474825, -0.10277601678280922, 9.863882456164554]], "pbc": [true, true, true], "... | 0.001232 | 0.001363 | [
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mtgn_2875500_K2Sr1Hf1S4 | K2 Sr1 Hf1 S4 | K2 Sr1 Hf1 S4 | P2/m | 10 | null | 2025-11-13 22:54:50 | 1,064 | 2.641153 | 2.452672 | 2.40908 | 0.18848 | 0.043592 | 0.232072 | 0.232072 | -43.128535 | 0.041081 | 0.014189 | 0.012993 | -43.304562 | 0.003343 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.009862933705737, -6.05710370799e-05, -5.57079749918e-05], [4.33005654481e-05, 6.843990018509831, -2.158305197495016], [0.0009603150635252, 0.0185296792813803, 7.666951479370652]], "pbc": [true, true, true], "a": 4.009... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.009862933705737, -6.057103707991682e-05, -5.570797499177494e-05], [4.330056544810271e-05, 6.843990018509831, -2.158305197495016], [0.0009603150635252313, 0.018529679281380287, 7.666951479370652]], "pbc": [true, true, ... | 0.022754 | 0.041081 | [
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0.04... | 6 | 6 | 0.123368 | 0.057615 | 0.127408 | 0.059512 | mattergen | mattergen_base |
mtgn_644628_K2W1O1F6 | K2 W1 O1 F6 | K2 W1 O1 F6 | P1 | 1 | -0.003533 | 2025-11-13 22:12:52 | 1,064 | 1.591887 | 1.6304 | 1.549388 | 0.038514 | 0.081013 | 0.042499 | 0.081013 | -58.235583 | 0.001665 | 0.002085 | 0.001291 | -52.556908 | 0.012829 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.493160245633793, -0.035220248359599, -2.4441758492268852], [-1.4631763361810808, 4.77131905809575, -2.7273749030136045], [-0.098493885832652, -0.0159170841836602, 7.231292581779535]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.493160245633793, -0.035220248359598985, -2.4441758492268852], [-1.4631763361810808, 4.77131905809575, -2.7273749030136045], [-0.09849388583265198, -0.015917084183660175, 7.231292581779535]], "pbc": [true, true, true],... | 0.00168 | 0.002085 | [
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mtgn_3639680_K2W1O4 | K2 W1 O4 | K4 W2 O8 | I-42m | 121 | 0.003642 | 2025-11-13 22:05:16 | 1,064 | 1.625424 | 1.62484 | 1.623978 | 0.000585 | 0.000862 | 0.001446 | 0.001446 | -50.066366 | 0.001938 | 0.001939 | 0.00194 | -43.453552 | 0.004814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.525579148494526, -0.0008805029357196, -3.221783870158844], [-1.7584380917967033, 5.237986521947955, -3.2292841513843653], [-0.0041174361138929, 0.0006462656978805, 6.445465876011704]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.525579148494526, -0.000880502935719649, -3.221783870158844], [-1.7584380917967033, 5.237986521947955, -3.2292841513843653], [-0.004117436113892921, 0.0006462656978804512, 6.445465876011704]], "pbc": [true, true, true]... | 0.001939 | 0.00194 | [
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mtgn_660298_K3H6Ir1 | K3 H6 Ir1 | K3 H6 Ir1 | P-3m1 | 164 | -0.000004 | 2025-11-13 20:45:58 | 1,064 | 1.758356 | 1.758271 | 1.8012 | 0.000085 | 0.042929 | 0.042844 | 0.042929 | -35.867343 | 0.004152 | 0.004152 | 0.004608 | -36.120148 | 0.012894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8225517081905425, 0.0027530228945348, 0.0064155986155892], [-2.9170126945195074, 5.039981652785534, -0.0055207392398611], [0.0013639808863663, 0.0001146278214463, 6.705019141574657]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8225517081905425, 0.00275302289453481, 0.0064155986155892035], [-2.9170126945195074, 5.039981652785534, -0.0055207392398611095], [0.001363980886366259, 0.0001146278214462957, 6.705019141574657]], "pbc": [true, true, t... | 0.004304 | 0.004608 | [
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mtgn_3415632_K4Ga3Sn3 | K4 Ga3 Sn3 | K8 Ga6 Sn6 | Cm | 8 | 0.001081 | 2025-11-13 19:15:58 | 1,064 | 4.462114 | 3.979723 | 4.084964 | 0.482391 | 0.10524 | 0.37715 | 0.482391 | -26.076662 | 1.524815 | 0.963534 | 1.509414 | -27.497318 | 0.02376 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.127555001009105, -0.0393763361405939, -4.1285661489183205], [-1.1305763188135054, 5.470481798365139, -2.0058989957954174], [-0.320198151827594, 0.16871936262298, 9.429141498639154]], "pbc": [true, true, true], "a": 8.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.127555001009105, -0.039376336140593916, -4.1285661489183205], [-1.1305763188135054, 5.470481798365139, -2.0058989957954174], [-0.320198151827594, 0.16871936262298004, 9.429141498639154]], "pbc": [true, true, true], "a... | 1.332588 | 1.524815 | [
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mtgn_3157004_K3Rb3Au2O2 | K3 Rb3 Au2 O2 | K6 Rb6 Au4 O4 | Amm2 | 38 | 0.000447 | 2025-11-13 20:07:09 | 1,064 | 2.028779 | 2.105601 | 2.105747 | 0.076822 | 0.000145 | 0.076967 | 0.076967 | -29.506587 | 0.367758 | 0.452721 | 0.45174 | -29.904303 | 0.016019 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.67230667880779, -0.0009598656964813, 0.0008711222487942], [0.0014699784771225, 7.547984917945718, 0.2070935922402999], [-0.0006031605422014, 0.0223118652465241, 7.5509236371345105]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.67230667880779, -0.0009598656964812735, 0.0008711222487942067], [0.0014699784771225067, 7.547984917945718, 0.2070935922402999], [-0.000603160542201381, 0.02231186524652409, 7.5509236371345105]], "pbc": [true, true, tr... | 0.424073 | 0.452721 | [
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mtgn_3623965_K2Rb2Pt1O5 | K2 Rb2 Pt1 O5 | K4 Rb4 Pt2 O10 | C2/m | 12 | 0.003827 | 2025-11-14 00:14:57 | 1,064 | 1.576959 | 3.402997 | 3.346997 | 1.826038 | 0.056 | 1.770038 | 1.826038 | -44.509168 | 0.550997 | 1.689878 | 1.264432 | -45.081226 | 0.011655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.055789496137471, 0.0030768546285937, -1.197158480419966], [-2.1078599576253096, 7.2483493816457765, 0.347336388432841], [-0.0662178349334549, -0.0332763833409738, 7.242891275329923]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.055789496137471, 0.003076854628593651, -1.197158480419966], [-2.1078599576253096, 7.2483493816457765, 0.34733638843284104], [-0.06621783493345491, -0.033276383340973825, 7.242891275329923]], "pbc": [true, true, true],... | 1.168436 | 1.689878 | [
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mtgn_656440_K2Te1Br6 | K2 Te1 Br6 | K4 Te2 Br12 | C2/m | 12 | 0.001716 | 2025-11-13 22:41:25 | 1,064 | 2.150391 | 2.145641 | 2.143564 | 0.00475 | 0.002077 | 0.006827 | 0.006827 | -24.265419 | 0.013439 | 0.013213 | 0.012829 | -24.358053 | 0.007534 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.762163209801768, -0.0130969728329032, 2.641968655613804], [0.0306558493377167, 7.055105034110196, 4.071277947692558], [-0.0024510290970595, -0.0017376045447274, 8.13027367653465]], "pbc": [true, true, true], "a": 7.25... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.762163209801768, -0.01309697283290325, 2.641968655613804], [0.030655849337716652, 7.055105034110196, 4.071277947692558], [-0.002451029097059463, -0.0017376045447273876, 8.13027367653465]], "pbc": [true, true, true], "... | 0.01316 | 0.013439 | [
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0.00234... | 6 | 6 | 0.150902 | 0.052406 | 0.149677 | 0.053895 | mattergen | mattergen_base |
mtgn_3283616_K2Te1H2 | K2 Te1 H2 | K4 Te2 H4 | I4/mmm | 139 | 0.006464 | 2025-11-13 22:28:25 | 1,064 | 2.034493 | 2.057734 | 2.077421 | 0.023241 | 0.019687 | 0.042928 | 0.042928 | -15.080741 | 0.007864 | 0.008334 | 0.008761 | -15.024328 | 0.001146 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.010151346813156, 0.0297770222303621, -2.770656149355175], [-3.257955875332807, 4.702593839111509, -0.1678845464606827], [0.0221462198831103, -0.0422234403237643, 5.741263587531814]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.012620338180854, 0.04836310421310101, -2.753580587228486], [-3.2570734307095246, 4.6938809621447755, -0.19399044528166912], [0.03579768444154422, -0.06493649106211119, 5.7305853815562715]], "pbc": [true, true, true], ... | 0.00832 | 0.008761 | [
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mtgn_3384033_K2Si1Ag1Te4 | K2 Si1 Ag1 Te4 | K4 Si2 Ag2 Te8 | I-42m | 121 | 0.003448 | 2025-11-13 23:34:03 | 1,064 | 2.649287 | 2.852676 | 2.710732 | 0.203389 | 0.141944 | 0.061445 | 0.203389 | -26.446019 | 0.341941 | 0.42844 | 0.370767 | -26.884253 | 0.010362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.836541450999687, 0.0215562092645269, -1.987798795625981], [-3.8470771047260706, 5.652029550265333, -1.9885301666565622], [-0.0061586817213331, -0.022332300343893, 7.1160444545072234]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.836541450999687, 0.02155620926452694, -1.987798795625981], [-3.8470771047260706, 5.652029550265333, -1.9885301666565622], [-0.006158681721333064, -0.02233230034389302, 7.1160444545072234]], "pbc": [true, true, true], ... | 0.380383 | 0.42844 | [
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0.0330576725... | 1 | 1 | 0.313867 | 0.157891 | 0.304124 | 0.141822 | mattergen | mattergen_base |
mtgn_3492345_K2Te1W1O6 | K2 Te1 W1 O6 | K2 Te1 W1 O6 | P1 | 1 | 0.003742 | 2025-11-13 22:31:09 | 1,064 | 1.938716 | 1.889422 | 1.915024 | 0.049293 | 0.025601 | 0.023692 | 0.049293 | -66.082772 | 0.00441 | 0.004155 | 0.003995 | -59.629482 | 0.018828 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.146764444943526, 0.0325604153451613, -2.213408823026196], [-3.283449034615253, 4.992318533084253, -0.6427994574151175], [-0.0708205735490031, -0.0390262703404464, 6.777098491514068]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.146764444943526, 0.03256041534516127, -2.213408823026196], [-3.283449034615253, 4.992318533084253, -0.6427994574151175], [-0.0708205735490031, -0.03902627034044636, 6.777098491514068]], "pbc": [true, true, true], "a":... | 0.004187 | 0.00441 | [
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mtgn_1324010_K3I1O6 | K3 I1 O6 | K12 I4 O24 | Fm-3m | 225 | 0.010021 | 2025-11-13 20:23:20 | 1,064 | 1.650129 | 1.64673 | 1.682389 | 0.003399 | 0.035659 | 0.03226 | 0.035659 | -43.44822 | 1.886246 | 1.887013 | 1.878252 | -43.801884 | 0.000293 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.478060925160057, -0.0043265306749838, 3.1649184282350205], [1.8232527253137545, 5.162275069609433, 3.1656732626976014], [-0.0110284900641713, -0.0087887436370062, 6.330398135939149]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.478060925160057, -0.00432653067498381, 3.1649184282350205], [1.8232527253137545, 5.162275069609433, 3.1656732626976014], [-0.011028490064171313, -0.008788743637006177, 6.330398135939149]], "pbc": [true, true, true], "... | 1.883837 | 1.887013 | [
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mtgn_3446914_K6Sb2 | K6 Sb2 | K6 Sb2 | P6_3/mmc | 194 | 0.000374 | 2025-11-13 19:42:50 | 1,064 | 2.536644 | 3.19618 | 3.195203 | 0.659536 | 0.000978 | 0.658558 | 0.659536 | -17.034822 | 0.620051 | 1.799241 | 1.797726 | -18.130713 | 0.00996 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.077540358723879, -0.001638533736951, 0.0070407182970961], [0.0044509103208381, 6.804315388254966, -3.926802444866475], [-0.0089990986406689, -0.0014741428195477, 7.857127330260527]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.077540358723879, -0.001638533736950953, 0.007040718297096114], [0.0044509103208381, 6.804315388254966, -3.926802444866475], [-0.008999098640668862, -0.0014741428195476896, 7.857127330260527]], "pbc": [true, true, true... | 1.405673 | 1.799241 | [
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mtgn_3249528_K3Ti1Cu1S4 | K3 Ti1 Cu1 S4 | K6 Ti2 Cu2 S8 | I222 | 23 | 0.004341 | 2025-11-13 19:37:25 | 1,064 | 2.333891 | 2.099779 | 2.144855 | 0.234112 | 0.045076 | 0.189036 | 0.234112 | -41.607211 | 0.018617 | 0.013144 | 0.01429 | -42.258099 | 0.007386 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.391070702964721, 0.0050030765405873, -2.103149410373615], [-1.2332325386638001, 6.352187246273448, -3.140434983215291], [0.0783249231128478, -0.017013912275076, 8.158546478917593]], "pbc": [true, true, true], "a": 5.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.391070702964721, 0.005003076540587308, -2.103149410373615], [-1.2332325386638001, 6.352187246273448, -3.140434983215291], [0.07832492311284782, -0.017013912275075975, 8.158546478917593]], "pbc": [true, true, true], "a... | 0.01535 | 0.018617 | [
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-0.03... | 6 | 6 | 0.052754 | 0.085376 | 0.054059 | 0.087704 | mattergen | mattergen_base |
mtgn_3476639_K2Sn1Au1 | K2 Sn1 Au1 | K6 Sn3 Au3 | R3m | 160 | 0.001572 | 2025-11-13 23:18:10 | 1,064 | 3.180265 | 3.331705 | 2.259197 | 0.15144 | 1.072508 | 0.921068 | 1.072508 | -10.188558 | 1.281984 | 1.124259 | 2.611393 | -10.649081 | 0.042552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4927761832212925, 0.0096354977831768, 1.6364801150605455], [1.9391734781506622, 4.053726954739524, 1.6336085906073987], [-0.7643875352345243, -0.4752679019305656, 9.10019432210533]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4927761832212925, 0.009635497783176804, 1.6364801150605455], [1.9391734781506622, 4.053726954739524, 1.6336085906073987], [-0.7643875352345243, -0.4752679019305656, 9.10019432210533]], "pbc": [true, true, true], "a": ... | 1.672545 | 2.611393 | [
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mtgn_3603668_K3Al1F6 | K3 Al1 F6 | K3 Al1 F6 | P-31m | 162 | 0.002847 | 2025-11-13 21:24:56 | 1,064 | 1.312174 | 1.313431 | 1.313507 | 0.001257 | 0.000076 | 0.001333 | 0.001333 | -49.160547 | 0.000343 | 0.000343 | 0.000343 | -49.827831 | 0.001061 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.562972458024333, 0.0054492345401047, 0.0009525688593195], [-0.0013451633022095, 5.465223749377188, -3.1696913166553577], [0.0009692983947898, 0.0142287056675903, 6.321073770380929]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.562972458024333, 0.005449234540104692, 0.0009525688593195271], [-0.001345163302209485, 5.465223749377188, -3.1696913166553577], [0.0009692983947897562, 0.014228705667590305, 6.321073770380929]], "pbc": [true, true, tr... | 0.000343 | 0.000343 | [
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mtgn_3268093_K3As1S4 | K3 As1 S4 | K3 As1 S4 | P-43m | 215 | 0.006125 | 2025-11-13 21:16:18 | 1,064 | 1.624104 | 1.623735 | 1.624351 | 0.000369 | 0.000616 | 0.000246 | 0.000616 | -31.014651 | 0.003817 | 0.003818 | 0.003817 | -31.084557 | 0.000196 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.749467514186473, 0.0025527892536781, -0.0213606973434136], [-0.0586335793715436, 7.74329364113667, 0.0094013148849376], [-0.0117446180807729, 0.0234201960962997, 7.75510660933872]], "pbc": [true, true, true], "a": 7.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.749467514186473, 0.002552789253678107, -0.02136069734341364], [-0.05863357937154364, 7.74329364113667, 0.00940131488493757], [-0.011744618080772857, 0.023420196096299747, 7.75510660933872]], "pbc": [true, true, true],... | 0.003818 | 0.003818 | [
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mtgn_3654906_K3Pt1N4 | K3 Pt1 N4 | K6 Pt2 N8 | C2/m | 12 | -0.003631 | 2025-11-13 20:13:41 | 1,064 | 1.579096 | 2.550301 | 3.342403 | 0.971204 | 0.792102 | 1.763307 | 1.763307 | -43.513126 | 0.828037 | 0.852135 | 0.954074 | -44.396187 | 0.011208 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3445354565873755, 0.0076148159501152, -1.1085917781049839], [-0.530134246692411, 6.869466717947867, -2.0303115941778294], [-0.2656542400971172, -1.9480390859782466, 8.014234436134709]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.35832648155225, 0.007751161570522105, -1.1120318220663714], [-0.5488036789189983, 7.071282080146431, -2.10264039294517], [-0.2971543374220993, -2.1197975849473094, 7.91801991285723]], "pbc": [true, true, true], "a": 4... | 0.878082 | 0.954074 | [
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mtgn_1281804_K2Sr1I4 | K2 Sr1 I4 | K4 Sr2 I8 | C2/m | 12 | 0.002015 | 2025-11-13 22:57:47 | 1,064 | 1.805993 | 1.803056 | 1.804525 | 0.002937 | 0.001469 | 0.001468 | 0.002937 | -20.845863 | 0.003378 | 0.003355 | 0.003325 | -21.040642 | 0.009238 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9351686702826605, -0.0014567717901807, 0.0012535299070315], [-2.462200273750718, 7.7326654601792, -2.1202318699073643], [-0.0007574888723116, 0.0268414010193702, 9.268327218274589]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9351686702826605, -0.0014567717901806854, 0.0012535299070314705], [-2.462200273750718, 7.7326654601792, -2.1202318699073643], [-0.0007574888723116443, 0.02684140101937019, 9.268327218274589]], "pbc": [true, true, true... | 0.003353 | 0.003378 | [
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mtgn_3653570_K4H3F1 | K4 H3 F1 | K8 H6 F2 | Cmmm | 65 | 0.001557 | 2025-11-13 18:50:56 | 1,064 | 1.628315 | 1.626533 | 1.626256 | 0.001782 | 0.000277 | 0.002059 | 0.002059 | -22.765205 | 0.00304 | 0.002982 | 0.002952 | -22.948551 | 0.004253 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.961082347491554, 0.0018636569168384, -0.0013521347003593], [-0.0047484060056557, 6.457739558405819, -2.284425687661962], [0.0019448340187013, -0.0095783180627055, 6.8511370104677765]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.961082347491554, 0.0018636569168383617, -0.0013521347003592648], [-0.004748406005655713, 6.457739558405819, -2.284425687661962], [0.001944834018701294, -0.009578318062705544, 6.8511370104677765]], "pbc": [true, true, ... | 0.002991 | 0.00304 | [
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mtgn_3072702_K2Zn1Ge1S4 | K2 Zn1 Ge1 S4 | K4 Zn2 Ge2 S8 | C2 | 5 | 0.002547 | 2025-11-13 21:49:23 | 1,064 | 2.242465 | 2.097508 | 2.105503 | 0.144958 | 0.007995 | 0.136962 | 0.144958 | -31.288319 | 0.00709 | 0.006198 | 0.006554 | -31.68214 | 0.00543 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.733554636505361, 0.0632980259428381, -1.845696900372623], [-2.7268179889010655, 5.836682951610732, -1.7978341253733001], [0.0686631302494146, -0.0654040110032612, 6.686631158269575]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.733554636505361, 0.06329802594283815, -1.845696900372623], [-2.7268179889010655, 5.836682951610732, -1.7978341253733001], [0.0686631302494146, -0.06540401100326121, 6.686631158269575]], "pbc": [true, true, true], "a":... | 0.006614 | 0.00709 | [
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mtgn_1377681_K2Sn2Te3 | K2 Sn2 Te3 | K4 Sn4 Te6 | C2/m | 12 | 0.00311 | 2025-11-13 23:37:02 | 1,064 | 3.323284 | 2.304593 | 3.441742 | 1.018691 | 1.137149 | 0.118458 | 1.137149 | -23.250299 | 0.23731 | 0.969716 | 0.399986 | -23.89538 | 0.026294 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.409256791812807, -0.0037773447999169, -1.1556961907588876], [-0.3971256336346037, 7.364201840415488, -1.5373441192696338], [-0.0387709541292805, 0.6830775266170765, 8.84266413497433]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.409256791812807, -0.0037773447999168773, -1.1556961907588876], [-0.39712563363460374, 7.364201840415488, -1.5373441192696338], [-0.038770954129280465, 0.6830775266170765, 8.84266413497433]], "pbc": [true, true, true],... | 0.535671 | 0.969716 | [
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mtgn_3674395_K2Si1Cl1F5 | K2 Si1 Cl1 F5 | K4 Si2 Cl2 F10 | I4mm | 107 | 0.003219 | 2025-11-13 23:26:05 | 1,064 | 1.478411 | 1.484419 | 1.488523 | 0.006008 | 0.004104 | 0.010111 | 0.010111 | -44.060993 | 0.000609 | 0.00064 | 0.000638 | -44.53651 | 0.009943 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.336373413861445, -0.0221605726827769, -2.904477810010548], [-3.42821918165401, 5.002965376296445, -0.234151849486799], [-0.021123891513047, -0.0045706335549249, 6.069173033992782]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.336373413861445, -0.022160572682776915, -2.904477810010548], [-3.42821918165401, 5.002965376296445, -0.23415184948679904], [-0.021123891513047027, -0.004570633554924914, 6.069173033992782]], "pbc": [true, true, true],... | 0.000629 | 0.00064 | [
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mtgn_3598006_K3As1O4 | K3 As1 O4 | K6 As2 O8 | Cm | 8 | 0.003781 | 2025-11-13 21:14:15 | 1,064 | 1.64256 | 1.642408 | 1.644446 | 0.000152 | 0.002038 | 0.001886 | 0.002038 | -41.014744 | 0.001857 | 0.001887 | 0.001855 | -41.149837 | 0.006767 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.286918200030746, -0.0071435515979206, 3.277952843351654], [1.7335514169680932, 5.054213634664717, 2.7307693639649058], [0.052539440997204, -0.0490706737458387, 6.206255302771748]], "pbc": [true, true, true], "a": 6.22... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.286918200030746, -0.007143551597920625, 3.277952843351654], [1.7335514169680932, 5.054213634664717, 2.7307693639649058], [0.052539440997204, -0.0490706737458387, 6.206255302771748]], "pbc": [true, true, true], "a": 6.... | 0.001866 | 0.001887 | [
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mtgn_3316885_K3Sb1Br6 | K3 Sb1 Br6 | K3 Sb1 Br6 | P-31m | 162 | -0.000085 | 2025-11-13 19:37:33 | 1,064 | 1.85425 | 1.854088 | 1.858398 | 0.000162 | 0.00431 | 0.004148 | 0.00431 | -30.550688 | 0.006499 | 0.006499 | 0.006511 | -30.579794 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.118726978459797, -0.0066049237798332, 0.0073868914160693], [4.065467732783897, 7.025887651637934, 0.0260159470784188], [-0.0012676534661781, -0.0071975010908999, 8.324313650655082]], "pbc": [true, true, true], "a": 8.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.118726978459797, -0.006604923779833157, 0.0073868914160692715], [4.065467732783897, 7.025887651637934, 0.02601594707841885], [-0.0012676534661780832, -0.007197501090899877, 8.324313650655082]], "pbc": [true, true, tru... | 0.006503 | 0.006511 | [
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mtgn_3525431_K3P1S4 | K3 P1 S4 | K6 P2 S8 | I-42m | 121 | 0.008292 | 2025-11-13 20:08:29 | 1,064 | 1.960618 | 1.955843 | 1.957913 | 0.004775 | 0.00207 | 0.002705 | 0.004775 | -32.611868 | 0.004718 | 0.004678 | 0.004699 | -32.697361 | 0.003042 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.5109987101107825, 0.015144083537654, 2.3485327817050745], [3.297634494314391, 5.662907276291062, -2.2321983760379585], [0.0061852356075922, 0.0239048426408018, 6.9191053230211015]], "pbc": [true, true, true], "a": 6.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.5109987101107825, 0.015144083537654023, 2.3485327817050745], [3.297634494314391, 5.662907276291062, -2.2321983760379585], [0.006185235607592237, 0.023904842640801772, 6.9191053230211015]], "pbc": [true, true, true], "... | 0.004698 | 0.004718 | [
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mtgn_643103_K4Zn2O4 | K4 Zn2 O4 | K8 Zn4 O8 | C2/m | 12 | 0.000307 | 2025-11-13 21:44:20 | 1,064 | 1.750899 | 1.937008 | 1.874721 | 0.186109 | 0.062288 | 0.123821 | 0.186109 | -39.332645 | 0.006939 | 0.010041 | 0.016642 | -39.944626 | 0.011363 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.941200478378961, -0.0095613693224763, 2.260118282715701], [1.6784210913338902, 6.377683595933749, 2.881771700099619], [-0.0540124300295987, -0.0164803648217997, 6.631356684543069]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.941200478378961, -0.009561369322476303, 2.260118282715701], [1.6784210913338902, 6.377683595933749, 2.881771700099619], [-0.054012430029598685, -0.016480364821799726, 6.631356684543069]], "pbc": [true, true, true], "a... | 0.011208 | 0.016642 | [
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mtgn_2941858_K2Pt1Br4 | K2 Pt1 Br4 | K4 Pt2 Br8 | I4/mmm | 139 | 0.001904 | 2025-11-14 00:31:45 | 1,064 | 1.992294 | 1.915836 | 1.917453 | 0.076459 | 0.001617 | 0.074841 | 0.076459 | -22.755986 | 0.006048 | 0.005089 | 0.005111 | -22.734541 | 0.00063 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.31366299359213, 0.0049027553002541, -2.857250396581335], [-3.689468658503067, 5.730602270536546, -1.2235811993013455], [1.70063766624e-05, 0.0039812106193567, 6.924386164865377]], "pbc": [true, true, true], "a": 6.930... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.31366299359213, 0.004902755300254141, -2.857250396581335], [-3.689468658503067, 5.730602270536546, -1.2235811993013455], [1.7006376662358312e-05, 0.0039812106193566855, 6.924386164865377]], "pbc": [true, true, true], ... | 0.005416 | 0.006048 | [
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mtgn_2876532_K2Si1Hg1O4 | K2 Si1 Hg1 O4 | K4 Si2 Hg2 O8 | I-4 | 82 | null | 2025-11-13 23:12:33 | 1,064 | 1.963813 | 1.95304 | 1.944754 | 0.010773 | 0.008286 | 0.01906 | 0.01906 | -41.818831 | 0.007944 | 0.00809 | 0.008176 | -42.039169 | 0.002289 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.087053853176341, 0.0100722383805857, -3.009625317537288], [-1.7878022486583163, 4.7661973734318925, -3.00474824129688], [-0.0581789916996388, -0.090080774699799, 5.704928490083137]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.087053853176341, 0.010072238380585711, -3.009625317537288], [-1.7878022486583163, 4.7661973734318925, -3.00474824129688], [-0.05817899169963883, -0.090080774699799, 5.704928490083137]], "pbc": [true, true, true], "a":... | 0.00807 | 0.008176 | [
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mtgn_3621737_K2Ta1P1N4 | K2 Ta1 P1 N4 | K4 Ta2 P2 N8 | I-4 | 82 | null | 2025-11-13 22:41:54 | 1,064 | 2.312673 | 2.3088 | 2.303422 | 0.003873 | 0.005377 | 0.009251 | 0.009251 | -58.885959 | 0.007545 | 0.007493 | 0.007402 | -58.931602 | 0.008253 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.916644077865858, -0.0040861803048385, -2.7966425659916396], [-1.5842346940919845, 4.65760423082056, -2.789506368413728], [-0.0232408493395275, -0.0398512189696583, 5.677786077516884]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.916644077865858, -0.004086180304838484, -2.7966425659916396], [-1.5842346940919845, 4.65760423082056, -2.789506368413728], [-0.023240849339527466, -0.03985121896965826, 5.677786077516884]], "pbc": [true, true, true], ... | 0.00748 | 0.007545 | [
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mtgn_3064678_K2Rb1Zn1F5 | K2 Rb1 Zn1 F5 | K4 Rb2 Zn2 F10 | Immm | 71 | 0.000874 | 2025-11-13 23:47:05 | 1,064 | 1.490235 | 1.483779 | 1.489094 | 0.006456 | 0.005315 | 0.001141 | 0.006456 | -36.773711 | 0.000738 | 0.000674 | 0.000705 | -37.480087 | 0.007212 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9830558919285184, -0.0009483724115479, -1.1875671625671202], [-0.8015073659824541, 5.576114387215169, -2.6947137109894137], [-0.0105784013710061, 0.0022886627652847, 7.241470256320049]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9830558919285184, -0.000948372411547883, -1.1875671625671202], [-0.8015073659824541, 5.576114387215169, -2.6947137109894137], [-0.01057840137100614, 0.0022886627652847305, 7.241470256320049]], "pbc": [true, true, true... | 0.000706 | 0.000738 | [
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mtgn_3695205_K3Tl1Br4 | K3 Tl1 Br4 | K3 Tl1 Br4 | Pm-3m | 221 | 0.000146 | 2025-11-13 19:22:46 | 1,064 | 1.827873 | 1.827708 | 1.827708 | 0.000164 | 0 | 0.000164 | 0.000164 | -24.370949 | 0.004267 | 0.004268 | 0.004268 | -24.580145 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.716336390184195, 9.19100079384e-05, -5.73800593297e-05], [-0.0023298670060946, 6.719319502266159, -0.0015917801578602], [2.1443322389e-06, 6.50830632086e-05, 6.718849898078418]], "pbc": [true, true, true], "a": 6.7163... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.716336390184195, 9.191000793837876e-05, -5.738005932969651e-05], [-0.0023298670060945595, 6.719319502266159, -0.001591780157860191], [2.1443322388924163e-06, 6.508306320859077e-05, 6.718849898078418]], "pbc": [true, t... | 0.004268 | 0.004268 | [
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mtgn_1391577_K2Rb2Be1As2 | K2 Rb2 Be1 As2 | K6 Rb6 Be3 As6 | R-3m | 166 | null | 2025-11-14 00:15:53 | 1,064 | 2.425726 | 2.403646 | 2.704758 | 0.02208 | 0.301112 | 0.279032 | 0.301112 | -19.81428 | 0.030795 | 0.030225 | 0.037637 | -19.864931 | 0.004908 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.582162941990207, 0.0008242086833475, 1.8645627857954654], [2.4788536658169718, 4.9998295986050305, 1.8602327551781397], [0.0286662656905031, 0.0179666514039097, 9.196172538195075]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.582162941990207, 0.0008242086833474922, 1.8645627857954654], [2.4788536658169718, 4.9998295986050305, 1.8602327551781397], [0.028666265690503113, 0.017966651403909677, 9.196172538195075]], "pbc": [true, true, true], "... | 0.032886 | 0.037637 | [
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mtgn_3328946_K2Sn1Br6 | K2 Sn1 Br6 | K2 Sn1 Br6 | P-3m1 | 164 | 0.001655 | 2025-11-13 23:18:18 | 1,064 | 1.918503 | 2.058743 | 2.059376 | 0.14024 | 0.000633 | 0.140873 | 0.140873 | -26.214199 | 0.007219 | 0.020547 | 0.02071 | -26.622086 | 0.027916 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.802821842077357, 0.0071143692338939, -0.0273225457400576], [-0.0065558132923791, 6.551423934815747, -3.782781787138151], [0.0130742774009276, 0.0064170720474716, 7.564608270513565]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.802821842077357, 0.007114369233893906, -0.027322545740057567], [-0.006555813292379091, 6.551423934815747, -3.782781787138151], [0.01307427740092755, 0.006417072047471605, 7.564608270513565]], "pbc": [true, true, true]... | 0.016159 | 0.02071 | [
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0.012... | 6 | 6 | 0.096536 | 0.029131 | 0.094343 | 0.03287 | mattergen | mattergen_base |
mtgn_2950002_K2Zn2Te3 | K2 Zn2 Te3 | K4 Zn4 Te6 | C2/m | 12 | 0.008951 | 2025-11-13 22:02:32 | 1,064 | 2.679449 | 2.469418 | 2.930657 | 0.210031 | 0.461239 | 0.251208 | 0.461239 | -18.530573 | 0.256415 | 0.036405 | 0.093017 | -19.029079 | 0.023715 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.397174109459939, 0.0001946856780657, 1.329742135297601], [0.656601003877456, 7.664042500227173, 5.759855751328705], [-0.0144066250420467, 0.0248230721001172, 7.982818797220772]], "pbc": [true, true, true], "a": 4.5938... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.397174109459939, 0.00019468567806566581, 1.329742135297601], [0.656601003877456, 7.664042500227173, 5.759855751328705], [-0.01440662504204674, 0.024823072100117173, 7.982818797220772]], "pbc": [true, true, true], "a":... | 0.128612 | 0.256415 | [
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0.0133684... | 1 | 1 | 0.176263 | 0.084435 | 0.17316 | 0.083338 | mattergen | mattergen_base |
mtgn_3077174_K3Mo1O4 | K3 Mo1 O4 | K6 Mo2 O8 | I-42m | 121 | 0.010992 | 2025-11-13 20:23:48 | 1,064 | 1.495282 | 1.455095 | 1.577398 | 0.040187 | 0.122302 | 0.082116 | 0.122302 | -47.892434 | 0.407515 | 0.439662 | 0.429283 | -43.748558 | 0.008609 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1706300311602975, 0.9212622921514031, 2.869246221854932], [2.8245694391387413, 5.558861458836157, 2.884711686385975], [-0.0054150294689948, -0.0177575188673206, 5.718527729328256]], "pbc": [true, true, true], "a": 6.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1706300311602975, 0.9212622921514031, 2.869246221854932], [2.8245694391387413, 5.558861458836157, 2.884711686385975], [-0.005415029468994829, -0.017757518867320556, 5.718527729328256]], "pbc": [true, true, true], "a":... | 0.425487 | 0.439662 | [
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mtgn_870192_K2Si1H6 | K2 Si1 H6 | K2 Si1 H6 | P-3m1 | 164 | 0.002579 | 2025-11-13 23:14:58 | 1,064 | 1.82642 | 1.883803 | 1.883856 | 0.057384 | 0.000053 | 0.057437 | 0.057437 | -29.222113 | 0.003011 | 0.003875 | 0.003875 | -29.256752 | 0.005154 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.601649285758301, 0.0011747720635681, 0.0078773355642828], [0.0056909055133543, 4.646688301203879, -2.6806004737291906], [-0.0051351931482368, -0.0009396702714668, 5.362689131890683]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.601649285758301, 0.0011747720635681199, 0.00787733556428282], [0.005690905513354321, 4.646688301203879, -2.6806004737291906], [-0.005135193148236781, -0.0009396702714668459, 5.362689131890683]], "pbc": [true, true, tr... | 0.003587 | 0.003875 | [
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-0.04... | 6 | 6 | 0.251065 | 0.579892 | 0.248455 | 0.589188 | mattergen | mattergen_base |
mtgn_1358953_K2Rb1Sb1S4 | K2 Rb1 Sb1 S4 | K4 Rb2 Sb2 S8 | I-42m | 121 | 0.003274 | 2025-11-13 23:57:16 | 1,064 | 2.177361 | 2.174879 | 2.176396 | 0.002482 | 0.001517 | 0.000965 | 0.002482 | -30.716345 | 0.010035 | 0.010024 | 0.01004 | -30.751434 | 0.001354 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.475691652826475, 0.010201393944506, -2.417118202409145], [-3.157943325702677, 5.65889202412319, -2.414830037876839], [0.0067973833364691, 0.0048541142282519, 6.91698902931201]], "pbc": [true, true, true], "a": 6.91210... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.475691652826475, 0.010201393944505992, -2.417118202409145], [-3.157943325702677, 5.65889202412319, -2.414830037876839], [0.006797383336469127, 0.004854114228251889, 6.91698902931201]], "pbc": [true, true, true], "a": ... | 0.010033 | 0.01004 | [
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-0... | 6 | 6 | 0.044288 | 0.054183 | 0.044355 | 0.05401 | mattergen | mattergen_base |
mtgn_3550905_K2Sc1Ti1Te4 | K2 Sc1 Ti1 Te4 | K2 Sc1 Ti1 Te4 | P2/m | 10 | 0.004925 | 2025-11-13 23:32:40 | 1,064 | 3.681103 | 3.162833 | 3.176013 | 0.51827 | 0.01318 | 0.50509 | 0.51827 | -36.688167 | 0.70684 | 1.138821 | 0.26601 | -37.163864 | 0.002246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.227396797560705, -3.59277604317e-05, -3.62770304638e-05], [-1.16174375228e-05, 7.0363463982565095, -2.0947690514576833], [-0.0005837984955306, -0.0004594398649326, 8.56911166631962]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.227396797560705, -3.5927760431701254e-05, -3.627703046377831e-05], [-1.1617437522803846e-05, 7.0363463982565095, -2.0947690514576833], [-0.0005837984955306007, -0.00045943986493263893, 8.56911166631962]], "pbc": [true... | 0.70389 | 1.138821 | [
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0.0279... | 6 | 6 | 0.400804 | 0.188165 | 0.408622 | 0.18918 | mattergen | mattergen_base |
mtgn_3312066_K2Tl1In1S4 | K2 Tl1 In1 S4 | K4 Tl2 In2 S8 | I-42m | 121 | 0.004332 | 2025-11-13 22:15:22 | 1,064 | 2.786204 | 2.571143 | 2.65664 | 0.215061 | 0.085497 | 0.129564 | 0.215061 | -29.265315 | 0.028839 | 0.034304 | 0.032202 | -29.828545 | 0.007775 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.895266976079603, 0.0082317654424248, -2.9309977643991743], [-2.9462015983839627, 5.590284042409414, -1.823409679172728], [-0.0152222010559228, 0.0078256224293865, 6.574554162476764]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.895266976079603, 0.00823176544242477, -2.9309977643991743], [-2.9462015983839627, 5.590284042409414, -1.823409679172728], [-0.0152222010559228, 0.007825622429386522, 6.574554162476764]], "pbc": [true, true, true], "a"... | 0.031782 | 0.034304 | [
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0... | 6 | 6 | 0.013602 | 0.051674 | 0.009988 | 0.055173 | mattergen | mattergen_base |
mtgn_3650535_K2Pt1F6 | K2 Pt1 F6 | K8 Pt4 F24 | Fmmm | 69 | 0.001849 | 2025-11-14 00:28:09 | 1,064 | 1.576262 | 1.579685 | 1.597092 | 0.003422 | 0.017408 | 0.02083 | 0.02083 | -38.278644 | 0.001808 | 0.001836 | 0.001941 | -38.756161 | 0.003338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.110362094445883, -0.0238830176980331, -2.1600321779726457], [-1.1364074632375192, 4.9839480386595785, -2.1786998556778334], [-0.0024707181943907, 0.0112158509873703, 6.924160642141402]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.110362094445883, -0.023883017698033106, -2.1600321779726457], [-1.1364074632375192, 4.9839480386595785, -2.1786998556778334], [-0.0024707181943906783, 0.01121585098737035, 6.924160642141402]], "pbc": [true, true, true... | 0.001862 | 0.001941 | [
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mtgn_2872611_K2Zn2S3 | K2 Zn2 S3 | K4 Zn4 S6 | C2/m | 12 | 0.005452 | 2025-11-13 21:59:30 | 1,064 | 2.279498 | 2.268332 | 2.139549 | 0.011167 | 0.128783 | 0.13995 | 0.13995 | -23.326095 | 0.014587 | 0.01133 | 0.008296 | -23.854511 | 0.020392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.076404382243029, 0.0020754025966874, -0.0024054615498693], [-2.042275443652638, 6.347082739539799, -1.8570630159101253], [0.004246609554088, 0.0603319904923767, 7.216942837255646]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.076404382243029, 0.0020754025966874066, -0.0024054615498693478], [-2.042275443652638, 6.347082739539799, -1.8570630159101253], [0.004246609554088037, 0.0603319904923767, 7.216942837255646]], "pbc": [true, true, true],... | 0.011404 | 0.014587 | [
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0.0... | 6 | 6 | 0.065997 | 0.072015 | 0.064715 | 0.071961 | mattergen | mattergen_base |
mtgn_584643_K2Te1S2 | K2 Te1 S2 | K4 Te2 S4 | Immm | 71 | 0.005721 | 2025-11-13 22:24:33 | 1,064 | 3.674519 | 2.892403 | 2.712749 | 0.782116 | 0.179654 | 0.96177 | 0.96177 | -17.36239 | 0.06394 | 0.048939 | 0.038817 | -17.480989 | 0.008358 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.910511612166718, -0.0005978899794601, 1.2573804693712027], [1.511622262189079, 5.856087323396937, 2.0066146464681385], [0.1111235111990201, -0.0645122340033193, 6.368438738527207]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9104024108741737, -0.0006650939284599638, 1.2574004638393028], [1.5110687750736203, 5.856321837317265, 2.0079237616800047], [0.11089788408393587, -0.0633166432792812, 6.369236083881875]], "pbc": [true, true, true], "a... | 0.050565 | 0.06394 | [
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0.0... | 6 | 6 | 0.823449 | 0.231574 | 0.765074 | 0.219752 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_772206_K3H6Rh1 | K3 H6 Rh1 | K3 H6 Rh1 | P-3m1 | 164 | -0.002445 | 2025-11-13 20:39:39 | 1,064 | 1.765962 | 1.765623 | 1.81056 | 0.00034 | 0.044938 | 0.044598 | 0.044938 | -33.827678 | 0.004842 | 0.004842 | 0.005385 | -34.141685 | 0.016513 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.880764365469031, 0.000193947189504, -0.0024290036244499], [-2.9423003559694383, 5.094480388082951, 0.0002195894949899], [-0.0015274940772447, 0.0010116850038764, 6.7299633204786]], "pbc": [true, true, true], "a": 5.88... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.880764365469031, 0.0001939471895040042, -0.0024290036244499222], [-2.9423003559694383, 5.094480388082951, 0.00021958949498994344], [-0.0015274940772446993, 0.001011685003876447, 6.7299633204786]], "pbc": [true, true, ... | 0.005023 | 0.005385 | [
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mtgn_653367_K4Cd3Sb3 | K4 Cd3 Sb3 | K4 Cd3 Sb3 | P1 | 1 | 0.003678 | 2025-11-13 19:29:19 | 1,064 | 3.828225 | 2.90297 | 3.303922 | 0.925254 | 0.400952 | 0.524303 | 0.925254 | -21.950625 | 0.887696 | 0.681716 | 1.173968 | -23.089546 | 0.06262 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.785830024040629, -0.0076716543737835, 1.190596402780918], [2.2999985260473923, 6.604694510682139, 1.0108130175658434], [-0.417510519223589, 0.594422957040487, 11.896827453598341]], "pbc": [true, true, true], "a": 4.93... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.785830024040629, -0.00767165437378346, 1.190596402780918], [2.2999985260473923, 6.604694510682139, 1.0108130175658434], [-0.417510519223589, 0.594422957040487, 11.896827453598341]], "pbc": [true, true, true], "a": 4.9... | 0.91446 | 1.173968 | [
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-0.0609... | 1 | 1 | 1.644545 | 0.795189 | 1.647505 | 0.794817 | mattergen | mattergen_base |
mtgn_1386427_K2Zn2I1Br5 | K2 Zn2 I1 Br5 | K4 Zn4 I2 Br10 | Cm | 8 | 0.001775 | 2025-11-13 22:25:32 | 1,064 | 1.826038 | 1.799947 | 1.76304 | 0.026091 | 0.036908 | 0.062999 | 0.062999 | -25.998928 | 0.003998 | 0.003278 | 0.002978 | -26.535288 | 0.035672 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1573295256273886, -0.0033044822423418, -0.7644554808628694], [0.020120456380335, 8.171698823571836, 0.0621379878460137], [0.0330777101989218, 0.0238197429363632, 11.785386373858696]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1573295256273886, -0.0033044822423418272, -0.7644554808628694], [0.020120456380335047, 8.171698823571836, 0.06213798784601371], [0.03307771019892179, 0.023819742936363228, 11.785386373858696]], "pbc": [true, true, tru... | 0.003418 | 0.003998 | [
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0.00... | 6 | 6 | 0.083027 | 0.052218 | 0.082427 | 0.052611 | mattergen | mattergen_base |
mtgn_646269_K3Bi1F6 | K3 Bi1 F6 | K6 Bi2 F12 | C2 | 5 | 0.000768 | 2025-11-13 20:58:22 | 1,064 | 1.550581 | 1.547612 | 1.549291 | 0.002969 | 0.001679 | 0.00129 | 0.002969 | -44.644227 | 0.001483 | 0.001518 | 0.001549 | -45.270802 | 0.00846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.703204566095503, -0.0110620618695709, -3.344316014324304], [-3.7695242054170492, 5.432422274431831, 0.0164666309941599], [-0.0227363349358512, 0.0070850192385346, 6.636539111249992]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.703204566095503, -0.01106206186957095, -3.344316014324304], [-3.7695242054170492, 5.432422274431831, 0.016466630994159945], [-0.02273633493585117, 0.00708501923853458, 6.636539111249992]], "pbc": [true, true, true], "... | 0.001517 | 0.001549 | [
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mtgn_2867885_K2V1P1N4 | K2 V1 P1 N4 | K4 V2 P2 N8 | I-4 | 82 | null | 2025-11-13 22:06:47 | 1,064 | 3.035248 | 3.028574 | 3.013522 | 0.006674 | 0.015052 | 0.021726 | 0.021726 | -55.180314 | 0.06189 | 0.061316 | 0.059266 | -55.526913 | 0.007894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.796487005914618, 0.0005065255895318, -2.7573299802753755], [-3.201269538885925, 4.512453964786684, -0.009801428343987], [-0.0112967092481725, 0.0108240059869028, 5.5305873849963945]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.796487005914618, 0.0005065255895317672, -2.7573299802753755], [-3.201269538885925, 4.512453964786684, -0.009801428343987041], [-0.011296709248172505, 0.01082400598690282, 5.5305873849963945]], "pbc": [true, true, true... | 0.060824 | 0.06189 | [
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mtgn_3694663_K2Si1W1N4 | K2 Si1 W1 N4 | K4 Si2 W2 N8 | I-4 | 82 | null | 2025-11-13 23:11:16 | 1,064 | 2.388577 | 2.38382 | 2.376151 | 0.004757 | 0.007669 | 0.012426 | 0.012426 | -59.598463 | 0.010048 | 0.009942 | 0.009722 | -59.566723 | 0.005018 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.930374122398775, 0.0011066334171924, -2.8079909207644227], [-1.6030746617718696, 4.660877231497089, -2.809712773756052], [-0.0056828004606834, -0.0036404443256839, 5.717612888805537]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.930374122398775, 0.0011066334171924393, -2.8079909207644227], [-1.6030746617718696, 4.660877231497089, -2.809712773756052], [-0.00568280046068344, -0.0036404443256838597, 5.717612888805537]], "pbc": [true, true, true]... | 0.009904 | 0.010048 | [
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mtgn_2879272_K2Ta1S1Cl5 | K2 Ta1 S1 Cl5 | K4 Ta2 S2 Cl10 | I4mm | 107 | 0.001456 | 2025-11-13 22:41:28 | 1,064 | 2.029101 | 2.059238 | 2.113501 | 0.030137 | 0.054262 | 0.0844 | 0.0844 | -41.364988 | 0.007171 | 0.007916 | 0.00925 | -41.426407 | 0.003916 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.104614990370582, 0.0002333228805083, -3.3128203557806963], [-1.8033071205656936, 5.82601603969451, -3.3156079913286245], [-0.0177134547104753, -0.0125729122497501, 7.250750978161927]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.104614990370582, 0.00023332288050830532, -3.3128203557806963], [-1.8033071205656936, 5.82601603969451, -3.3156079913286245], [-0.01771345471047525, -0.012572912249750094, 7.250750978161927]], "pbc": [true, true, true]... | 0.008112 | 0.00925 | [
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mtgn_3418968_K2Rb1I3 | K2 Rb1 I3 | K2 Rb1 I3 | P-3m1 | 164 | 0.000092 | 2025-11-14 00:12:54 | 1,064 | 1.7689 | 1.768731 | 1.770906 | 0.00017 | 0.002175 | 0.002006 | 0.002175 | -16.607543 | 0.002968 | 0.002968 | 0.002993 | -16.691031 | 0.002428 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1342085106597315, 0.0018789384763357, -0.001718535932001], [-2.57301360765043, 4.440458175203433, -0.0065011658413934], [0.0066152294387956, 0.0058930261759454, 12.650644688244144]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1342085106597315, 0.0018789384763356687, -0.001718535932000984], [-2.57301360765043, 4.440458175203433, -0.006501165841393365], [0.006615229438795574, 0.005893026175945438, 12.650644688244144]], "pbc": [true, true, tr... | 0.002976 | 0.002993 | [
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mtgn_2868502_K2Rb1As2Pt3 | K2 Rb1 As2 Pt3 | K6 Rb3 As6 Pt9 | R-3m | 166 | 0.000002 | 2025-11-14 00:13:47 | 1,064 | 2.726497 | 2.786206 | 2.804812 | 0.059709 | 0.018606 | 0.078315 | 0.078315 | -34.267888 | 2.873045 | 2.986427 | 1.100305 | -34.275963 | 0.001932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.404257230426682, -0.0125987049417275, 2.1588603069329793], [2.277767847671762, 4.901374273414145, 2.158115559189406], [0.0089170812276214, 0.0064488890366423, 7.811902297091481]], "pbc": [true, true, true], "a": 5.819... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.404257230426682, -0.01259870494172749, 2.1588603069329793], [2.277767847671762, 4.901374273414145, 2.158115559189406], [0.008917081227621351, 0.006448889036642276, 7.811902297091481]], "pbc": [true, true, true], "a": ... | 2.319926 | 2.986427 | [
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0.030471... | 6 | 6 | 2.421786 | 1.475873 | 2.419003 | 1.486916 | mattergen | mattergen_base |
mtgn_1275550_K3Rb3As2 | K3 Rb3 As2 | K3 Rb3 As2 | Pm | 6 | -0.001017 | 2025-11-13 20:15:22 | 1,064 | 2.733404 | 2.946845 | 2.761158 | 0.213441 | 0.185687 | 0.027754 | 0.213441 | -17.513809 | 0.700354 | 1.42035 | 1.640272 | -18.032515 | 0.016479 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.13425807098318, 0.0005105251220781, 0.000169556026992], [-0.0007211478642176, 8.114737936636276, -4.25263641210477], [-0.0002580844107407, -0.0626362734098373, 8.994122617801246]], "pbc": [true, true, true], "a": 5.13... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.13425807098318, 0.0005105251220781247, 0.00016955602699198578], [-0.0007211478642175752, 8.114737936636276, -4.25263641210477], [-0.0002580844107407122, -0.06263627340983731, 8.994122617801246]], "pbc": [true, true, t... | 1.253659 | 1.640272 | [
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mtgn_1321878_K2Sn1Cl6 | K2 Sn1 Cl6 | K2 Sn1 Cl6 | P-3m1 | 164 | 0.001923 | 2025-11-13 23:03:22 | 1,064 | 1.772599 | 1.814804 | 1.814832 | 0.042205 | 0.000028 | 0.042232 | 0.042232 | -29.87507 | 0.002821 | 0.003719 | 0.003719 | -30.282379 | 0.032258 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.22100442442968, 0.0020626607284223, 0.0209372852639806], [0.0016571113756581, 6.201092123862758, -3.5794951651965183], [0.004074914344463, 0.0004162610847932, 7.161591001660949]], "pbc": [true, true, true], "a": 6.221... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.22100442442968, 0.002062660728422322, 0.020937285263980625], [0.0016571113756580508, 6.201092123862758, -3.5794951651965183], [0.004074914344463038, 0.00041626108479315266, 7.161591001660949]], "pbc": [true, true, tru... | 0.00342 | 0.003719 | [
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-0.... | 6 | 6 | 0.083134 | 0.033442 | 0.079045 | 0.034859 | mattergen | mattergen_base |
mtgn_752432_K6Ag2Pb2 | K6 Ag2 Pb2 | K12 Ag4 Pb4 | Ima2 | 46 | -0.001923 | 2025-11-13 21:52:17 | 1,064 | 3.044946 | 2.8854 | 2.574978 | 0.159546 | 0.310422 | 0.469968 | 0.469968 | -19.350942 | 2.451652 | 2.950752 | 2.601906 | -20.68124 | 0.015507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.311962259372058, 0.0027397852122948, -2.5089847447503737], [-1.7715964579991936, 7.868394835148418, -4.4596998946311714], [0.1085651473887532, -0.0005334558264529, 9.467467821011779]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.311962259372058, 0.0027397852122948447, -2.5089847447503737], [-1.7715964579991936, 7.868394835148418, -4.4596998946311714], [0.10856514738875321, -0.0005334558264529116, 9.467467821011779]], "pbc": [true, true, true]... | 2.668103 | 2.950752 | [
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-0.0785294... | 6 | 6 | 0.905453 | 2.38775 | 0.910686 | 2.387143 | mattergen | mattergen_base |
mtgn_3594613_K6As2 | K6 As2 | K6 As2 | P6_3/m | 176 | -0.003206 | 2025-11-13 21:34:30 | 1,064 | 2.800979 | 3.126771 | 3.127965 | 0.325792 | 0.001194 | 0.326986 | 0.326986 | -18.032534 | 0.701273 | 1.373462 | 1.378356 | -18.726048 | 0.012283 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0042299228670775, 0.0001876810389598, 0.0004070413519077], [0.0012470958918774, 7.784036468615027, -4.470106894707163], [-0.0022322151619634, -0.0215322726726698, 8.968966494599087]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0042299228670775, 0.00018768103895979297, 0.0004070413519076773], [0.0012470958918773718, 7.784036468615027, -4.470106894707163], [-0.0022322151619634336, -0.02153227267266981, 8.968966494599087]], "pbc": [true, true,... | 1.15103 | 1.378356 | [
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-0.0144682... | 1 | 1 | 0.319429 | 0.993366 | 0.321472 | 0.992851 | mattergen | mattergen_base |
mtgn_635963_K2Te1Pd1O6 | K2 Te1 Pd1 O6 | K2 Te1 Pd1 O6 | P-3m1 | 164 | 0.000869 | 2025-11-13 22:27:27 | 1,064 | 2.752071 | 2.065213 | 2.065237 | 0.686858 | 0.000024 | 0.686834 | 0.686858 | -51.280643 | 0.028161 | 0.010217 | 0.010217 | -51.224262 | 0.004582 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.403195970158313, 0.00230107394735, -5.57900772677e-05], [-0.0031510824465719, 5.210897185872654, -3.0190842782186897], [0.0009194862832189, 0.003737738744856, 6.0218626508426745]], "pbc": [true, true, true], "a": 5.40... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.403195970158313, 0.002301073947349973, -5.579007726765784e-05], [-0.003151082446571863, 5.210897185872654, -3.0190842782186897], [0.0009194862832188722, 0.0037377387448560323, 6.0218626508426745]], "pbc": [true, true,... | 0.016198 | 0.028161 | [
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-0.1106... | 0 | 0 | 0.180457 | 0.182473 | 0.178516 | 0.177479 | mattergen | mattergen_base |
mtgn_3441891_K4Sb4Pd2 | K4 Sb4 Pd2 | K4 Sb4 Pd2 | Cmmm | 65 | 0.000648 | 2025-11-13 23:41:42 | 1,064 | 2.392704 | 1.792972 | 2.184563 | 0.599733 | 0.391592 | 0.208141 | 0.599733 | -35.390798 | 0.419922 | 4.223156 | 0.115401 | -35.827293 | 0.001928 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.449138321894812, -0.0088526518194624, 0.0150391506638049], [0.0169092941758427, 7.346424415918399, 0.0282428236356648], [-0.031668142873191, -0.0346073887977666, 10.416302279760057]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.449138321894812, -0.008852651819462418, 0.015039150663804896], [0.016909294175842745, 7.346424415918399, 0.02824282363566484], [-0.03166814287319097, -0.03460738879776655, 10.416302279760057]], "pbc": [true, true, tru... | 1.58616 | 4.223156 | [
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-0.02... | 6 | 6 | 0.966738 | 0.258821 | 0.973615 | 0.259513 | mattergen | mattergen_base |
mtgn_3144253_K3Hg1Sb2Au3 | K3 Hg1 Sb2 Au3 | K3 Hg1 Sb2 Au3 | P-3m1 | 164 | 0.000727 | 2025-11-13 20:32:48 | 1,064 | 3.734048 | 3.734373 | 3.929354 | 0.000325 | 0.194981 | 0.195306 | 0.195306 | -25.064037 | 0.165571 | 0.166266 | 0.230916 | -25.294312 | 0.007175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.773965684552077, 0.0146587001020916, 9.35103413272e-05], [-3.399879723513367, 5.863457598607674, 0.0103854546694924], [0.0037968871110202, -0.0001252670237003, 8.26819605684279]], "pbc": [true, true, true], "a": 6.773... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.773965684552077, 0.014658700102091554, 9.351034132716711e-05], [-3.399879723513367, 5.863457598607674, 0.01038545466949237], [0.003796887111020208, -0.00012526702370026645, 8.26819605684279]], "pbc": [true, true, true... | 0.187584 | 0.230916 | [
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-0.008466013... | 6 | 6 | 0.250993 | 0.550403 | 0.252704 | 0.555763 | mattergen | mattergen_base |
mtgn_1042461_K4Pt2S4 | K4 Pt2 S4 | K4 Pt2 S4 | Immm | 71 | 0.003946 | 2025-11-14 00:29:10 | 1,064 | 2.115887 | 2.872767 | 2.473731 | 0.75688 | 0.399036 | 0.357844 | 0.75688 | -42.027486 | 0.008932 | 0.026299 | 0.018616 | -42.008381 | 0.004418 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.935963791621592, 0.0076230290874956, -1.8616683855441116], [-0.686811198383652, 7.065566801653525, -1.7738124529810555], [0.0427904676529606, -0.0189909231232421, 7.574884240801373]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.935963791621592, 0.007623029087495574, -1.8616683855441116], [-0.686811198383652, 7.065566801653525, -1.7738124529810555], [0.042790467652960594, -0.01899092312324208, 7.574884240801373]], "pbc": [true, true, true], "... | 0.017949 | 0.026299 | [
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0.05007... | 6 | 6 | 1.058725 | 0.205713 | 1.097502 | 0.208852 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3236585_K2Zn1Si1O4 | K2 Zn1 Si1 O4 | K4 Zn2 Si2 O8 | I-4 | 82 | 0.000418 | 2025-11-13 21:38:03 | 1,064 | 1.724878 | 1.721947 | 1.719303 | 0.00293 | 0.002644 | 0.005575 | 0.005575 | -45.419519 | 0.00171 | 0.001713 | 0.001716 | -45.647823 | 0.004414 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8346786774579575, -0.0064871494051706, -2.8270298999238634], [-1.649263848551411, 4.540556240188509, -2.8349853156557763], [-0.014386099036943, -0.0148587372391334, 5.522399442695146]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8346786774579575, -0.006487149405170575, -2.8270298999238634], [-1.649263848551411, 4.540556240188509, -2.8349853156557763], [-0.014386099036943016, -0.014858737239133384, 5.522399442695146]], "pbc": [true, true, true... | 0.001713 | 0.001716 | [
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mtgn_2888685_K2Te1F6 | K2 Te1 F6 | K2 Te1 F6 | P3 | 143 | 0.000056 | 2025-11-13 22:34:53 | 1,064 | 1.578671 | 1.666315 | 1.666555 | 0.087643 | 0.00024 | 0.087884 | 0.087884 | -38.500161 | 0.001647 | 0.00213 | 0.00213 | -39.126492 | 0.008275 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.371934207151207, -6.45231510199e-05, 0.0021598711475674], [-0.0045482505772168, 5.573619989442832, -3.2154433291719204], [-0.0039785913883555, 0.000593004365166, 6.441475131225758]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.371934207151207, -6.452315101985503e-05, 0.002159871147567373], [-0.004548250577216777, 5.573619989442832, -3.2154433291719204], [-0.003978591388355544, 0.0005930043651660084, 6.441475131225758]], "pbc": [true, true, ... | 0.001969 | 0.00213 | [
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-0.1... | 6 | 6 | 0.06873 | 0.050349 | 0.068831 | 0.050805 | mattergen | mattergen_base |
mtgn_3260345_K2Tl1Bi1Br6 | K2 Tl1 Bi1 Br6 | K4 Tl2 Bi2 Br12 | C2/m | 12 | 0.001461 | 2025-11-13 22:40:47 | 1,064 | 2.162111 | 2.129626 | 2.122382 | 0.032485 | 0.007244 | 0.039729 | 0.039729 | -30.064633 | 0.0111 | 0.010354 | 0.010177 | -30.204107 | 0.024708 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.379012473482172, 0.0516337080520091, -3.9263505271421333], [-2.3043935002468596, 6.723270303480547, -4.24988397905599], [-0.0737696119339556, -0.0059634893835632, 8.117420041088781]], "pbc": [true, true, true], "a": 8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.379012473482172, 0.0516337080520091, -3.9263505271421333], [-2.3043935002468596, 6.723270303480547, -4.24988397905599], [-0.07376961193395558, -0.005963489383563207, 8.117420041088781]], "pbc": [true, true, true], "a"... | 0.010544 | 0.0111 | [
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-0.01... | 6 | 6 | 0.124859 | 0.031174 | 0.125033 | 0.034148 | mattergen | mattergen_base |
mtgn_3642716_K2Zn1Au1 | K2 Zn1 Au1 | K6 Zn3 Au3 | R3m | 160 | 0.000024 | 2025-11-13 21:55:40 | 1,064 | 1.056406 | 0.832211 | 1.267701 | 0.224195 | 0.435489 | 0.211294 | 0.435489 | -7.231549 | 1.187895 | 1.452816 | 0.472509 | -7.56605 | 0.005095 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.577180601922676, -0.0010998985038311, -0.0067679001274671], [-2.283758746743043, 3.808491406033092, -1.1087086722401034], [-0.0026807673784102, 0.0164053353655178, 9.328944513815324]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.577180601922676, -0.0010998985038311417, -0.006767900127467115], [-2.283758746743043, 3.808491406033092, -1.1087086722401034], [-0.002680767378410241, 0.016405335365517804, 9.328944513815324]], "pbc": [true, true, tru... | 1.03774 | 1.452816 | [
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-0.0414742... | 6 | 6 | 0.669234 | 1.650122 | 0.669486 | 1.643523 | mattergen | mattergen_base |
mtgn_763705_K2Sn2S5 | K2 Sn2 S5 | K4 Sn4 S10 | C2 | 5 | 0.003542 | 2025-11-13 23:15:22 | 1,064 | 2.32269 | 2.415044 | 2.287428 | 0.092354 | 0.127616 | 0.035262 | 0.127616 | -36.937287 | 0.013734 | 0.015466 | 0.011257 | -37.380943 | 0.00795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1643986151152275, -0.0486372701616675, 2.4117101830213885], [2.4752450191515716, 5.653025174638181, 2.3849476235178457], [-0.0628087155634958, -0.0316038779913373, 7.936913964459592]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1643986151152275, -0.048637270161667516, 2.4117101830213885], [2.4752450191515716, 5.653025174638181, 2.3849476235178457], [-0.06280871556349578, -0.031603877991337334, 7.936913964459592]], "pbc": [true, true, true], ... | 0.013486 | 0.015466 | [
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0.02... | 6 | 6 | 0.243385 | 0.054045 | 0.242589 | 0.056327 | mattergen | mattergen_base |
mtgn_3669727_K2Sr1Br4 | K2 Sr1 Br4 | K4 Sr2 Br8 | Cmmm | 65 | -0.000247 | 2025-11-13 22:56:39 | 1,064 | 1.6597 | 1.643169 | 1.646695 | 0.016531 | 0.003526 | 0.013005 | 0.016531 | -23.854292 | 0.001928 | 0.001826 | 0.001852 | -24.009794 | 0.003193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6408099837056715, 0.0031272135848429, -0.0003265450518453], [-0.0072499677576632, 7.825708940155044, -2.6052471669292885], [0.0023682443796154, -0.0434855384600004, 8.256587043081835]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6408099837056715, 0.0031272135848428575, -0.00032654505184534114], [-0.007249967757663172, 7.825708940155044, -2.6052471669292885], [0.0023682443796154383, -0.04348553846000044, 8.256587043081835]], "pbc": [true, true... | 0.001869 | 0.001928 | [
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-0... | 6 | 6 | 0.090215 | 0.059581 | 0.090437 | 0.059532 | mattergen | mattergen_base |
mtgn_1272897_K2Sn1Br4 | K2 Sn1 Br4 | K4 Sn2 Br8 | Cmmm | 65 | -0.000013 | 2025-11-13 23:08:35 | 1,064 | 1.967268 | 1.904609 | 1.917246 | 0.062659 | 0.012638 | 0.050021 | 0.062659 | -22.072472 | 0.006506 | 0.005802 | 0.005842 | -22.272902 | 0.003968 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.551563389332069, -0.0002343859627431, 0.0009300640616295], [-0.0010094398174275, 7.824633887495347, -2.527141240015402], [-0.0004945827477075, -0.0032700892130444, 8.218811540644456]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.551563389332069, -0.0002343859627430809, 0.0009300640616294581], [-0.0010094398174274523, 7.824633887495347, -2.527141240015402], [-0.00049458274770752, -0.003270089213044409, 8.218811540644456]], "pbc": [true, true, ... | 0.00605 | 0.006506 | [
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-0.00... | 6 | 6 | 0.107961 | 0.077502 | 0.108523 | 0.077932 | mattergen | mattergen_base |
mtgn_3434316_K4Te4Pt2 | K4 Te4 Pt2 | K4 Te4 Pt2 | Pbam | 55 | 0.00113 | 2025-11-13 22:40:22 | 1,064 | 3.781535 | 3.038939 | 2.402796 | 0.742597 | 0.636142 | 1.378739 | 1.378739 | -36.926333 | 0.110947 | 0.080916 | 0.025117 | -37.079304 | 0.005736 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.06924817030855, -0.002700734019512, 0.0005988157362325], [0.0045679114453884, 7.564755054992845, 0.0086501421577462], [-0.0019692128198208, -0.0091439071187193, 10.872655097140717]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.06924817030855, -0.0027007340195120263, 0.0005988157362324595], [0.004567911445388437, 7.564755054992845, 0.008650142157746185], [-0.00196921281982082, -0.009143907118719262, 10.872655097140717]], "pbc": [true, true, ... | 0.072327 | 0.110947 | [
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0.0596516336... | 6 | 6 | 0.859191 | 0.541937 | 0.875607 | 0.551019 | mattergen | mattergen_base |
mtgn_572896_K4Ge1Te4 | K4 Ge1 Te4 | K8 Ge2 Te8 | I-42m | 121 | 0.000437 | 2025-11-13 19:05:47 | 1,064 | 2.568698 | 2.574301 | 2.61868 | 0.005603 | 0.044378 | 0.049981 | 0.049981 | -28.368907 | 0.062541 | 0.061861 | 0.058159 | -28.912464 | 0.009748 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.585208490358164, 0.0011515629176949, -2.9857674436284176], [-1.3740522448289056, 6.442644464914784, -2.982620162860964], [0.0149461423653645, 0.0150481702246741, 8.755398226257388]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.585208490358164, 0.0011515629176949299, -2.9857674436284176], [-1.3740522448289056, 6.442644464914784, -2.982620162860964], [0.014946142365364548, 0.015048170224674053, 8.755398226257388]], "pbc": [true, true, true], ... | 0.060854 | 0.062541 | [
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0.017... | 1 | 1 | 0.310414 | 0.183452 | 0.310181 | 0.183235 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_1285587_K2Sb1F7 | K2 Sb1 F7 | K4 Sb2 F14 | Cm | 8 | 0.003678 | 2025-11-13 23:37:00 | 1,064 | 1.460137 | 1.458321 | 1.468537 | 0.001816 | 0.010216 | 0.0084 | 0.010216 | -44.608956 | 0.00089 | 0.000857 | 0.000987 | -45.292332 | 0.012565 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0946887542874695, -0.0418434096428779, -2.1782205121283447], [-0.6659246179377023, 5.045377400570377, -2.188624924894363], [-0.0525279604339931, -0.0480298200169869, 6.926818407422604]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0946887542874695, -0.04184340964287791, -2.1782205121283447], [-0.6659246179377023, 5.045377400570377, -2.188624924894363], [-0.0525279604339931, -0.048029820016986885, 6.926818407422604]], "pbc": [true, true, true], ... | 0.000912 | 0.000987 | [
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-0.... | 6 | 6 | 0.068919 | -0.004951 | 0.069377 | -0.004773 | mattergen | mattergen_base |
mtgn_3448949_K2Sr1Sn1I6 | K2 Sr1 Sn1 I6 | K4 Sr2 Sn2 I12 | C2 | 5 | 0.000627 | 2025-11-13 22:52:44 | 1,064 | 2.062419 | 2.052795 | 2.08736 | 0.009624 | 0.034565 | 0.024941 | 0.034565 | -29.212288 | 0.008437 | 0.008184 | 0.00848 | -29.682102 | 0.006622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.327274496096305, -0.1222638859649799, -1.6062411609904288], [-3.963095727098228, 7.330662225490517, -1.6165370486142518], [0.0229524355348801, 0.045306997882348, 8.293538108878098]], "pbc": [true, true, true], "a": 8.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.327274496096305, -0.12226388596497989, -1.6062411609904288], [-3.963095727098228, 7.330662225490517, -1.6165370486142518], [0.022952435534880074, 0.04530699788234803, 8.293538108878098]], "pbc": [true, true, true], "a... | 0.008367 | 0.00848 | [
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0.044370... | 1 | 1 | 0.126121 | 0.060463 | 0.126704 | 0.060602 | mattergen | mattergen_base |
mtgn_2863029_K3Sb1Cl6 | K3 Sb1 Cl6 | K9 Sb3 Cl18 | R-3 | 148 | 0.00037 | 2025-11-13 20:07:32 | 1,064 | 1.820912 | 1.82382 | 1.8089 | 0.002908 | 0.01492 | 0.012012 | 0.01492 | -33.807643 | 0.004586 | 0.004606 | 0.004505 | -33.983662 | 0.03225 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.747083084737948, 0.004748223255712, -3.4174304331989305], [-4.234751199666808, 6.27438685239156, 0.0018061530780854], [0.0337826435065734, 0.015175980620738, 8.412780232096775]], "pbc": [true, true, true], "a": 7.5631... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.747083084737948, 0.0047482232557119735, -3.4174304331989305], [-4.234751199666808, 6.27438685239156, 0.0018061530780854253], [0.0337826435065734, 0.015175980620737967, 8.412780232096775]], "pbc": [true, true, true], "... | 0.004566 | 0.004606 | [
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-0.05112... | 6 | 6 | 0.130908 | 0.043253 | 0.131078 | 0.042755 | mattergen | mattergen_base |
mtgn_2947335_K4Ag1O4 | K4 Ag1 O4 | K8 Ag2 O8 | I4/m | 87 | 0.010255 | 2025-11-13 19:01:18 | 1,064 | 1.712527 | 2.309552 | 2.184055 | 0.597025 | 0.125497 | 0.471527 | 0.597025 | -34.71639 | 0.202362 | 0.723279 | 0.628487 | -35.05674 | 0.008143 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8575645381451515, -0.0048283341372453, 2.2826914009809505], [2.4354418056405533, 5.792949666410403, 1.134833180794126], [-0.0400095974598739, -0.0029061032364946, 6.392490967783014]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8575645381451515, -0.004828334137245311, 2.2826914009809505], [2.4354418056405533, 5.792949666410403, 1.134833180794126], [-0.040009597459873925, -0.0029061032364945854, 6.392490967783014]], "pbc": [true, true, true],... | 0.518042 | 0.723279 | [
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-0.0... | 6 | 6 | 0.814985 | 0.494627 | 0.839817 | 0.501919 | mattergen | mattergen_base |
mtgn_600256_K6P2 | K6 P2 | K6 P2 | P6_3/m | 176 | -0.004759 | 2025-11-13 20:31:28 | 1,064 | 2.581913 | 2.910067 | 2.905996 | 0.328155 | 0.004071 | 0.324084 | 0.328155 | -18.701583 | 0.541362 | 1.474107 | 1.467793 | -19.529446 | 0.015667 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.939690319579908, -0.0007596400914875, 0.0017084286425024], [0.0035079852583975, 7.631526731447221, -4.389850166640529], [-0.004366813471262, -0.0025961027702764, 8.822533411555932]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.939690319579908, -0.0007596400914875461, 0.0017084286425023858], [0.0035079852583974904, 7.631526731447221, -4.389850166640529], [-0.004366813471261979, -0.002596102770276446, 8.822533411555932]], "pbc": [true, true, ... | 1.161087 | 1.474107 | [
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-0.0098752363... | 6 | 6 | 0.457693 | 0.936244 | 0.456253 | 0.928804 | mattergen | mattergen_base |
mtgn_1385984_K2Rb1P1O4 | K2 Rb1 P1 O4 | K4 Rb2 P2 O8 | I-42m | 121 | 0.007174 | 2025-11-13 23:56:07 | 1,064 | 1.605958 | 1.605834 | 1.606145 | 0.000125 | 0.000311 | 0.000187 | 0.000311 | -45.37316 | 0.001121 | 0.001121 | 0.001121 | -45.40313 | 0.000437 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.314683159783553, 0.0363966080262131, -2.4137739230544524], [-2.1999055290440754, 4.843629685415149, -2.423083065423524], [-0.0167881600034572, -0.0262174458516297, 5.855579053504303]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.314683159783553, 0.036396608026213105, -2.4137739230544524], [-2.1999055290440754, 4.843629685415149, -2.423083065423524], [-0.01678816000345715, -0.02621744585162974, 5.855579053504303]], "pbc": [true, true, true], "... | 0.001121 | 0.001121 | [
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-0.117... | [
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-0.1... | 8 | 8 | -0.00112 | 0.002112 | -0.001362 | 0.002087 | mattergen | mattergen_base |
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