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values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_5574899_EuPdF6 | Eu1 Pd1 F6 | Eu4 Pd4 F24 | Fm-3m | 225 | -0.000005 | 2026-02-19 06:57:37 | 1,064 | 0.347139 | 0.346845 | 0.346795 | 0.000294 | 0.00005 | 0.000344 | 0.000344 | -45.749197 | 1.272401 | 1.276363 | 1.276114 | -45.995049 | 0.00555 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1988525851537055, 0.0008467741547093, 3.002198962422562], [1.7325794513392576, 4.903291269285278, 3.0010899379472287], [-6.71836965005e-05, 0.0005480832380211, 6.002689501725683]], "pbc": [true, true, true], "a": 6.00... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2415078258763845, 0.0010602330148486794, 3.0272790934994247], [1.7468504236949511, 4.94409828446899, 3.0264016554813415], [-0.00015866584195268685, 0.0007832393499149702, 6.052992949422049]], "pbc": [true, true, true]... | 1.274959 | 1.276363 | [
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-0.1... | 6 | 6 | 0.115124 | 0.070643 | 0.113585 | 0.06211 | mattergen | space_group |
mtgn_4207583_LiMgCd6 | Li1 Mg1 Cd6 | Li1 Mg1 Cd6 | P-6m2 | 187 | -0.000008 | 2026-02-19 05:00:53 | 1,064 | 8.709554 | 7.17505 | 7.174232 | 1.534504 | 0.000819 | 1.535322 | 1.535322 | -8.968985 | 6.278737 | 2.581153 | 2.563982 | -9.854675 | 0.001812 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.749159512448512, 0.0012793113588083, -0.0032787957607371], [-0.0035376329723894, 5.405819446850603, -3.1334240104119715], [0.0042633931380061, 0.009917734237972, 6.2485620543976985]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.039394800933588, 0.0012381399768575396, -0.003709832360108017], [-0.0035503375288786776, 5.453428070990901, -3.1639288785933823], [0.003995652589490725, 0.008347749035525686, 6.306534726629018]], "pbc": [true, true, t... | 3.807957 | 6.278737 | [
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-0.0730... | 6 | 6 | 1.340277 | 1.417285 | 1.252559 | 1.346396 | mattergen | mattergen_base |
mtgn_6147272_ | Cd1 Rh1 F6 | Cd3 Rh3 F18 | R-3 | 148 | -0.000008 | 2026-02-19 05:34:56 | 1,064 | 1.815994 | 1.827363 | 1.734159 | 0.011368 | 0.093203 | 0.081835 | 0.093203 | -32.920925 | 0.040446 | 0.038142 | 0.058386 | -33.61084 | 0.033986 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.556032733169456, -0.0024390404136521, 2.3602087217578127], [1.6729832734859802, 4.240344628769844, 2.3591512966716826], [-0.0343384974365099, -0.0215953998097888, 5.653212650807849]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.72270090486602, -0.0016869214486191675, 2.44629111285278], [1.7348713028249154, 4.392172228729223, 2.4453872942646515], [0.02268039229297512, 0.017415840303005786, 5.7470609351362]], "pbc": [true, true, true], "a": 5.... | 0.045658 | 0.058386 | [
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-0.... | 6 | 6 | 0.137753 | 0.170761 | 0.142038 | 0.226022 | mattergen | mattergen_base |
mtgn_658775_Rb1Pt1F6 | Rb1 Pt1 F6 | Rb3 Pt3 F18 | R-3m | 166 | -0.000003 | 2026-02-19 09:13:49 | 1,064 | 1.806086 | 1.81151 | 1.80127 | 0.005423 | 0.01024 | 0.004816 | 0.01024 | -31.98771 | 0.050468 | 0.047612 | 0.052657 | -32.324146 | 0.004784 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.138331470410675, -0.0043244325505714, -0.6878709021936414], [-0.7882009290291688, 5.075289274200606, -0.6852950722625202], [-0.0033969186797524, -0.0032221930109034, 5.181333062676598]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1968009214728275, -0.012978150553269474, -0.7029857410803838], [-0.8056070799046092, 5.13273535232304, -0.6999201330213258], [-0.0104762998510794, -0.011008190209915078, 5.242603253914009]], "pbc": [true, true, true],... | 0.050246 | 0.052657 | [
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-0.115... | 6 | 6 | 0.164567 | 0.152784 | 0.163414 | 0.151268 | mattergen | mattergen_base |
mtgn_3569643_K1Co1F6 | K1 Co1 F6 | K3 Co3 F18 | R-3m | 166 | -0.000014 | 2026-02-19 03:33:50 | 1,064 | 2.265014 | 2.280859 | 2.25762 | 0.015845 | 0.02324 | 0.007395 | 0.02324 | -33.682039 | 0.531498 | 0.473835 | 0.564223 | -31.652138 | 0.011848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.847961321124156, 0.0364561103044219, -0.6992968598055138], [-0.8098851544711503, 4.780895222561741, -0.7020529873230622], [0.0301499767984938, 0.0308955261080633, 4.893148963700979]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.930941692770067, -0.003247050395774774, -0.7415698629930205], [-0.8635172419303425, 4.8612817118282035, -0.7446451574337551], [0.0011299832549798393, -0.004083472555612472, 4.984208875721627]], "pbc": [true, true, tru... | 0.523185 | 0.564223 | [
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-0.158... | 6 | 6 | 0.312191 | 0.281189 | 0.308202 | 0.307535 | mattergen | mattergen_base |
mtgn_6219074_ | V1 Ga1 F6 | V3 Ga3 F18 | R-3 | 148 | -0.000004 | 2026-02-19 07:58:10 | 1,064 | 1.691667 | 1.693377 | 1.685551 | 0.001711 | 0.007826 | 0.006115 | 0.007826 | -44.368172 | 0.011675 | 0.011279 | 0.013556 | -43.708996 | 0.027175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417773307988583, -0.0073892726703341, 2.4104872460553852], [1.5595902948173421, 4.137227220280622, 2.409587986076445], [-0.0536475995558447, -0.0334756816584732, 5.347638542430488]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.529903642152609, -0.007978536602244323, 2.4736694417832594], [1.5995673664336139, 4.23626885952274, 2.471315246321257], [-0.0030340771593434664, -0.00027684881892131336, 5.3926772928395685]], "pbc": [true, true, true]... | 0.01217 | 0.013556 | [
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-0.1125... | 6 | 6 | 0.00554 | 0.044771 | 0.014855 | 0.060062 | mattergen | mattergen_base |
mtgn_6125306_ | Cs1 Ta1 F6 | Cs3 Ta3 F18 | R-3m | 166 | -0.000019 | 2026-02-19 01:09:42 | 1,064 | 1.560641 | 1.561954 | 1.559423 | 0.001313 | 0.002531 | 0.001218 | 0.002531 | -49.819895 | 0.001057 | 0.001056 | 0.001058 | -50.303127 | 0.005915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.396917958248005, -0.0029994969259231, -0.6419080671846811], [-0.7270404001732779, 5.345585273295439, -0.6442110710408638], [-0.0054799789421928, -0.010573685754311, 5.434311992028835]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.441356525465991, 0.023245530825740796, -0.6231054452193356], [-0.7063025967016238, 5.390215119105345, -0.619427734677294], [0.017831081241139836, 0.022197764957454093, 5.471670897576074]], "pbc": [true, true, true], "... | 0.001057 | 0.001058 | [
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-0.1344... | 0 | 0 | 0.291791 | -0.044814 | 0.291058 | -0.043823 | mattergen | mattergen_base |
mtgn_3152337_Ba1Ru1F6 | Ba1 Ru1 F6 | Ba3 Ru3 F18 | R-3m | 166 | -0.000015 | 2026-02-19 03:02:59 | 1,064 | 1.764108 | 1.774698 | 1.76447 | 0.010589 | 0.010228 | 0.000362 | 0.010589 | -42.804504 | 0.016694 | 0.01589 | 0.015982 | -43.334202 | 0.01084 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.931624861863913, 0.0068314170226488, 0.708015039249167], [0.8185809724126305, 4.8660512838028085, -0.7052646912226236], [0.0090642433478146, -0.010651210717905, 4.989201546993283]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.992302256710821, 0.02357167643441118, 0.7336983990614832], [0.8449046832525575, 4.920246794871292, -0.7295366051372983], [0.02702364164052291, -0.030427978198335124, 5.045617636665165]], "pbc": [true, true, true], "a"... | 0.016189 | 0.016694 | [
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-0.0... | 6 | 6 | 0.131663 | 0.050502 | 0.130358 | 0.05225 | mattergen | mattergen_base |
mtgn_6190094_ | Rb1 Pd1 F6 | Rb3 Pd3 F18 | R-3m | 166 | -0.000015 | 2026-02-19 02:30:55 | 1,064 | 1.946805 | 1.986516 | 1.924568 | 0.039711 | 0.061947 | 0.022236 | 0.061947 | -30.084188 | 0.414063 | 0.367075 | 0.444593 | -30.335363 | 0.005494 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.095793136814136, 0.0228586691499377, -0.6981630859240036], [-0.8001955916511829, 5.029379580811228, -0.6980511986565623], [0.0168662088412104, 0.0231340404602184, 5.143739124192936]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.171179833595537, 0.0025177792691112684, -0.7245231490448083], [-0.8327249611987794, 5.101807034544698, -0.7265230471082359], [0.0016131465515863163, 0.0030654965255464822, 5.224869884305524]], "pbc": [true, true, true... | 0.408577 | 0.444593 | [
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-0... | 6 | 6 | 0.320985 | 0.397882 | 0.312603 | 0.377176 | mattergen | mattergen_base |
mtgn_1358467_Rb1Cr1F6 | Rb1 Cr1 F6 | Rb3 Cr3 F18 | R-3m | 166 | -0.000015 | 2026-02-19 02:42:44 | 1,064 | 1.8901 | 1.89381 | 1.883657 | 0.00371 | 0.010153 | 0.006443 | 0.010153 | -40.95146 | 0.029628 | 0.028567 | 0.031057 | -38.370396 | 0.004788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.039499135874522, 0.0372695114860459, -0.6730230986599864], [-0.7732364038344848, 4.987197597544459, -0.6705402387370287], [0.0335067247591289, 0.033142605291888, 5.084389987290182]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.115028135075713, 0.04215036307936063, -0.678531608885399], [-0.7805909505013557, 5.059198989949017, -0.6764904534069225], [0.03853600886476111, 0.03844695260433675, 5.15995234474136]], "pbc": [true, true, true], "a": ... | 0.02975 | 0.031057 | [
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-0.... | 6 | 6 | 0.103084 | 0.122554 | 0.101872 | 0.129759 | mattergen | mattergen_base |
mtgn_6204939_ | Ba1 Fe1 F6 | Ba3 Fe3 F18 | R-3m | 166 | 0.002547 | 2026-02-19 00:19:03 | 1,064 | 1.942003 | 1.945062 | 1.870182 | 0.00306 | 0.074881 | 0.071821 | 0.074881 | -42.655801 | 0.013182 | 0.012956 | 0.024062 | -40.499649 | 0.006087 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.856650093310425, -0.0470976604799512, -0.6980087630652313], [-0.8059384408019756, 4.791982261997298, -0.6995392405542927], [-0.0462372976422499, -0.0526549970115838, 4.876277134393872]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.913835674095563, -0.046611658594697396, -0.707400236546847], [-0.8144376480256502, 4.848720347483895, -0.7092372080541091], [-0.04458721883503552, -0.050995020368939936, 4.956783708822157]], "pbc": [true, true, true],... | 0.016733 | 0.024062 | [
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mtgn_6222660_ | V6 Ge1 As1 | V6 Ge1 As1 | Pm-3 | 200 | -0.00001 | 2026-02-19 04:23:30 | 1,064 | 5.805932 | 5.805424 | 5.804435 | 0.000508 | 0.000988 | 0.001497 | 0.001497 | -65.91979 | 4.44796 | 4.446532 | 4.447366 | -66.932655 | 0.003454 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.667680614310585, 0.0009290661981918, 0.0004771625310507], [-0.0011805025962549, 4.667191704553183, -0.0008158930141747], [-0.0001023387738601, 0.0007878354323473, 4.667293682179257]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.757501807380624, 0.000612432699893426, 0.0010481654406138703], [-0.0015377204775409935, 4.756862953865956, -0.0009354231576086704], [0.00045741349078283407, 0.0006993195057683721, 4.757359496809245]], "pbc": [true, tr... | 4.447286 | 4.44796 | [
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0.0531234... | 6 | 6 | 0.504487 | 2.847759 | 0.531038 | 2.64358 | mattergen | mattergen_base |
mtgn_6112020_ | Cd1 Pd1 F6 | Cd3 Pd3 F18 | R-3 | 148 | -0.000007 | 2026-02-19 05:36:13 | 1,064 | 2.102447 | 2.097541 | 2.124265 | 0.004906 | 0.026724 | 0.021818 | 0.026724 | -29.874431 | 0.013532 | 0.013373 | 0.014193 | -30.36272 | 0.02969 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.533946166018774, 0.0193297330398932, -2.3559733429062786], [-2.906313201812256, 4.204555676792873, -0.0100542816056473], [0.0602717205661117, 0.0543462419469238, 5.649948195244031]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.685821642165964, 0.020104358544653894, -2.434117702412348], [-3.0041934190340838, 4.34338063827416, -0.011644904638025186], [-0.0023402444564635935, 0.009496489501342222, 5.712562980970608]], "pbc": [true, true, true]... | 0.013699 | 0.014193 | [
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mtgn_4020755_BaRhF6 | Ba1 Rh1 F6 | Ba3 Rh3 F18 | R-3m | 166 | -0.000009 | 2026-02-19 04:29:29 | 1,064 | 1.786892 | 1.80021 | 1.778641 | 0.013319 | 0.021569 | 0.00825 | 0.021569 | -39.838968 | 0.031339 | 0.029274 | 0.032637 | -40.262939 | 0.006383 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.918096251894215, 0.0076262992932465, -0.7092806872137741], [-0.8180703320070275, 4.854152127730767, -0.7054268992164082], [0.0078089511416385, 0.0032615739313542, 4.969745561963202]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.985059965842097, -0.012251621211232485, -0.7380586688755149], [-0.8487301953150237, 4.9141348745535245, -0.7327182481230574], [-0.010748049729490476, -0.01733815985850848, 5.041866442118197]], "pbc": [true, true, true... | 0.031084 | 0.032637 | [
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mtgn_6069993_ | V1 Cr1 F6 | V3 Cr3 F18 | R-3 | 148 | -0.000009 | 2026-02-19 06:11:23 | 1,064 | 2.722238 | 2.750702 | 2.606306 | 0.028464 | 0.144396 | 0.115932 | 0.144396 | -50.942192 | 2.457353 | 2.409785 | 2.659818 | -48.715889 | 0.03199 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.381755119610849, -0.0051218756159863, 2.3529247644740776], [1.5636892958521862, 4.09519842140119, 2.3527552776142926], [-0.0469796476688208, -0.0328296661140306, 5.346940172255582]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.545663335601428, -0.003998655224715461, 2.442363552785667], [1.6231871831857527, 4.244531787620059, 2.4426041448017184], [0.016367753658684227, 0.011289230600672915, 5.428957014869638]], "pbc": [true, true, true], "a"... | 2.508985 | 2.659818 | [
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-0.0878... | 6 | 6 | -0.020076 | 0.073601 | 0.004966 | 0.104692 | mattergen | mattergen_base |
mtgn_3540531_Cs1Pd1F6 | Cs1 Pd1 F6 | Cs3 Pd3 F18 | R-3m | 166 | -0.000017 | 2026-02-19 01:41:52 | 1,064 | 2.127555 | 2.108199 | 2.236529 | 0.019356 | 0.128331 | 0.108975 | 0.128331 | -30.088907 | 0.267937 | 0.247391 | 0.366148 | -30.33567 | 0.00625 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.06182040970584, 0.0002092936914441, 2.668716522256905], [1.8330983805255303, 4.718933477014812, 2.6671241476637575], [-0.0333788596897224, -0.021572848576926, 6.2102868520203245]], "pbc": [true, true, true], "a": 5.72... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.153476452480187, -0.0012664430685426077, 2.7161669283545367], [1.8650565906446297, 4.804735415893855, 2.714270707027787], [-0.04307406887631146, -0.028538837884924857, 6.337961222146409]], "pbc": [true, true, true], "... | 0.293825 | 0.366148 | [
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-0.1... | 6 | 6 | 0.324412 | 0.259068 | 0.318439 | 0.248763 | mattergen | mattergen_base |
mtgn_3400188_Cs1Rh1F6 | Cs1 Rh1 F6 | Cs3 Rh3 F18 | R-3 | 148 | -0.000019 | 2026-02-19 01:42:23 | 1,064 | 1.928802 | 1.932368 | 1.930329 | 0.003565 | 0.002038 | 0.001527 | 0.003565 | -34.147374 | 0.032844 | 0.032318 | 0.032741 | -34.52853 | 0.015815 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.259002729481212, 0.0175755951827469, -0.6360439390109348], [-0.7181153490050947, 5.218770812029188, -0.6196657577308476], [0.0144994514375624, 0.0220812596972695, 5.301235091160951]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.340112951672529, 0.02167243206174438, -0.6441770601818241], [-0.7255029959620067, 5.289722541738256, -0.6286581959860191], [0.01545622559188456, 0.02212247180102925, 5.375007056568103]], "pbc": [true, true, true], "a"... | 0.032634 | 0.032844 | [
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-0.... | 6 | 6 | 0.275172 | 0.090801 | 0.258679 | 0.089271 | mattergen | mattergen_base |
mtgn_4191961_BaCrF6 | Ba1 Cr1 F6 | Ba3 Cr3 F18 | R-3m | 166 | -0.000006 | 2026-02-19 06:15:17 | 1,064 | 1.734751 | 1.745472 | 1.72954 | 0.010722 | 0.015932 | 0.00521 | 0.015932 | -46.604462 | 0.025681 | 0.023948 | 0.026626 | -44.724331 | 0.004545 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.854774851309841, 0.0096693400717374, -0.7038584301357783], [-0.8178357881050425, 4.787458264003158, -0.7013206375228732], [0.0078672449925106, 0.008023998555872, 4.9073272883858]], "pbc": [true, true, true], "a": 4.90... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.907245931572949, 0.006473065135652094, -0.7142334182419267], [-0.8298548986825198, 4.8394747734329515, -0.7111492015799535], [0.005751499800449991, 0.006027781987751658, 4.964476551904248]], "pbc": [true, true, true],... | 0.025418 | 0.026626 | [
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mtgn_1296119_Li1V1F6 | Li1 V1 F6 | Li4 V4 F24 | Fm-3m | 225 | -0.000003 | 2026-02-19 08:35:48 | 1,064 | 1.918821 | 1.918925 | 1.918769 | 0.000104 | 0.000156 | 0.000052 | 0.000156 | -43.919346 | 0.008521 | 0.00852 | 0.008521 | -41.773624 | 0.005469 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.656198764185217, 0.0046909944919447, -2.686900324827815], [-1.5537974011502431, 4.390618393128971, -2.6846539473998585], [-0.0015266709661906, -0.0018655163154972, 5.375643942916667]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.744278342873472, 0.004049800133686556, -2.737560719000324], [-1.5835376286272191, 4.47392900674087, -2.7346811865197544], [-0.0013141842270902274, -0.0008355439855532124, 5.477419104435658]], "pbc": [true, true, true]... | 0.008521 | 0.008521 | [
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-0.1073... | 6 | 6 | 0.09378 | 0.085161 | 0.087862 | 0.105292 | mattergen | mattergen_base |
mtgn_4217601_NaCrF6 | Na1 Cr1 F6 | Na4 Cr4 F24 | Fm-3m | 225 | -0.000011 | 2026-02-19 04:37:28 | 1,064 | 1.815887 | 1.816107 | 1.816409 | 0.00022 | 0.000302 | 0.000521 | 0.000521 | -41.001546 | 0.021147 | 0.021089 | 0.021003 | -38.266022 | 0.001132 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.021290100422384, -0.0003198018524416, 2.903212137079826], [1.6788599211592217, 4.741638958159978, 2.907631989949742], [-0.0151157358266448, -0.00815667915555, 5.817222957372512]], "pbc": [true, true, true], "a": 5.800... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.037670410329933, -0.0047269092624287815, 2.912872999636677], [1.68111592091236, 4.748756537700416, 2.915682723265172], [-0.01134027239701036, -0.007452557813526912, 5.829967841315069]], "pbc": [true, true, true], "a":... | 0.02108 | 0.021147 | [
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-0.143... | 6 | 6 | 0.074665 | 0.074952 | 0.07879 | 0.078583 | mattergen | mattergen_base |
mtgn_6171451_ | Mg1 In1 Ag6 | Mg1 In1 Ag6 | P-6m2 | 187 | -0.000002 | 2026-02-19 09:39:57 | 1,064 | 3.657393 | 1.508778 | 1.505604 | 2.148614 | 0.003174 | 2.151788 | 2.151788 | -21.187891 | 1.575221 | 9.61281 | 9.614876 | -22.129227 | 0.001642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.816074162917394, 0.0017004807967317, -0.0014716749889401], [-0.0037019690926055, 5.0340774766498075, -2.9003432949366212], [0.0016448163782725, -0.0009237121541623, 5.813141190924034]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.855907051792717, 0.001122552160648219, -0.002185376596403038], [-0.003948291364833414, 5.157889101884195, -2.972392444652621], [0.0008764787677799275, -0.0020317156426931707, 5.955666210490177]], "pbc": [true, true, t... | 6.934302 | 9.614876 | [
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-0.00315... | 6 | 6 | 0.500373 | 0.915845 | 0.449003 | 0.985157 | mattergen | mattergen_base |
mtgn_4180166_CaTiF6 | Ca1 Ti1 F6 | Ca4 Ti4 F24 | Fm-3m | 225 | -0.000006 | 2026-02-19 06:09:10 | 1,064 | 1.573755 | 1.573659 | 1.573723 | 0.000095 | 0.000064 | 0.000032 | 0.000095 | -49.296484 | 0.002033 | 0.002033 | 0.002033 | -50.349789 | 0.002577 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.081841671228064, -0.0013649950069534, 2.945985373249893], [1.6937773729613423, 4.792526463527631, 2.9401566247065527], [-0.0072982762556876, 0.0007437754366543, 5.873985704731288]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.104662993285718, 0.00021332554298916797, 2.9599400988438584], [1.70252689924961, 4.813378259661452, 2.954685977657546], [-0.0066016943249966485, 0.001998951163190164, 5.900552379841112]], "pbc": [true, true, true], "a... | 0.002033 | 0.002033 | [
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-0.1142... | 0 | 0 | 0.228931 | -0.043547 | 0.228385 | -0.042655 | mattergen | mattergen_base |
mtgn_6227235_ | Cu1 Pt6 W1 | Cu1 Pt6 W1 | P4/mmm | 123 | -0.000003 | 2026-02-19 08:33:18 | 1,064 | 6.096066 | 6.096312 | 5.894175 | 0.000247 | 0.202137 | 0.201891 | 0.202137 | -55.002263 | 4.233747 | 4.233346 | 3.798802 | -55.180355 | 0.003347 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9035736803424057, 0.0026270268292614, -0.0024880688979032], [-0.0030560452959131, 3.903544701827331, -0.0016777537010719], [0.0054837415932288, 0.0031209836800158, 7.660489079909518]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9440518468318517, 0.002846059104990162, -0.0026976815491738513], [-0.002895927023759746, 3.943986213322464, -0.0018354215978692735], [0.005244733704034112, 0.002922961434661801, 7.832425045774355]], "pbc": [true, true... | 4.088632 | 4.233747 | [
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0.190362707721... | 6 | 6 | 2.110848 | 5.470998 | 1.993618 | 5.403074 | mattergen | mattergen_base |
mtgn_3575416_Cu1Ir1F6 | Cu1 Ir1 F6 | Cu3 Ir3 F18 | R-3 | 148 | -0.00001 | 2026-02-19 04:50:27 | 1,064 | 1.327349 | 1.40335 | 1.29416 | 0.076001 | 0.10919 | 0.033189 | 0.10919 | -35.241364 | 0.624063 | 0.54744 | 0.650576 | -36.095596 | 0.022818 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.385437797629557, -0.0066595563740118, 2.2966472122243515], [1.5963048628437397, 4.086158667972622, 2.2943749695469235], [-0.0549600044814442, -0.0391294022268345, 5.445041032990256]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.502422226565956, -0.002176583587999498, 2.3612109777514285], [1.6429758196693924, 4.194744952046959, 2.3593614956361217], [0.005083494529313623, 0.00231704756095639, 5.480752698435342]], "pbc": [true, true, true], "a"... | 0.60736 | 0.650576 | [
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-0.1089... | 6 | 6 | 0.18011 | 0.244649 | 0.170458 | 0.279317 | mattergen | mattergen_base |
mtgn_4167136_CaRuF6 | Ca1 Ru1 F6 | Ca4 Ru4 F24 | Fm-3m | 225 | -0.000022 | 2026-02-19 00:21:03 | 1,064 | 1.560731 | 1.560219 | 1.560571 | 0.000512 | 0.000352 | 0.00016 | 0.000512 | -42.59929 | 0.013455 | 0.013524 | 0.013489 | -43.113392 | 0.00099 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.109489253229518, -0.0012192987254507, 2.953853458118896], [1.7057453164978604, 4.814593084526142, 2.9551707583490283], [-0.0003964081095023, -0.0003252563359487, 5.899878513131828]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.170005767605398, -0.0009980697492237886, 2.9898240272959398], [1.726580070910332, 4.871135124357186, 2.9904480141177987], [0.0006971381034506525, -0.00042132545563116025, 5.969824633948308]], "pbc": [true, true, true]... | 0.013489 | 0.013524 | [
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mtgn_4019503_CrReIr6 | Cr1 Re1 Ir6 | Cr1 Re1 Ir6 | P4/mmm | 123 | 0.002582 | 2026-02-19 05:06:56 | 1,064 | 4.416171 | 4.416936 | 4.358413 | 0.000765 | 0.058522 | 0.057757 | 0.058522 | -75.987386 | 8.000166 | 8.000739 | 7.14876 | -76.547791 | 0.004782 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8101603119271763, -0.0002510779976463, -6.60796905486e-05], [0.000287384556978, 3.8102347021651526, 0.0001466079758887], [3.12488929461e-05, -0.0005712765571338, 7.610812971384378]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8592963020718916, -0.00026830058416620696, -2.1101664078214172e-05], [0.00027711954544187443, 3.859475818976876, 0.00021153371407529675], [0.0001234629984129642, -0.0004522682155627626, 7.700831805566323]], "pbc": [tr... | 7.716555 | 8.000739 | [
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mtgn_6211116_ | La1 Ga6 Rh1 | La1 Ga6 Rh1 | P4/mmm | 123 | -0.000009 | 2026-02-19 04:52:17 | 1,064 | 3.195955 | 3.1907 | 4.205167 | 0.005255 | 1.014467 | 1.009212 | 1.014467 | -33.88591 | 6.326794 | 6.337591 | 3.681661 | -34.78931 | 0.006449 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.259163995137189, -0.0006614564963618, 0.000183536494503], [0.0003999025689274, 4.258875545001829, 0.0018016319721278], [-0.0009434861149399, -0.0046441170476474, 8.192650470025741]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.36230517603179, -0.000521568517828876, 0.0002663299910254028], [0.0005656108813769938, 4.362424240423141, 0.0021636262125994186], [-0.0008014184604645157, -0.004043608366780031, 8.13053216500999]], "pbc": [true, true,... | 5.448682 | 6.337591 | [
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mtgn_4201684_ZnRuF6 | Zn1 Ru1 F6 | Zn3 Ru3 F18 | R-3 | 148 | -0.000005 | 2026-02-19 07:51:22 | 1,064 | 1.825189 | 1.858008 | 1.829829 | 0.03282 | 0.028179 | 0.00464 | 0.03282 | -36.53427 | 0.024765 | 0.028202 | 0.023964 | -37.237438 | 0.032863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.33911029845685, -0.0026643139916845, -2.505533459162643], [-2.8869069408428394, 4.613798733092876, 0.0003318588730712], [-0.0028780973595337, -0.0017891097897959, 5.010470431497207]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.485635198159153, -0.0029489469542894058, -2.5886918460449144], [-2.984683096971137, 4.643453673210061, 0.00039114226823002015], [-0.0009924703031084085, -0.0006107802057763888, 5.180314469627727]], "pbc": [true, true,... | 0.025644 | 0.028202 | [
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mtgn_4048451_CaZnGa6 | Ca1 Zn1 Ga6 | Ca1 Zn1 Ga6 | P4/mmm | 123 | -0.000005 | 2026-02-19 06:49:20 | 1,064 | 3.381259 | 3.212402 | 4.618165 | 0.168857 | 1.405763 | 1.236906 | 1.405763 | -22.275149 | 5.816383 | 5.792955 | 2.746188 | -23.276537 | 0.003272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.52700043377255, -0.0388376991818211, 0.0213247753622191], [0.0377568138700942, 4.529532847915258, 0.030843315387358], [-0.0364906326456215, -0.0518672470545396, 7.682447718748251]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5378486017835815, -0.04516255482809283, 0.022338667536649304], [0.03159509381662811, 4.5384755776756505, 0.03255193006414105], [-0.035273244500839, -0.049764721505830355, 7.788361354323946]], "pbc": [true, true, true]... | 4.785175 | 5.816383 | [
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-0.018173621859... | 6 | 6 | 0.828479 | 1.133848 | 0.826698 | 1.075842 | mattergen | mattergen_base |
mtgn_3630644_Cs1Br1F6 | Cs1 Br1 F6 | Cs3 Br3 F18 | R-3m | 166 | -0.000015 | 2026-02-19 02:16:50 | 1,064 | 1.822366 | 1.822613 | 1.822311 | 0.000247 | 0.000302 | 0.000055 | 0.000302 | -25.709875 | 0.00428 | 0.004225 | 0.00428 | -26.152336 | 0.005725 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.346068481251661, 0.0192628136103486, -0.6623129015768939], [-0.76588186699045, 5.286373376202935, -0.664934111448283], [0.0129574197377823, 0.0160623356082821, 5.389770400247617]], "pbc": [true, true, true], "a": 5.38... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4051580623096775, 0.007589655608631225, -0.679138444400904], [-0.7861992668441858, 5.346114046838043, -0.682579068076353], [0.003304318358973581, 0.0040735028506301485, 5.44758169670177]], "pbc": [true, true, true], "... | 0.004262 | 0.00428 | [
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mtgn_3404029_Hf1Ta1Ga6 | Hf1 Ta1 Ga6 | Hf1 Ta1 Ga6 | P-6m2 | 187 | -0.000014 | 2026-02-19 02:54:02 | 1,064 | 5.653534 | 3.342282 | 3.524658 | 2.311251 | 0.182376 | 2.128876 | 2.311251 | -40.405663 | 4.385549 | 4.653123 | 4.63557 | -42.124737 | 0.067131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.109394444754167, 0.0049418776556264, -0.0068773020655317], [0.0136259773153466, 4.764990515721948, -2.740612086956422], [-0.0118965852762842, -0.0072090703682944, 5.491589081404063]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.761823694034411, -0.0021687968555297262, 0.0016750248285439292], [0.0015172350826629336, 5.178386056173814, -2.7520864936574747], [-0.0026270620792925277, -0.007538041237463016, 5.515463515466914]], "pbc": [true, true... | 4.558081 | 4.653123 | [
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0.0377... | 6 | 6 | 0.400682 | 2.328337 | 0.379495 | 2.329559 | mattergen | mattergen_base |
mtgn_1066668_Ta1Nb1Te6 | Ta1 Nb1 Te6 | Ta1 Nb1 Te6 | Pm | 6 | 0.002544 | 2026-02-19 01:03:39 | 1,064 | 4.43062 | 4.008724 | 4.627107 | 0.421896 | 0.618384 | 0.196487 | 0.618384 | -43.121429 | 2.005092 | 1.384618 | 1.752747 | -43.013706 | 0.028057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6016071309903537, 0.0025745463036481, 0.0008026865689358], [-0.0018571010396277, 7.496564749715029, -1.4829674640969808], [-0.0002964507472088, -0.1002105763790246, 8.03625551703747]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7341825612136574, 0.002178967041374682, 0.0004938449781712766], [-0.0027297059080250434, 7.620682780572661, -1.3988819545701194], [-0.0010922998746354738, -0.011228091644295777, 8.045000337075495]], "pbc": [true, true... | 1.714152 | 2.005092 | [
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0.11949524... | 6 | 6 | 2.700361 | 2.800563 | 2.421203 | 2.960977 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3676901_Ti6N1O1 | Ti6 N1 O1 | Ti18 N3 O3 | R-3 | 148 | -0.000006 | 2026-02-19 06:05:16 | 1,064 | 5.093311 | 5.099132 | 4.944639 | 0.005821 | 0.154493 | 0.148672 | 0.154493 | -69.163242 | 3.670275 | 3.634962 | 3.633339 | -70.13327 | 0.00505 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.510059507684153, -0.0022053213867144, 2.319608814404633], [1.6605332163182378, 4.195092325948405, 2.317758220262922], [-0.0359395126094395, -0.0207839564179449, 5.612716245384848]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.600346222117552, -0.0014126489548959144, 2.3674653318421623], [1.6947362143265314, 4.277373745086395, 2.3652202184613054], [0.02282215668978843, 0.01866569768111717, 5.612871446327086]], "pbc": [true, true, true], "a"... | 3.646192 | 3.670275 | [
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mtgn_759643_Ba1Zn1Ga6 | Ba1 Zn1 Ga6 | Ba1 Zn1 Ga6 | P4/mmm | 123 | -0.000004 | 2026-02-19 07:20:13 | 1,064 | 5.21234 | 5.203246 | 4.865434 | 0.009095 | 0.337811 | 0.346906 | 0.346906 | -22.816259 | 3.657867 | 3.653364 | 2.698546 | -23.62668 | 0.003789 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.598143286695446, 0.001512091547541, -0.0013413004105575], [-0.000876359514285, 4.5989056745393, -0.0002340096647799], [0.002361685569058, 0.000498472322072, 7.867811549355111]], "pbc": [true, true, true], "a": 4.59814... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.614331747135346, 0.0011458317792754314, -0.0013200191112607168], [-0.0012508505018220346, 4.614125625351222, -0.00031663134246415724], [0.002477919634356058, 0.0003768346319705445, 8.106934160787286]], "pbc": [true, t... | 3.336592 | 3.657867 | [
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mtgn_3572270_Ba1Pt1F6 | Ba1 Pt1 F6 | Ba3 Pt3 F18 | R-3m | 166 | -0.000003 | 2026-02-19 09:07:37 | 1,064 | 1.821293 | 1.831532 | 1.81461 | 0.010239 | 0.016922 | 0.006683 | 0.016922 | -38.043871 | 0.002855 | 0.002921 | 0.002838 | -38.420563 | 0.002917 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.946230423735618, 0.0132588769658492, -0.7037073545989432], [-0.8120172172467267, 4.8789853705739334, -0.7053912672744858], [0.0123090823576718, 0.017201671605327, 4.996764823551513]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.991632547894302, 0.0010507384355670057, -0.7208379758608481], [-0.8316677788942711, 4.922202259062891, -0.7228284169929873], [0.002037337661385073, 0.004780403362916155, 5.045488564354917]], "pbc": [true, true, true],... | 0.002871 | 0.002921 | [
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mtgn_4110442_KRhF6 | K1 Rh1 F6 | K3 Rh3 F18 | R-3m | 166 | -0.000011 | 2026-02-19 04:13:25 | 1,064 | 1.943651 | 1.95397 | 1.946089 | 0.010319 | 0.007881 | 0.002438 | 0.010319 | -34.117166 | 0.053662 | 0.049975 | 0.054417 | -34.572044 | 0.003907 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.967810425928183, 0.011392620162964, -0.69971297342061], [-0.8100246433296914, 4.901640598879592, -0.7062933509675697], [0.0121682184598903, 0.0183737636709974, 5.019427191142554]], "pbc": [true, true, true], "a": 5.01... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.045000757375302, 0.007331074568064536, -0.7133559210929207], [-0.8269089441026287, 4.975587835464948, -0.7209224716267544], [0.00908103327923554, 0.01387389328077479, 5.094064962555741]], "pbc": [true, true, true], "a... | 0.052685 | 0.054417 | [
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mtgn_5570489_CaHfF6 | Ca1 Hf1 F6 | Ca4 Hf4 F24 | Fm-3m | 225 | -0.000005 | 2026-02-19 07:06:39 | 1,064 | 1.415451 | 1.415486 | 1.41538 | 0.000035 | 0.000106 | 0.000071 | 0.000106 | -54.085978 | 0.000601 | 0.000601 | 0.000601 | -54.611465 | 0.001934 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.226062815904687, -0.0024209415708182, 3.0210281697156685], [1.7390478906936795, 4.926546079661701, 3.023903438346906], [-0.0006726844041076, -0.0038905513845406, 6.033079854095777]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.255749357218856, -0.0004023919988732686, 3.036085818829143], [1.750068300749886, 4.954601662244408, 3.04031445662996], [-0.0007231192051031439, -0.0023051811821289754, 6.063229810954417]], "pbc": [true, true, true], "... | 0.000601 | 0.000601 | [
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mtgn_3419064_Ca1V1F6 | Ca1 V1 F6 | Ca4 V4 F24 | Fm-3m | 225 | -0.000003 | 2026-02-19 08:43:13 | 1,064 | 1.559302 | 1.559141 | 1.558917 | 0.000161 | 0.000224 | 0.000385 | 0.000385 | -47.666045 | 0.011031 | 0.010968 | 0.011001 | -46.268974 | 0.002019 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.047775186678673, -0.0124641271609035, -2.8885368759967456], [-3.3432336893399324, 4.760785637009693, -0.0055107424947175], [-0.0157319619952896, -0.0051104855578096, 5.819432465300448]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.092475893762214, -0.011955195068534753, -2.9143031124810945], [-3.3721047519856144, 4.803570073111528, -0.005298790426316624], [-0.015653852280613896, -0.004686680845061625, 5.871721690791497]], "pbc": [true, true, tr... | 0.011 | 0.011031 | [
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mtgn_5568722_KNbF6 | K1 Nb1 F6 | K4 Nb4 F24 | Fm-3m | 225 | -0.000005 | 2026-02-19 07:17:30 | 1,064 | 1.444923 | 1.444819 | 1.444957 | 0.000104 | 0.000138 | 0.000035 | 0.000138 | -47.693734 | 0.001142 | 0.001142 | 0.001142 | -47.287479 | 0.00212 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.587930891513571, -0.0082029234372153, 3.220696136678882], [1.8688622732559415, 5.25927517409172, 3.228048714550053], [0.0039284021752628, -0.0060024778039906, 6.446592374260561]], "pbc": [true, true, true], "a": 6.449... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.638212246720724, -0.007546068314713372, 3.2510288062718007], [1.8870711796765771, 5.308898485971236, 3.2572339670688946], [0.00515888355574981, -0.0066994192202830755, 6.505230334978482]], "pbc": [true, true, true], "... | 0.001142 | 0.001142 | [
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-0.1335... | 0 | 0 | 0.298008 | -0.094538 | 0.306057 | -0.081873 | mattergen | space_group |
mtgn_6074741_ | Ba1 Cu1 F6 | Ba3 Cu3 F18 | R-3m | 166 | -0.000005 | 2026-02-19 06:30:27 | 1,064 | 2.412423 | 2.415846 | 2.411413 | 0.003423 | 0.004433 | 0.00101 | 0.004433 | -33.837066 | 0.537199 | 0.537969 | 0.53676 | -34.78194 | 0.004401 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.85337997089705, -0.0191363178718758, 0.7498138085047465], [-0.8742165245039417, 4.775272775595661, 0.7460233402181887], [0.0204723096670312, 0.0286897775143362, 4.910824383136568]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.883041605916013, -0.012527002786176803, 0.7484887049813375], [-0.8726174482505636, 4.808004641543108, 0.7427140350478975], [0.014239842477132156, 0.0192762034448862, 4.943287418350134]], "pbc": [true, true, true], "a"... | 0.537309 | 0.537969 | [
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-0.148... | 6 | 6 | 0.180558 | 0.206097 | 0.181097 | 0.206413 | mattergen | mattergen_base |
mtgn_4197508_Hf6SnPb | Hf6 Sn1 Pb1 | Hf6 Sn1 Pb1 | Pm-3 | 200 | 0.002616 | 2026-02-19 09:37:30 | 1,064 | 5.02066 | 5.019752 | 5.024096 | 0.000909 | 0.004344 | 0.003436 | 0.004344 | -67.886656 | 4.111561 | 4.111777 | 4.109665 | -68.258598 | 0.000375 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5283667344362435, 0.0014264180571658, -0.0026733344485106], [-0.0010037455177089, 5.528542713700265, -0.0013777591035395], [0.00138286062683, -8.55740404715e-05, 5.527692994818653]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.622366466076744, 0.0011182480998788, -0.0031449031941257178], [-0.0013533138290934617, 5.622537588785075, -0.0017602985156580922], [0.0009810569190321229, -0.00044594685220532526, 5.623106044114971]], "pbc": [true, tr... | 4.111001 | 4.111777 | [
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0.0493218... | 6 | 6 | 0.337576 | 3.092002 | 0.327917 | 3.023733 | mattergen | mattergen_base |
mtgn_3491820_Mn1Rh1F6 | Mn1 Rh1 F6 | Mn3 Rh3 F18 | R-3 | 148 | -0.000032 | 2026-02-19 00:01:06 | 1,064 | 1.782448 | 1.703874 | 2.091312 | 0.078574 | 0.387438 | 0.308864 | 0.387438 | -42.541172 | 0.968051 | 1.036285 | 0.884469 | -41.981125 | 0.027416 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3971929594602095, -0.0041723030013208, 2.315899711906473], [1.5951905621637534, 4.099540312783504, 2.3152460647643864], [-0.0284229821395714, -0.0218965058466161, 5.384701237727066]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.549430906009526, -0.005766177621762648, 2.397860093567849], [1.648910825688469, 4.244596834491343, 2.3975006761357815], [0.011284534162242722, 0.005596758581530596, 5.497727821492606]], "pbc": [true, true, true], "a":... | 0.962935 | 1.036285 | [
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mtgn_6047582_ | V6 Si1 Ni1 | V6 Si1 Ni1 | Pm-3 | 200 | -0.000009 | 2026-02-19 04:53:41 | 1,064 | 6.020491 | 6.020838 | 6.01776 | 0.000346 | 0.003077 | 0.002731 | 0.003077 | -66.723925 | 5.326135 | 5.326883 | 5.327339 | -68.26709 | 0.005706 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.603226494597496, 0.0112579550916657, -0.0070903633541149], [-0.0107498472989695, 4.603039859183095, -0.009968064044471], [0.0071684299748319, 0.0101910929918799, 4.602878936751461]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.686156932720908, 0.011351538231734777, -0.007446447936635744], [-0.011051388904005454, 4.685610742137086, -0.010192873673786797], [0.007067869340455718, 0.010326174765134302, 4.684955422614259]], "pbc": [true, true, t... | 5.326786 | 5.327339 | [
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mtgn_3680381_Ba1Pd1F6 | Ba1 Pd1 F6 | Ba3 Pd3 F18 | R-3m | 166 | -0.000009 | 2026-02-19 04:51:54 | 1,064 | 1.949626 | 1.961005 | 1.94238 | 0.01138 | 0.018625 | 0.007246 | 0.018625 | -36.821281 | 0.00636 | 0.006476 | 0.006307 | -37.07671 | 0.004277 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.923584712046432, -0.0037193853576128, -0.7030661277570223], [-0.8140200903497598, 4.852830323061557, -0.7078518728673557], [-0.0055131827989059, 0.0038005201706582, 4.97146353106889]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.990217594671575, -0.021640286840343356, -0.7259647155806502], [-0.8431577599770999, 4.917610634555802, -0.7344751012128113], [-0.018534981957859575, -0.01515543448327727, 5.042898246446569]], "pbc": [true, true, true]... | 0.006381 | 0.006476 | [
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mtgn_6153730_ | Li1 Sb1 F6 | Li3 Sb3 F18 | R-3 | 148 | -0.000027 | 2026-02-18 23:55:44 | 1,064 | 1.5005 | 1.5007 | 1.5002 | 0.0002 | 0.0005 | 0.0003 | 0.0005 | -37.134354 | 0.000933 | 0.000933 | 0.000933 | -37.687653 | 0.043198 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5483518568299575, -0.0010075162875643, 2.5235224073828437], [1.5756996330779556, 4.266671644680398, 2.526059575749682], [-0.0630361188902345, -0.0435362858239432, 5.475186169623754]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.709215421080582, 0.0007549697239023836, 2.6160222135663638], [1.6346807183644751, 4.414214767452629, 2.6158269636603735], [-0.0005331567389940936, -0.003528375532509969, 5.559194900441465]], "pbc": [true, true, true],... | 0.000933 | 0.000933 | [
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mtgn_3522039_Ca1Ga6Ni1 | Ca1 Ga6 Ni1 | Ca1 Ga6 Ni1 | P4/mmm | 123 | -0.000003 | 2026-02-19 09:06:32 | 1,064 | 4.260936 | 4.256859 | 4.661534 | 0.004076 | 0.404675 | 0.400598 | 0.404675 | -27.593475 | 2.282339 | 2.276632 | 2.303845 | -28.782974 | 0.003414 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.219857734809062, -0.0082913147935655, 0.0024493271406474], [0.0093099710180078, 4.219596071532889, 0.0031987780342595], [-0.0042217986661292, -0.006219349476018, 8.069048231857304]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.226291226508083, -0.007595962183743634, 0.0022180847226759537], [0.01003264109282116, 4.226395909135815, 0.0031823429572722466], [-0.004742800947150088, -0.00635555664999792, 8.199046562434045]], "pbc": [true, true, t... | 2.287605 | 2.303845 | [
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mtgn_5580516_ScCrF6 | Sc1 Cr1 F6 | Sc4 Cr4 F24 | Fm-3m | 225 | -0.000002 | 2026-02-19 09:55:21 | 1,064 | 1.62902 | 1.629112 | 1.629112 | 0.000092 | 0 | 0.000092 | 0.000092 | -52.856497 | 0.002333 | 0.002333 | 0.002333 | -52.053135 | 0.000974 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802629635975163, -7.54728241622e-05, 2.7782654860800626], [1.6014603803545753, 4.530929760173889, 2.7740227972953697], [-0.0034256818274896, 0.0024883481706187, 5.548331653657285]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.861547891637171, -0.00020760578861841246, 2.812929231263584], [1.6214689637340691, 4.586374193262422, 2.8077938694759337], [-0.0031029807218626235, 0.0017473043176618162, 5.616926382654308]], "pbc": [true, true, true]... | 0.002333 | 0.002333 | [
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mtgn_3529738_Rb1Ir1F6 | Rb1 Ir1 F6 | Rb3 Ir3 F18 | R-3m | 166 | -0.000007 | 2026-02-19 05:38:57 | 1,064 | 1.725286 | 1.740001 | 1.725283 | 0.014715 | 0.014717 | 0.000002 | 0.014717 | -36.070292 | 0.024721 | 0.022414 | 0.024547 | -36.7029 | 0.006081 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1462293738541405, 0.0055476370709615, -0.6892441808369427], [-0.7899621107994024, 5.092928637861062, -0.694054323774281], [-0.0010845334276645, 0.0015214565497015, 5.2040748199549665]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.204553165231473, 0.00928230558789137, -0.6928869046214512], [-0.7951885378049951, 5.146858757961441, -0.6970758762497968], [0.0024821072296960615, 0.0063977257513222205, 5.258333198094896]], "pbc": [true, true, true],... | 0.023894 | 0.024721 | [
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mtgn_2893006_Sr1Li1Tl6 | Sr1 Li1 Tl6 | Sr1 Li1 Tl6 | P4/mmm | 123 | 0.002614 | 2026-02-19 07:50:42 | 1,064 | 3.523981 | 3.52759 | 3.452622 | 0.003608 | 0.074968 | 0.071359 | 0.074968 | -18.157007 | 5.363706 | 5.41724 | 4.93005 | -19.06612 | 0.008343 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.170705716144102, 0.0030201754763314, -0.004297477399344], [-0.0036081402177169, 5.166431208549389, -0.0005182997245522], [0.006808772882184, -0.0002512128973266, 8.376426105539293]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.076446751636333, 0.003910875174280043, -0.003684947164210321], [-0.0026039585970390085, 5.081896320309713, -0.0002985582107936953], [0.008518788779562279, 0.000407158159890644, 9.255105598128845]], "pbc": [true, true,... | 5.236999 | 5.41724 | [
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mtgn_6133877_ | Mn1 Zn1 Pt6 | Mn1 Zn1 Pt6 | P4/mmm | 123 | -0.000005 | 2026-02-19 07:38:24 | 1,064 | 5.021293 | 5.021242 | 4.679388 | 0.000051 | 0.341853 | 0.341905 | 0.341905 | -47.893441 | 6.621781 | 6.621878 | 7.095842 | -49.485088 | 0.012758 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.849580025523694, 0.0082388279130945, -0.007245070219581], [-0.0085102464032288, 3.849589398317498, -0.0065261277276339], [0.0143889393714232, 0.0133219666881822, 7.723583941068224]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.93240426508392, 0.008549308235813829, -0.007339268570466824], [-0.008560036855416873, 3.93229420115214, -0.006690433314023801], [0.014826979636249779, 0.013565780545073219, 7.8921500144650905]], "pbc": [true, true, tr... | 6.779834 | 7.095842 | [
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0.130621... | 6 | 6 | 2.439319 | 5.11618 | 2.269893 | 5.195222 | mattergen | mattergen_base |
mtgn_5577567_KSbF6 | K1 Sb1 F6 | K4 Sb4 F24 | Fm-3m | 225 | -0.000004 | 2026-02-19 07:39:35 | 1,064 | 1.345548 | 1.345548 | 1.345511 | 0 | 0.000037 | 0.000037 | 0.000037 | -36.635379 | 0.000595 | 0.000595 | 0.000595 | -37.227753 | 0.002214 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.575453782185606, -0.0029983810428111, 3.2226063941803558], [1.8641373860283839, 5.249673885791817, 3.2254807622768262], [0.0057729822623723, -0.0008383793466859, 6.435674600273093]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.604461230278844, -0.0021863421347026787, 3.2389966153174155], [1.8747814247263719, 5.27976478318386, 3.241601251719073], [0.004722243920315618, -0.001954946334559458, 6.47027424051029]], "pbc": [true, true, true], "a"... | 0.000595 | 0.000595 | [
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mtgn_6034137_ | Ni6 Sn1 Sb1 | Ni6 Sn1 Sb1 | P-6m2 | 187 | -0.000005 | 2026-02-19 06:57:52 | 1,064 | 3.676662 | 4.110203 | 4.113049 | 0.43354 | 0.002846 | 0.436387 | 0.436387 | -42.050002 | 2.487759 | 4.458101 | 4.462687 | -44.193047 | 0.00234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.243876433726717, -0.0005500063514942, 6.7854128541e-06], [0.0004998110437604, 4.523034669136914, -2.6110448682015717], [-0.0001636158866365, -0.000233382019751, 5.223023402378983]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.261218993756403, -0.0004682254262842498, 8.273995031917274e-05], [0.0005495085095471094, 4.576695229397175, -2.6425373662458678], [-7.096683193520261e-05, -0.0005076350667771587, 5.285549380190943]], "pbc": [true, tru... | 3.802849 | 4.462687 | [
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0.0840212549... | 6 | 6 | 0.989088 | 0.428413 | 0.995695 | 0.394503 | mattergen | mattergen_base |
mtgn_3410785_Rb1Cl1F6 | Rb1 Cl1 F6 | Rb3 Cl3 F18 | R-3m | 166 | -0.000014 | 2026-02-19 02:48:59 | 1,064 | 1.948861 | 1.950015 | 1.943105 | 0.001154 | 0.00691 | 0.005756 | 0.00691 | -23.301015 | 0.007671 | 0.007692 | 0.007488 | -23.909704 | 0.010406 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.882445683679541, -0.0027632473992016, 2.5812599268791447], [1.7640931820858623, 4.548847580683894, 2.5852934658953], [0.0045821209047551, 0.0019223536067362, 5.918240062526628]], "pbc": [true, true, true], "a": 5.5227... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9594820107262, -0.003482965962082369, 2.6245533213501613], [1.7908719603293437, 4.623050965802229, 2.629462280689985], [-0.018663740463283368, -0.013012300348069378, 6.061575221880186]], "pbc": [true, true, true], "a"... | 0.007617 | 0.007692 | [
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mtgn_3298860_Ag1Ru1F6 | Ag1 Ru1 F6 | Ag3 Ru3 F18 | R-3 | 148 | -0.000011 | 2026-02-19 04:44:37 | 1,064 | 1.681964 | 1.661717 | 1.707352 | 0.020246 | 0.045634 | 0.025388 | 0.045634 | -35.799435 | 1.492482 | 1.45798 | 1.667348 | -36.212158 | 0.025109 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665623668718153, 0.0008384040665566, 2.3774804229446205], [1.7351483177760645, 4.335310469712832, 2.374642333040397], [-0.0231684608619532, -0.0156242775657871, 5.832144202652696]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.826168126393173, 0.002146031000734022, 2.4584717390164847], [1.7952764789893225, 4.4805799975744804, 2.4570390949818273], [0.035662387565177964, 0.026060543750819815, 5.9138013529585916]], "pbc": [true, true, true], "... | 1.53927 | 1.667348 | [
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mtgn_5579705_NaRhF6 | Na1 Rh1 F6 | Na4 Rh4 F24 | Fm-3m | 225 | -0.000007 | 2026-02-19 05:28:18 | 1,064 | 1.823373 | 1.823345 | 1.823153 | 0.000028 | 0.000192 | 0.00022 | 0.00022 | -34.076364 | 0.029835 | 0.029808 | 0.029784 | -34.362938 | 0.006795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.041593680499193, 0.0005723293164134, 2.9150658505157763], [1.6816847089669926, 4.754962828183253, 2.9115011050375355], [-0.0016717241263019, 0.0023367221907014, 5.8222256653708575]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.155407009343864, 0.0009330605062736197, 2.9801391878798227], [1.7199527288650092, 4.861496647033771, 2.9765361082186543], [-0.0019296451413794182, 0.002283920188597878, 5.952576745760987]], "pbc": [true, true, true], ... | 0.029809 | 0.029835 | [
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mtgn_6189924_ | Tl1 As1 F6 | Tl3 As3 F18 | R-3m | 166 | -0.000019 | 2026-02-19 00:54:20 | 1,064 | 1.594993 | 1.595432 | 1.59493 | 0.000439 | 0.000502 | 0.000063 | 0.000502 | -34.917545 | 0.00163 | 0.00163 | 0.00163 | -35.506336 | 0.009323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.077667341649918, 0.0506023926256811, -0.6342066109688996], [-0.7393596048387387, 5.0235320273341575, -0.6360085791904441], [0.0359142566553079, 0.0402895091807084, 5.119149195342227]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.160124435755932, 0.01685773613561892, -0.6719494666642009], [-0.7851089495441438, 5.09813482956719, -0.6706979904641077], [0.009037689638898633, 0.011985852227407844, 5.203975671039458]], "pbc": [true, true, true], "a... | 0.00163 | 0.00163 | [
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-0.1... | 6 | 6 | 0.039058 | 0.004387 | 0.03877 | 0.013408 | mattergen | mattergen_base |
mtgn_1298060_La1Fe1F6 | La1 Fe1 F6 | La4 Fe4 F24 | Fm-3m | 225 | 0.002567 | 2026-02-19 04:30:25 | 1,064 | 1.624019 | 1.625989 | 1.617166 | 0.00197 | 0.008823 | 0.006853 | 0.008823 | -47.749438 | 0.01173 | 0.01187 | 0.011192 | -48.168926 | 0.011163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.176478925032342, 0.0348583079963762, 2.911988799443517], [1.7289198475547611, 4.881796729577676, 2.9122328761652154], [0.0792331114583071, 0.0550775332957205, 5.903848885254718]], "pbc": [true, true, true], "a": 5.939... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.277224229876832, 0.03348928072268048, 2.9644749380988267], [1.760344918072864, 4.978969932487971, 2.9652170828468307], [0.056231235450575894, 0.039301764038790314, 6.0540630169982785]], "pbc": [true, true, true], "a":... | 0.011597 | 0.01187 | [
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-0.... | 6 | 6 | -0.033213 | -0.044423 | -0.035212 | -0.024971 | mattergen | mattergen_base |
mtgn_985929_Rb1Mo1Cl6 | Rb1 Mo1 Cl6 | Rb3 Mo3 Cl18 | R-3m | 166 | -0.000016 | 2026-02-19 02:18:43 | 1,064 | 2.467786 | 2.456553 | 2.474876 | 0.011233 | 0.018323 | 0.00709 | 0.018323 | -31.727183 | 0.133662 | 0.119802 | 0.140391 | -31.810879 | 0.024421 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.114417910340602, 0.0671338658739414, -1.1107748772652835], [-1.3227337568969033, 5.968861722521839, -1.106737194466749], [0.0689054338651227, 0.0819562004675841, 6.223055362759623]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.335182718335557, -0.021509787606909254, -1.228141307609643], [-1.4592124170489815, 6.164163597461876, -1.2238005954081728], [-0.0023940707872715868, -0.007951944807460054, 6.475900399594423]], "pbc": [true, true, true... | 0.131285 | 0.140391 | [
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0.01309... | 6 | 6 | 0.200159 | 0.02622 | 0.208934 | 0.032433 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_4072871_Nb6ZnAu | Nb6 Zn1 Au1 | Nb6 Zn1 Au1 | Pm-3 | 200 | 0.002565 | 2026-02-19 04:16:48 | 1,064 | 4.44519 | 4.444743 | 4.444277 | 0.000448 | 0.000466 | 0.000914 | 0.000914 | -65.869213 | 6.181029 | 6.181168 | 6.182176 | -65.515518 | 0.007678 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1406532958131335, -0.0006393713389163, 0.0014903596773859], [0.0027277774861569, 5.140777701669231, -0.0023048510199113], [-0.0004026374514313, 0.0013252309917379, 5.140696249649822]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.221047634814946, -0.0008699664309060966, 0.0012844975400943851], [0.0025499491413298473, 5.221862465394612, -0.00216867585434893], [-0.0006382260643947874, 0.001518611766727503, 5.221387885003387]], "pbc": [true, true... | 6.181457 | 6.182176 | [
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0.014740659330... | 6 | 6 | 0.779523 | 3.169981 | 0.802519 | 3.168469 | mattergen | mattergen_base |
mtgn_5574022_CaCeF6 | Ca1 Ce1 F6 | Ca4 Ce4 F24 | Fm-3m | 225 | -0.000003 | 2026-02-19 09:15:00 | 1,064 | 1.5448 | 1.5448 | 1.544671 | 0 | 0.000129 | 0.000129 | 0.000129 | -49.248414 | 0.002816 | 0.002816 | 0.002816 | -49.894638 | 0.001929 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.435695249287533, 0.0019883385515189, 3.140109403899089], [1.8087468639226452, 5.124640060362517, 3.141953224095706], [-7.6032316884e-06, -0.0024449586100475, 6.276139707719827]], "pbc": [true, true, true], "a": 6.2775... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.47031734506561, 0.0019429500426255506, 3.160326890080833], [1.8201748709131367, 5.157195917299061, 3.16224820085581], [0.00033090423148401607, -0.00214020755381487, 6.315962215040391]], "pbc": [true, true, true], "a":... | 0.002816 | 0.002816 | [
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mtgn_4029651_CuSbF6 | Cu1 Sb1 F6 | Cu4 Sb4 F24 | Fm-3m | 225 | -0.000004 | 2026-02-19 08:17:16 | 1,064 | 1.714946 | 1.714602 | 1.715285 | 0.000344 | 0.000682 | 0.000339 | 0.000682 | -34.890228 | 2.173946 | 2.169599 | 2.167395 | -35.713451 | 0.00484 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.960434082207553, 0.0139570415676259, -2.8665024663608034], [-1.6761104759586591, 4.663555494214437, -2.875349156738424], [0.006291352758159, 0.0157730291810701, 5.732633243250214]], "pbc": [true, true, true], "a": 5.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.985147402997142, 0.012783598218368237, -2.8797720172062355], [-1.6846148734251294, 4.68854755188342, -2.8868952604398848], [0.010474895833884435, 0.023977505936831303, 5.7664012277538585]], "pbc": [true, true, true], ... | 2.170313 | 2.173946 | [
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mtgn_5574910_SrVF6 | Sr1 V1 F6 | Sr4 V4 F24 | Fm-3m | 225 | -0.000007 | 2026-02-19 06:01:24 | 1,064 | 1.541871 | 1.541838 | 1.54093 | 0.000032 | 0.000908 | 0.00094 | 0.00094 | -47.430181 | 0.008042 | 0.008042 | 0.008112 | -46.00259 | 0.001342 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.254111384815428, 0.0141686352079705, 2.9994439414783094], [1.753641119333766, 4.951257087834935, 3.002114967293426], [0.0313724034661699, 0.0181538597759033, 6.038737205592437]], "pbc": [true, true, true], "a": 6.0500... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.310713550726392, 0.014344335396545038, 3.032027134932072], [1.7723020950388124, 5.003380438802695, 3.035175700162614], [0.033469851744156016, 0.020141606597240947, 6.10124448882983]], "pbc": [true, true, true], "a": 6... | 0.008066 | 0.008112 | [
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mtgn_6204097_ | Na1 Zn1 Ga6 | Na1 Zn1 Ga6 | P4/mmm | 123 | -0.000002 | 2026-02-19 09:44:08 | 1,064 | 4.0914 | 4.074872 | 3.750396 | 0.016528 | 0.324475 | 0.341003 | 0.341003 | -20.532053 | 8.027375 | 7.996804 | 3.869338 | -21.447535 | 0.015636 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.555025401665405, 0.0014967880800107, 0.0045706968287217], [0.0009426407076841, 4.555838626768359, -0.0004664354333574], [-0.0014446994522067, -0.0015894502296577, 7.793472063939151]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.434525162039749, 0.00029883679129241584, 0.003162307117373307], [-0.00024144649186254495, 4.434511362862318, -0.00019482266196395317], [-0.004101066740236707, -0.0011137751038055577, 8.248096726214797]], "pbc": [true,... | 6.631172 | 8.027375 | [
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mtgn_5577675_SrTiF6 | Sr1 Ti1 F6 | Sr4 Ti4 F24 | Fm-3m | 225 | -0.000005 | 2026-02-19 06:47:33 | 1,064 | 1.541234 | 1.541137 | 1.541137 | 0.000097 | 0 | 0.000097 | 0.000097 | -49.060176 | 0.001849 | 0.001849 | 0.001849 | -50.087059 | 0.002631 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.286379252319208, 0.0061375468621193, 3.0465651696952154], [1.7537366273525619, 4.981742891041928, 3.046459948988467], [0.000970425122868, 0.0019273994339106, 6.09736244137724]], "pbc": [true, true, true], "a": 6.10142... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.309027513044577, 0.004017037806079146, 3.0593804312360473], [1.7597408416030431, 4.999842335539654, 3.0583895680711275], [0.0011227374518561148, 0.0009553971370113736, 6.122754111877586]], "pbc": [true, true, true], "... | 0.001849 | 0.001849 | [
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mtgn_5568556_SrSnF6 | Sr1 Sn1 F6 | Sr4 Sn4 F24 | Fm-3m | 225 | -0.000003 | 2026-02-19 08:39:18 | 1,064 | 1.385929 | 1.385929 | 1.385929 | 0 | 0 | 0 | 0 | -41.079356 | 0.000613 | 0.000613 | 0.000613 | -41.688919 | 0.001792 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.399362866000135, 0.0018868333415199, 3.1214761890555547], [1.7996074634712211, 5.0925181053663815, 3.1188934023789137], [0.0006398412597026, 0.0034747498597338, 6.234541795987342]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.42763254688274, 0.0023900960976499554, 3.1373444279514917], [1.8088573440404343, 5.121324634786216, 3.135850137463263], [-0.00042941084342546, 0.004085801067624763, 6.26809105860979]], "pbc": [true, true, true], "a": ... | 0.000613 | 0.000613 | [
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mtgn_5580967_LuVF6 | Lu1 V1 F6 | Lu4 V4 F24 | Fm-3m | 225 | -0.000008 | 2026-02-19 05:35:27 | 1,064 | 1.503728 | 1.503562 | 1.503229 | 0.000166 | 0.000332 | 0.000499 | 0.000499 | -51.584155 | 0.009909 | 0.00991 | 0.009945 | -51.503967 | 0.0098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.009202724305082, 0.0004643540037445, 2.888055062779563], [1.668851275114988, 4.719771196028904, 2.8859581425294674], [0.0021079067804024, -0.0002366647558133, 5.779453481195772]], "pbc": [true, true, true], "a": 5.782... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.01341142210233, 0.0005515141824018705, 2.8904692827240437], [1.669437089971382, 4.722976089106877, 2.889928566855553], [0.0008170943803902298, 0.0007561311115029486, 5.786526644881803]], "pbc": [true, true, true], "a"... | 0.009921 | 0.009945 | [
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mtgn_3630051_K1Pt1F6 | K1 Pt1 F6 | K3 Pt3 F18 | R-3m | 166 | -0.000021 | 2026-02-19 00:05:04 | 1,064 | 1.814954 | 1.826799 | 1.809155 | 0.011845 | 0.017644 | 0.005799 | 0.017644 | -32.012027 | 0.066779 | 0.060789 | 0.070309 | -32.372726 | 0.009141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.991016575711533, 0.026964475451672, -0.7259429916123947], [-0.8434814451431705, 4.919752522078408, -0.7286036012568184], [0.0247427467715387, 0.0295317414458238, 5.04257270405689]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.075839445904896, 0.0204075039525474, -0.7469620543183086], [-0.8645044993732302, 4.999297170121203, -0.7483135952103941], [0.01700953352318945, 0.021690629204785487, 5.132465341195776]], "pbc": [true, true, true], "a"... | 0.065959 | 0.070309 | [
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mtgn_3547526_Ag1Bi1F6 | Ag1 Bi1 F6 | Ag4 Bi4 F24 | Fm-3m | 225 | -0.000003 | 2026-02-19 09:32:57 | 1,064 | 3.325901 | 3.325722 | 3.326563 | 0.000179 | 0.000841 | 0.000662 | 0.000841 | -31.448994 | 2.005547 | 2.005399 | 2.007267 | -32.028797 | 0.004714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2866424473435485, -0.0013557076457871, 3.0536908966784004], [1.763550921166821, 4.983712336468255, 3.053385122834806], [-0.0007986232293269, -0.0010590309102183, 6.106440914213255]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.318559808848163, 0.00019588167709997937, 3.074115222554517], [1.7752297403603954, 5.014892203232801, 3.0745675266583516], [0.0008882567849036789, 0.001061013523983938, 6.144355180687283]], "pbc": [true, true, true], "... | 2.006071 | 2.007267 | [
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mtgn_4174288_KPF6 | K1 P1 F6 | K3 P3 F18 | R-3m | 166 | -0.000022 | 2026-02-19 00:00:58 | 1,064 | 1.422006 | 1.422884 | 1.421443 | 0.000879 | 0.001441 | 0.000563 | 0.001441 | -39.37472 | 0.000352 | 0.000351 | 0.000352 | -39.955105 | 0.0079 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.787593509799272, 0.0013826869397425, -0.6203675752150398], [-0.7191240837106266, 4.735849725285807, -0.625916844275632], [-0.0052597506937563, -0.003498868155995, 4.826284777899918]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.856984661686026, -0.01241557168002916, -0.6384513101297918], [-0.7432531510006078, 4.803461076615622, -0.6444591065841945], [-0.01463461094855891, -0.014746786149063627, 4.895112480768045]], "pbc": [true, true, true],... | 0.000352 | 0.000352 | [
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-0.18543910... | 6 | 6 | 0.05793 | 0.112943 | 0.050021 | 0.115812 | mattergen | mattergen_base |
mtgn_1325017_La1Co1H6 | La1 Co1 H6 | La3 Co3 H18 | R-3m | 166 | -0.000013 | 2026-02-19 03:19:34 | 1,064 | 3.066108 | 3.06105 | 3.090797 | 0.005058 | 0.029748 | 0.024689 | 0.029748 | -35.303156 | 0.03193 | 0.032031 | 0.032079 | -35.201397 | 0.022801 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9327397401326154, 0.000256713739798, 2.1772867763876778], [1.3619007279481472, 3.687702279433822, 2.1801489081964287], [0.0657311505965121, 0.0418795504523343, 4.5232531150180195]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.06478530882668, 0.0002696140284207319, 2.251520817334154], [1.4079845538034994, 3.8141819721929333, 2.253843185936515], [0.16872020606152607, 0.11294341368786553, 4.495448211979351]], "pbc": [true, true, true], "a": 4... | 0.032013 | 0.032079 | [
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-0.0515... | 6 | 6 | 0.268926 | 0.531091 | 0.275531 | 0.526191 | mattergen | mattergen_base |
mtgn_3571841_Mg1Pt1F6 | Mg1 Pt1 F6 | Mg3 Pt3 F18 | R-3 | 148 | -0.000012 | 2026-02-19 03:57:04 | 1,064 | 1.824011 | 1.820472 | 1.839272 | 0.00354 | 0.018801 | 0.015261 | 0.018801 | -35.82196 | 0.004167 | 0.004065 | 0.004649 | -36.193626 | 0.028972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.410585258562447, -0.0043906312721779, 2.340338596164239], [1.5867791222732819, 4.11367515722727, 2.339816911485086], [-0.0454003134336861, -0.030953496456567, 5.409847637922357]], "pbc": [true, true, true], "a": 4.993... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5423876599038735, -0.0033819718146139337, 2.411998538602091], [1.6354145147854684, 4.235871396561603, 2.4111690896699693], [0.0005039588013275498, 0.0001470975138611754, 5.4864419017598784]], "pbc": [true, true, true]... | 0.004293 | 0.004649 | [
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-0.08... | 6 | 6 | 0.072972 | 0.261593 | 0.083373 | 0.307033 | mattergen | mattergen_base |
mtgn_6105443_ | Mn1 Ir1 F6 | Mn3 Ir3 F18 | R-3 | 148 | -0.000019 | 2026-02-19 01:07:43 | 1,064 | 1.747225 | 1.768539 | 1.804254 | 0.021315 | 0.035715 | 0.057029 | 0.057029 | -43.375948 | 0.196454 | 0.201324 | 0.169211 | -43.124352 | 0.035666 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.435997904852886, -0.0039362286660495, 2.3281434043154445], [1.6134137982325971, 4.131526560331912, 2.325657838849216], [-0.0439414339409344, -0.027716341248047, 5.474322174660688]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.61872001767878, -0.005144861785304326, 2.4219433349796926], [1.6780754578882107, 4.296384324577725, 2.420918024081961], [-0.008665849854542117, -0.001538807828087555, 5.624321738083185]], "pbc": [true, true, true], "a... | 0.188997 | 0.201324 | [
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-0.0691... | 6 | 6 | 0.22645 | 0.069137 | 0.231801 | 0.130928 | mattergen | mattergen_base |
mtgn_785319_Na1Ta1F6 | Na1 Ta1 F6 | Na4 Ta4 F24 | Fm-3m | 225 | -0.000011 | 2026-02-19 04:25:36 | 1,064 | 1.46366 | 1.463694 | 1.463694 | 0.000034 | 0 | 0.000034 | 0.000034 | -50.028845 | 0.001025 | 0.001025 | 0.001025 | -50.419659 | 0.010405 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.104581584234711, -0.0055193108297286, 2.9646839626973107], [1.7057589103992217, 4.812881557411271, 2.962691716157644], [-0.0069343573514578, -0.0042736564316238, 5.905849522842496]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.203315002979739, -0.004090283902221784, 3.023753175690432], [1.7398074680552955, 4.905786002827656, 3.022397461144513], [-0.005583570674311731, -0.002481525739138371, 6.020963996469703]], "pbc": [true, true, true], "a... | 0.001025 | 0.001025 | [
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-0.123822... | 0 | 0 | 0.333767 | -0.053589 | 0.325823 | -0.052131 | mattergen | mattergen_base |
mtgn_6206485_ | Zn1 Pd6 Au1 | Zn1 Pd6 Au1 | P4/mmm | 123 | -0.000002 | 2026-02-19 09:51:57 | 1,064 | 3.802867 | 3.798226 | 4.272345 | 0.004641 | 0.474119 | 0.469478 | 0.474119 | -36.988713 | 6.049396 | 6.04361 | 7.513683 | -37.1922 | 0.003514 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9190999055215197, 0.005812536500777, 0.0028724614551164], [-0.0051831789125681, 3.9194440877545267, -0.001125201623363], [-0.0059115797110494, 0.0019711749845202, 7.709587537198126]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.985789259604436, 0.005595868745507552, 0.0029455757735703148], [-0.005589118298550041, 3.9875702114368394, -0.001041345144615659], [-0.005978771180075326, 0.0022134892572690822, 7.860224488291259]], "pbc": [true, true... | 6.535563 | 7.513683 | [
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0.078248... | 6 | 6 | 0.893021 | 2.897708 | 0.925649 | 2.860214 | mattergen | mattergen_base |
mtgn_3345778_Cd1Ag1Au6 | Cd1 Ag1 Au6 | Cd1 Ag1 Au6 | P4/mmm | 123 | -0.000015 | 2026-02-19 02:22:08 | 1,064 | 0.719898 | 0.718936 | 0.628096 | 0.000962 | 0.09084 | 0.091802 | 0.091802 | -23.410436 | 2.333871 | 2.347567 | 3.648644 | -24.028955 | 0.005034 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.154869089060111, 0.0072093609690174, -0.0067892012064185], [-0.0069741530476625, 4.1542560302880505, -0.0072605002463265], [0.0128872609592655, 0.0145467898382406, 8.119674445807712]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.203755711495616, 0.0047397736638392154, -0.008854241043572915], [-0.009613723403810585, 4.2047740659984365, -0.00962645213942254], [0.009329655204917927, 0.01043733742778932, 8.33606986469009]], "pbc": [true, true, tr... | 2.776694 | 3.648644 | [
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0.047977637578829... | 6 | 6 | 0.32269 | 0.942305 | 0.363939 | 1.044215 | mattergen | mattergen_base |
mtgn_6099820_ | Cu1 Pt1 F6 | Cu3 Pt3 F18 | R-3 | 148 | -0.000014 | 2026-02-19 03:38:32 | 1,064 | 2.28323 | 2.257953 | 2.393052 | 0.025277 | 0.1351 | 0.109823 | 0.1351 | -31.754988 | 0.728792 | 0.752496 | 0.676166 | -32.669533 | 0.03431 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.377716635235319, -0.0074147782570903, 2.288606848265226], [1.5925224393400577, 4.076413968541633, 2.288920791658089], [-0.0473323108250589, -0.0385143968024737, 5.433392728395078]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.517283109668546, -0.0008086652695213759, 2.3627151686690944], [1.6492134858867387, 4.206393062404811, 2.363913791324079], [0.016425151680784584, 0.0059541447466850755, 5.484420541624342]], "pbc": [true, true, true], "... | 0.719151 | 0.752496 | [
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mtgn_6097208_ | Ni1 Rh1 F6 | Ni3 Rh3 F18 | R-3 | 148 | -0.000014 | 2026-02-19 03:13:37 | 1,064 | 2.61144 | 2.576419 | 2.719379 | 0.035022 | 0.142961 | 0.107939 | 0.142961 | -36.256553 | 0.446229 | 0.435469 | 0.54187 | -35.16264 | 0.018436 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.348789120182419, -0.0031431388851765, 2.291570544296084], [1.5716852585729826, 4.055570055103106, 2.2939721195860554], [-0.0302477075691777, -0.0235831038309352, 5.328566245816071]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.471837192911565, -0.001213633926642211, 2.3591109347248316], [1.6182602651530222, 4.167366399855672, 2.361158983813716], [0.0011786275366765372, -0.0026704572179756655, 5.4243504417733055]], "pbc": [true, true, true],... | 0.474523 | 0.54187 | [
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mtgn_6102919_ | Na1 Ga6 Cu1 | Na1 Ga6 Cu1 | P4/mmm | 123 | -0.000005 | 2026-02-19 06:34:11 | 1,064 | 7.496722 | 7.499964 | 5.960383 | 0.003242 | 1.539581 | 1.536339 | 1.539581 | -23.409788 | 6.416685 | 6.420417 | 3.854954 | -24.484278 | 0.004782 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.325621361407333, -0.0022177832351607, -0.0001787798870795], [0.0022882328078425, 4.324964074640327, -0.001619247615853], [0.0005433848547445, 0.0017852921432986, 8.04975140024137]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.304999168203517, -0.0013317921677199493, -3.335898307434532e-05], [0.003153392054568063, 4.305521146786106, -0.0012553495316621928], [0.0008278227731397462, 0.002525302181114318, 8.251179936503267]], "pbc": [true, tru... | 5.564019 | 6.420417 | [
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-0.048437... | 6 | 6 | 0.987288 | 1.073451 | 0.984091 | 0.989623 | mattergen | mattergen_base |
mtgn_3442747_Ce1Y1Ga6 | Ce1 Y1 Ga6 | Ce1 Y1 Ga6 | P-6m2 | 187 | -0.000002 | 2026-02-19 09:57:20 | 1,064 | 5.494971 | 4.386985 | 4.380631 | 1.107986 | 0.006354 | 1.11434 | 1.11434 | -34.159673 | 4.417093 | 4.446835 | 4.447384 | -34.920113 | 0.002932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.558201768557136, 0.0111777634799556, -0.0086210861693999], [-0.0191959628831153, 5.414329891824134, -3.1406960870857628], [0.0118321041034045, 0.0118645009915736, 6.260317177894026]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.59456297998144, 0.012278196904399515, -0.007910055302042049], [-0.018834127040098333, 5.500445791824397, -3.189940162370302], [0.013093398192272612, 0.012531294923939541, 6.359290010236234]], "pbc": [true, true, true]... | 4.437104 | 4.447384 | [
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0.0070402715... | 6 | 6 | 0.491326 | 1.734524 | 0.466961 | 1.701493 | mattergen | mattergen_base |
mtgn_4210025_LaGa6Pt | La1 Ga6 Pt1 | La1 Ga6 Pt1 | P4/mmm | 123 | -0.000003 | 2026-02-19 09:18:00 | 1,064 | 5.138962 | 5.141153 | 4.726407 | 0.002191 | 0.414746 | 0.412555 | 0.414746 | -33.062323 | 2.306108 | 2.305679 | 3.842528 | -33.737518 | 0.001349 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.333739539634875, -0.0021878396456444, -0.0003386416792689], [0.0022035056253494, 4.3338494130394745, 0.0001118441583041], [-7.56424120921e-05, 0.0001059786766994, 8.072382853845609]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4136487122537105, -0.002661121767006799, -0.00040808320700316364], [0.0018107495340644205, 4.412993112611934, 0.00016989508158567234], [-0.0002006204001084437, 0.00022082303884904397, 8.087996495619683]], "pbc": [true... | 2.818105 | 3.842528 | [
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mtgn_672602_Ti6Al1Cu1 | Ti6 Al1 Cu1 | Ti6 Al1 Cu1 | Pm-3 | 200 | 0.002608 | 2026-02-19 06:47:53 | 1,064 | 5.299986 | 5.29844 | 5.298224 | 0.001546 | 0.000217 | 0.001762 | 0.001762 | -55.092991 | 5.024834 | 5.02597 | 5.026468 | -56.335274 | 0.000755 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.937898095001793, -0.0004303173758232, 0.0006684217857804], [0.000296718016093, 4.938131270066567, -0.0019544694181268], [-0.0001165307567355, 0.0007343935949818, 4.937998463430033]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.043467580252955, -0.0004988494460754565, 0.0009547227991138188], [0.00024364302368266755, 5.043492644114998, -0.0022922448887374497], [0.00015295407680199726, 0.0004540611149865272, 5.043566432687816]], "pbc": [true, ... | 5.025757 | 5.026468 | [
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mtgn_3248337_Ag1Ir1Cl6 | Ag1 Ir1 Cl6 | Ag2 Ir2 Cl12 | C2 | 5 | -0.000007 | 2026-02-19 06:31:08 | 1,064 | 1.675202 | 1.649931 | 2.14854 | 0.025271 | 0.498609 | 0.473339 | 0.498609 | -25.764553 | 0.961198 | 0.984465 | 0.622516 | -25.967312 | 0.03583 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.00568619437316, -0.001585152784892, -2.1446703502110736], [-3.0086251882637662, 5.523662801616446, 1.0684659336395375], [-0.1462649227958409, 0.0071586932451872, 5.969138983565663]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1432937209403855, 0.00034087590137406613, -2.1901199732531564], [-3.0770520696340387, 5.617750813904036, 1.0874790603024476], [-0.026543604623686844, 0.003782495058552725, 6.443153651413837]], "pbc": [true, true, true... | 0.85606 | 0.984465 | [
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0.032554659461... | 6 | 6 | 0.50343 | 0.03948 | 0.625691 | 0.071552 | mattergen | mattergen_base |
mtgn_3240997_Na1Re1F6 | Na1 Re1 F6 | Na4 Re4 F24 | Fm-3m | 225 | -0.000008 | 2026-02-19 05:34:07 | 1,064 | 1.512538 | 1.512537 | 1.512372 | 0.000001 | 0.000166 | 0.000166 | 0.000166 | -43.375116 | 0.013058 | 0.012991 | 0.01296 | -43.889652 | 0.009755 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.084754455720603, -0.0035520851965886, 2.9428339533437304], [1.7002607163658472, 4.792776291954299, 2.9441051767236535], [-0.0019624932678223, -0.0046266814604436, 5.872759309563823]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.176237642285017, -0.0021992200659213357, 3.0009733872003994], [1.7324682378637142, 4.880327565172507, 3.0017802208755375], [0.0002123098523669173, -0.0037470887353190925, 5.984957814978149]], "pbc": [true, true, true]... | 0.013003 | 0.013058 | [
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mtgn_3041055_Cs1Cl1F6 | Cs1 Cl1 F6 | Cs3 Cl3 F18 | R-3m | 166 | -0.000005 | 2026-02-19 06:11:13 | 1,064 | 1.919882 | 1.921158 | 1.916781 | 0.001276 | 0.004377 | 0.003102 | 0.004377 | -23.383593 | 0.00698 | 0.007001 | 0.007017 | -23.938393 | 0.004712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.061849439886427, -0.0017926592182488, 2.6911708522107944], [1.8244080113144716, 4.727428729085466, 2.688301381070226], [0.0180796510918702, 0.0171735226002799, 6.084051654475513]], "pbc": [true, true, true], "a": 5.73... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.096107078892024, -0.0019500163758320044, 2.708881493173858], [1.8375442315187123, 4.7532567514582915, 2.704248787601916], [-0.015313045190300948, -0.007872575051807506, 6.187102140691265]], "pbc": [true, true, true], ... | 0.006999 | 0.007017 | [
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mtgn_4204964_SrCoF6 | Sr1 Co1 F6 | Sr3 Co3 F18 | R-3m | 166 | -0.000002 | 2026-02-19 09:25:10 | 1,064 | 1.982396 | 1.994033 | 1.977555 | 0.011636 | 0.016477 | 0.004841 | 0.016477 | -39.574396 | 0.096928 | 0.084653 | 0.104043 | -38.105007 | 0.006479 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.645689936495861, 0.0082248865839479, 0.7639163124352553], [-0.8936665919920472, 4.560123635328617, 0.7663040073732205], [-0.0160846788548392, -0.0197018017818078, 4.708298597676478]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.701007944778428, -0.005161688182685667, 0.7855830505418234], [-0.9174233654246173, 4.610037211194922, 0.7873398628622302], [-0.004324095445493432, -0.006071257191994128, 4.769323362454002]], "pbc": [true, true, true],... | 0.095208 | 0.104043 | [
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mtgn_3481451_Sr1Ga6Cu1 | Sr1 Ga6 Cu1 | Sr1 Ga6 Cu1 | P4/mmm | 123 | -0.000008 | 2026-02-19 04:53:01 | 1,064 | 3.805604 | 3.805264 | 3.848816 | 0.00034 | 0.043552 | 0.043213 | 0.043552 | -25.155126 | 4.829391 | 4.82931 | 3.897549 | -26.34252 | 0.001973 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.389252170606271, 0.0010204951750514, -0.0013331848276077], [0.0001271192451624, 4.389248231639296, -0.0023708037267259], [0.0021718203013298, 0.0054462779663378, 7.936354559550149]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.420146545964879, 0.000636624383261396, -0.0016751735433754096], [-0.0002624071952094353, 4.420387012087986, -0.0008437811252202194], [0.0016022814622265993, 0.008301548492532713, 8.04402058598131]], "pbc": [true, true... | 4.51875 | 4.829391 | [
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mtgn_3630429_Cd1Pd6W1 | Cd1 Pd6 W1 | Cd1 Pd6 W1 | P4/mmm | 123 | -0.000004 | 2026-02-19 07:44:16 | 1,064 | 5.91758 | 5.91779 | 6.967819 | 0.00021 | 1.050029 | 1.050239 | 1.050239 | -46.575672 | 3.639114 | 3.639154 | 3.813948 | -46.485058 | 0.003134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9137365274946343, 0.0055105441049344, -0.0044616068425816], [-0.0054641923245827, 3.9121189042767788, -0.0021656711895534], [0.00931116383826, 0.004806496050689, 7.905064796804098]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9687478749985083, 0.00555899719865402, -0.004649778957032763], [-0.005572818692780796, 3.968997478161257, -0.002368465280583783], [0.00928673862776311, 0.004586559055050761, 8.096723832311108]], "pbc": [true, true, tr... | 3.697405 | 3.813948 | [
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0.083220899... | 6 | 6 | 0.895262 | 1.953887 | 0.892409 | 1.821155 | mattergen | mattergen_base |
mtgn_6219378_ | Co1 Ru1 F6 | Co3 Ru3 F18 | R-3 | 148 | -0.000027 | 2026-02-19 00:17:02 | 1,064 | 1.995153 | 1.888518 | 1.88867 | 0.106635 | 0.000152 | 0.106482 | 0.106635 | -40.716364 | 0.548028 | 0.620645 | 0.676296 | -40.486889 | 0.039839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.372007040051809, -0.0151283790463, 2.3438826341608427], [1.5638262530207374, 4.114317043109792, 2.3401847338870136], [-0.069275338529184, -0.0477750831170808, 5.367156725641878]], "pbc": [true, true, true], "a": 4.960... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.592606800833431, -0.00921987321619022, 2.467517541328678], [1.6475669863753744, 4.285228202978095, 2.466182057050522], [-0.004338678497811554, -0.00010587641688058631, 5.522362983486776]], "pbc": [true, true, true], "... | 0.61499 | 0.676296 | [
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mtgn_5570686_SrPbF6 | Sr1 Pb1 F6 | Sr4 Pb4 F24 | Fm-3m | 225 | -0.000003 | 2026-02-19 08:27:06 | 1,064 | 1.477127 | 1.477093 | 1.477025 | 0.000034 | 0.000068 | 0.000102 | 0.000102 | -37.846513 | 0.001794 | 0.001794 | 0.001794 | -38.460907 | 0.003163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.526701306061099, -0.0026412175065043, 3.2054053341177497], [1.842429466152451, 5.206424816073445, 3.2045491459899433], [-0.0021659365372723, -0.0015331008038373, 6.384659970002455]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.552074327592863, -0.0031418530445314384, 3.221103691709302], [1.8515590853305588, 5.230581144371129, 3.2182929247061214], [-0.0012374659329064631, -0.0032676135107862726, 6.414309432929211]], "pbc": [true, true, true]... | 0.001794 | 0.001794 | [
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-0... | 6 | 6 | -0.028741 | 0.037998 | -0.029051 | 0.035526 | mattergen | space_group |
mtgn_3520795_Cs1Ru1F6 | Cs1 Ru1 F6 | Cs3 Ru3 F18 | R-3m | 166 | -0.000005 | 2026-02-19 07:21:42 | 1,064 | 1.810975 | 1.812493 | 1.809843 | 0.001518 | 0.00265 | 0.001132 | 0.00265 | -38.295987 | 0.005577 | 0.005545 | 0.005553 | -38.610786 | 0.001028 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.333072279043898, -0.0034000657998473, -0.645421434047556], [-0.7227713687289022, 5.289759988689472, -0.6465575267148337], [-0.0055903267677374, -0.0090213680659921, 5.370860667792066]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.366445283591652, -0.0003543440548063416, -0.6450795739942314], [-0.7246161004525643, 5.32123376135417, -0.6492035713711773], [-0.0010127750659937784, -0.006818585441448063, 5.40615524580762]], "pbc": [true, true, true... | 0.005558 | 0.005577 | [
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-0.1... | 6 | 6 | 0.277829 | 0.054662 | 0.27753 | 0.05496 | mattergen | mattergen_base |
mtgn_3602328_Cr1Cd1F6 | Cr1 Cd1 F6 | Cr3 Cd3 F18 | R-3 | 148 | -0.000023 | 2026-02-19 00:30:53 | 1,064 | 1.764941 | 1.750359 | 1.737438 | 0.014582 | 0.012921 | 0.027503 | 0.027503 | -39.739977 | 0.026771 | 0.02928 | 0.033037 | -38.135094 | 0.02595 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.644768661329614, 0.0013084143454684, 2.433017722516383], [1.6779081903961812, 4.319207491808702, 2.435190773618509], [0.0027695566938555, -0.001040485849908, 5.646949540615535]], "pbc": [true, true, true], "a": 5.2434... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.749694140420802, 0.004398628721578226, 2.488981344304777], [1.719062716614544, 4.426663655561757, 2.4903594472911545], [0.06149419365446507, 0.03877496873328704, 5.665327406301312]], "pbc": [true, true, true], "a": 5.... | 0.029696 | 0.033037 | [
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mtgn_6140234_ | Na1 Au1 F6 | Na3 Au3 F18 | R-3 | 148 | -0.000019 | 2026-02-19 01:04:51 | 1,064 | 1.958539 | 1.955959 | 1.969893 | 0.00258 | 0.013934 | 0.011354 | 0.013934 | -27.163056 | 0.00868 | 0.008615 | 0.008884 | -27.386229 | 0.023522 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.621959929271123, -0.0004198094260481, -2.32734131880454], [-2.8985703316831883, 4.290613402513453, -0.0051249063890864], [0.0015111351219078, 0.0084012673183895, 5.760548201955479]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.835432811362082, -0.00022305174590012445, -2.433666061439871], [-3.032360423949403, 4.48253537218033, -0.005586724064723502], [-0.06506296879574995, -0.036702470444663876, 5.891314704351565]], "pbc": [true, true, true... | 0.008726 | 0.008884 | [
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-0.1247328... | 6 | 6 | 0.321125 | 0.91962 | 0.314801 | 0.966357 | mattergen | mattergen_base |
mtgn_6194990_ | V6 Co1 Ge1 | V6 Co1 Ge1 | Pm-3 | 200 | -0.000007 | 2026-02-19 05:21:30 | 1,064 | 6.166523 | 6.166541 | 6.166536 | 0.000018 | 0.000005 | 0.000013 | 0.000018 | -66.972586 | 5.475363 | 5.47542 | 5.475643 | -68.37899 | 0.006034 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.62520166851085, -2.72794641715e-05, 0.0007120004814494], [0.0001290068656789, 4.625218474952935, 0.000667878155415], [-0.0008916251251706, -0.0008021619724453, 4.6251600630262555]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.710961196754114, 2.9639633138243203e-06, 0.0007648994204309767], [0.00016215873548266886, 4.711045204551341, 0.000648585312307678], [-0.0008684793984717846, -0.0008487428759013013, 4.711004358727785]], "pbc": [true, t... | 5.475475 | 5.475643 | [
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0.0402522... | 6 | 6 | 0.759148 | 3.265772 | 0.74349 | 2.883123 | mattergen | mattergen_base |
mtgn_3500569_Tl6Cd1In1 | Tl6 Cd1 In1 | Tl6 Cd1 In1 | Pm-3 | 200 | 0.002591 | 2026-02-19 05:44:48 | 1,064 | 5.436675 | 5.43092 | 5.429685 | 0.005755 | 0.001235 | 0.006989 | 0.006989 | -16.425188 | 6.97338 | 6.972732 | 6.971297 | -17.557556 | 0.000421 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.152857656674985, -0.0029664266881003, 0.0155545008700993], [0.0075321097072903, 6.153022893394038, 0.0177064488890404], [-0.0049911934862139, -0.0064899086934359, 6.153099430328494]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.270482082820203, -0.0019109400817177518, 0.017809817639907098], [0.00878842786004149, 6.272505450408454, 0.02065297639840237], [-0.0031329191068672282, -0.004016352663259468, 6.272526135814225]], "pbc": [true, true, t... | 6.97247 | 6.97338 | [
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-0.... | 6 | 6 | 0.751879 | 1.886208 | 0.857248 | 1.905583 | mattergen | mattergen_base |
mtgn_6082730_ | Cu1 Ru1 F6 | Cu3 Ru3 F18 | R-3 | 148 | -0.000007 | 2026-02-19 06:25:00 | 1,064 | 1.810921 | 1.825019 | 1.480775 | 0.014098 | 0.344245 | 0.330146 | 0.344245 | -37.1717 | 0.826762 | 0.811416 | 1.193396 | -37.831394 | 0.023436 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.422008510330749, -0.0035547499839171, 2.3448406531829153], [1.5966599913958643, 4.128280900545933, 2.344141372868584], [-0.0440583721998718, -0.0275467151382735, 5.435981181827282]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.540490228294365, -0.0013343894084032223, 2.4064461087463966], [1.642158875708693, 4.2307110676271416, 2.4046643125319926], [2.2700744338966747e-05, 0.0012644106170710712, 5.493479275673136]], "pbc": [true, true, true]... | 0.943858 | 1.193396 | [
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-0.... | 6 | 6 | 0.184125 | 0.242579 | 0.176545 | 0.260963 | mattergen | mattergen_base |
mtgn_3402273_Nd1Ga6Pd1 | Nd1 Ga6 Pd1 | Nd1 Ga6 Pd1 | P4/mmm | 123 | -0.000005 | 2026-02-19 08:47:29 | 1,064 | 3.506822 | 3.646587 | 4.591902 | 0.139765 | 0.945315 | 1.085081 | 1.085081 | -34.262212 | 4.946231 | 4.599108 | 3.443976 | -31.949974 | 0.009747 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.319607479830276, -0.0056075424436725, 0.0001577650731668], [0.0037933493475357, 4.334631617919104, 0.0119903473619549], [-0.0136593929391993, 0.005244324521676, 7.95922872405342]], "pbc": [true, true, true], "a": 4.31... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.409892348586632, -0.0048393232335756505, 0.0037585429281099007], [0.004600442480650151, 4.409160489292746, 0.004625646844446215], [-0.0068396927449257865, -0.008250939874505417, 7.949687720174047]], "pbc": [true, true... | 4.329772 | 4.946231 | [
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mtgn_6039165_ | Ir1 Pd1 F6 | Ir3 Pd3 F18 | R-3 | 148 | -0.000026 | 2026-02-19 00:01:43 | 1,064 | 2.313946 | 2.353221 | 2.243438 | 0.039275 | 0.109782 | 0.070508 | 0.109782 | -35.569163 | 2.331061 | 2.273884 | 2.530892 | -36.121719 | 0.021386 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.476586676558014, 0.0021297548686831, 2.303447635965641], [1.6501406502145481, 4.163111608775341, 2.299835844687119], [-0.0402104966181412, -0.0239772655488515, 5.593382974653805]], "pbc": [true, true, true], "a": 5.03... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.595253557001635, 0.002837377408778295, 2.3624687433778426], [1.693696105029093, 4.271228821650405, 2.360306749530674], [-7.022418622180307e-05, 0.005403493395949372, 5.656579667800764]], "pbc": [true, true, true], "a"... | 2.378612 | 2.530892 | [
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-0.083... | 6 | 6 | 0.202395 | 0.302571 | 0.189581 | 0.344846 | mattergen | mattergen_base |
mtgn_3408514_K1Ag1F6 | K1 Ag1 F6 | K3 Ag3 F18 | R-3m | 166 | -0.000017 | 2026-02-19 01:55:19 | 1,064 | 2.330877 | 2.346894 | 2.321178 | 0.016017 | 0.025716 | 0.009699 | 0.025716 | -25.389221 | 0.039856 | 0.040159 | 0.039592 | -25.791569 | 0.00459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.994265245668503, -0.0123031488935018, -0.7582343286776448], [-0.8573923397478718, 4.920885403682749, -0.7417205203261125], [-0.0059211651219914, -0.0174588615666078, 5.047434997994264]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.082306310644607, -0.03676661881790806, -0.7936879199104767], [-0.8962615526118405, 4.999437890026197, -0.7754127481165143], [-0.027746268927928645, -0.04207334089903316, 5.140204332414924]], "pbc": [true, true, true],... | 0.039869 | 0.040159 | [
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mtgn_3594051_Mg1Pd1F6 | Mg1 Pd1 F6 | Mg3 Pd3 F18 | R-3 | 148 | -0.00002 | 2026-02-19 00:40:33 | 1,064 | 2.022259 | 2.038959 | 2.063319 | 0.0167 | 0.02436 | 0.04106 | 0.04106 | -34.526844 | 0.011448 | 0.012359 | 0.013643 | -34.797989 | 0.027536 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.950228503652852, 0.0048501783996198, 0.004260669942629], [2.468070228213773, 3.6049888075884198, 2.324936488974065], [-0.0052858913721627, -0.0544681192143684, 5.357228127123563]], "pbc": [true, true, true], "a": 4.95... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1102239446808335, 0.00580853905403063, 0.005118669652702976], [2.5487619470834737, 3.7220524162994693, 2.3999526750551463], [-0.004665950063456196, 0.0037219612038553837, 5.436280724919882]], "pbc": [true, true, true]... | 0.012483 | 0.013643 | [
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-0.090... | 6 | 6 | 0.173537 | 0.499263 | 0.177392 | 0.560612 | mattergen | mattergen_base |
mtgn_6172428_ | Mg1 Tl1 Cd6 | Mg1 Tl1 Cd6 | P4/mmm | 123 | 0.002583 | 2026-02-19 05:01:23 | 1,064 | 2.563335 | 2.573924 | 4.02487 | 0.010588 | 1.450947 | 1.461535 | 1.461535 | -8.204921 | 5.662798 | 5.667282 | 6.158099 | -9.404897 | 0.001388 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.523770775089709, -0.0017136424791278, 0.0045148709594956], [0.0032950446264824, 4.523236210603462, 0.000813787872263], [-0.0044104208577275, -0.0008520564505646, 8.886419682836902]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.514090454858465, -0.0015635489339488212, 0.00474997714225592], [0.003434325171407109, 4.51376322475026, 0.00100713924716816], [-0.004743549006713121, -0.0006282029169821791, 9.571367018906612]], "pbc": [true, true, tr... | 5.829393 | 6.158099 | [
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-0.0742... | 6 | 6 | 1.259256 | 1.607514 | 1.527018 | 1.564765 | mattergen | mattergen_base |
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