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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_2859432_Ru4Rh2W2 | Ru4 Rh2 W2 | Ru8 Rh4 W4 | Amm2 | 38 | -0.000628 | 2025-12-12 15:47:43 | 1,064 | 5.611513 | 5.985186 | 6.690016 | 0.373673 | 0.704831 | 1.078503 | 1.078503 | -78.661693 | 3.052029 | 4.128819 | 4.433883 | -78.745079 | 0.005757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.328843370441935, 0.0159638904426711, -0.0075712692154136], [-0.0216827117239884, 4.705878131366177, -2.71835481238268], [0.0088205780303982, 0.0149405542540288, 5.409953848783358]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3640430197447495, 0.0159876344315455, -0.007452663158544733], [-0.022307535574877732, 4.787749462124656, -2.77674187443035], [0.009233890083357154, 0.015457239345664037, 5.526599189304956]], "pbc": [true, true, true],... | 3.871577 | 4.433883 | [
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0.0893731830857... | [
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0.104705861172007... | 6 | 6 | 0.645195 | 1.53667 | 0.652245 | 1.531785 | mattergen | mattergen_base |
mtgn_3505838_Mg2Cd1Pd5 | Mg2 Cd1 Pd5 | Mg4 Cd2 Pd10 | Amm2 | 38 | -0.000399 | 2025-12-12 15:32:55 | 1,064 | 3.77483 | 2.452467 | 2.68096 | 1.322363 | 0.228493 | 1.093871 | 1.322363 | -33.968573 | 2.246207 | 4.653579 | 4.148029 | -34.316181 | 0.009747 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.123325058934964, 0.0009369604258544, -9.23998698723e-05], [-0.0018308524388457, 5.455863997716502, -0.8194149213794348], [0.0005259942371335, 0.1509528221468284, 5.515119127496239]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.22741994438441, 0.0011821965500281115, -0.00029459237527278316], [-0.0015326827058306585, 5.515127444543984, -0.9257740909757989], [0.00029858669492891204, 0.05663965628950649, 5.592066640235012]], "pbc": [true, true,... | 3.682605 | 4.653579 | [
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-0.00... | 6 | 6 | 0.441334 | 1.139279 | 0.500928 | 1.164947 | mattergen | mattergen_base |
mtgn_1307414_Ca3Ce1N3F1 | Ca3 Ce1 N3 F1 | Ca3 Ce1 N3 F1 | Pm-3m | 221 | null | 2025-12-12 15:06:57 | 1,064 | 3.064368 | 3.064368 | 3.064368 | 0 | 0 | 0 | 0 | -52.020677 | 0.08031 | 0.080327 | 0.080327 | -52.417603 | 0.000275 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.930236476034553, -0.0028835470098268, 0.0034425230708324], [0.0028525107245708, 4.930274296360083, 0.0028103747363167], [-0.0034285311211257, -0.0029056781948965, 4.930238922974646]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.968674830786539, -0.0029016073909235466, 0.0034483026695703084], [0.0028791215544662343, 4.968695908074467, 0.00287130740550329], [-0.0034762996218129245, -0.002889290699878391, 4.968676279880219]], "pbc": [true, true... | 0.080321 | 0.080327 | [
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0.050... | 6 | 6 | 0.043307 | 0.193244 | 0.042189 | 0.177721 | mattergen | mattergen_base |
mtgn_3349702_Cs2Pd2S2 | Cs2 Pd2 S2 | Cs4 Pd4 S4 | Cmcm | 63 | 0.011838 | 2025-12-12 15:54:10 | 1,064 | 1.348395 | 1.99425 | 2.560946 | 0.645855 | 0.566696 | 1.212551 | 1.212551 | -24.337373 | 2.831514 | 0.098659 | 0.167165 | -24.242374 | 0.018915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.402023955125825, -0.0084412706908102, 0.0093433606523518], [0.0129814167689137, 5.033486165010102, -1.7815343901127731], [-0.0198713096841807, -0.0103268933454157, 7.971424459086446]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.441024360467736, -0.009615808778257559, 0.009456169869498715], [0.011463855994160659, 4.8454507936930025, -1.715242199574508], [-0.01982018253007346, 0.16313551618525712, 8.164061823794835]], "pbc": [true, true, true]... | 1.032446 | 2.831514 | [
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-0.0... | 6 | 6 | 0.64118 | 0.116682 | 0.649747 | 0.116837 | mattergen | mattergen_base |
mtgn_766990_Rb2Na2Au2 | Rb2 Na2 Au2 | Rb2 Na2 Au2 | P4/nmm | 129 | -0.000008 | 2025-12-12 16:16:47 | 1,064 | 3.145711 | 3.142159 | 4.240361 | 0.003551 | 1.098202 | 1.094651 | 1.098202 | -12.24655 | 0.75835 | 0.758396 | 2.210354 | -12.593741 | 0.007207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.805066414298149, -0.0002325054651718, 0.0021883795553881], [-0.0005369577475199, 4.80794689371439, 0.0003544807031531], [-0.0018662142686689, 0.0013287909237922, 8.675538371195383]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.883850703541986, 0.0002187413245219608, 0.0014717299770289206], [-9.021485592936047e-05, 4.884677866279242, -0.00040093394992597975], [-0.00335748680043761, -3.188261270348593e-05, 9.038643430987687]], "pbc": [true, t... | 1.242367 | 2.210354 | [
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-0.054409... | 6 | 6 | 0.811065 | 2.535997 | 0.782752 | 2.619035 | mattergen | mattergen_base |
mtgn_3268958_Mg2Ga1As1N4 | Mg2 Ga1 As1 N4 | Mg4 Ga2 As2 N8 | I-42m | 121 | null | 2025-12-12 15:26:35 | 1,064 | 2.445053 | 2.44059 | 2.400961 | 0.004464 | 0.039628 | 0.044092 | 0.044092 | -47.382834 | 0.013599 | 0.013316 | 0.010704 | -47.620522 | 0.007372 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.115621312112712, -0.0010744765991705, -1.7643869290422103], [-0.7537230839326126, 4.047459075253925, -1.7611361037999587], [0.0214118772368116, 0.0213307849138145, 5.732719526713035]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.174282330495519, -0.0007190008606809506, -1.788781022028088], [-0.7642300701744095, 4.104484685528984, -1.7857848427552514], [-0.016312097759287724, -0.02446509260762811, 5.72329043944462]], "pbc": [true, true, true],... | 0.01254 | 0.013599 | [
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-0.03... | 6 | 6 | 0.14345 | 0.00064 | 0.120364 | -0.006493 | mattergen | mattergen_base |
mtgn_800826_Cs2As2Pd2 | Cs2 As2 Pd2 | Cs4 As4 Pd4 | I4/mmm | 139 | -0.003251 | 2025-12-12 17:05:00 | 1,064 | 2.777363 | 2.782581 | 3.323456 | 0.005218 | 0.540875 | 0.546093 | 0.546093 | -23.847358 | 0.813109 | 0.808799 | 0.50106 | -24.257618 | 0.032976 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.359021635489252, -0.0070627819980475, -1.094592311386614], [-0.2795831313033577, 4.3500342261363985, -1.096720609094164], [-0.0889949521194867, -0.082396776918231, 8.861404492640046]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.435377071121742, -0.0021011655040788515, -1.1151109122010423], [-0.27990754086670383, 4.425173772382885, -1.1192274109133258], [0.035911691364701785, 0.047088589844780725, 9.53098968973777]], "pbc": [true, true, true]... | 0.707656 | 0.813109 | [
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-0.045750... | 6 | 6 | 0.846435 | 0.331648 | 0.775021 | 0.331718 | mattergen | mattergen_base |
mtgn_2857612_Mg2Tl1Cu1Te4 | Mg2 Tl1 Cu1 Te4 | Mg4 Tl2 Cu2 Te8 | I-42m | 121 | 0.006198 | 2025-12-12 16:09:44 | 1,064 | 2.788071 | 2.827765 | 3.140146 | 0.039694 | 0.312381 | 0.352075 | 0.352075 | -25.240181 | 2.49045 | 2.40538 | 1.921567 | -25.761948 | 0.009606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8121399224479715, -8.16568994918e-05, -2.61225363681749], [-1.1741351931401183, 5.691281372227606, -2.6141140130645906], [0.0092799960318206, 0.012725396382352, 7.793412536724147]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.863952622807064, -0.0008521516884851398, -2.63590464532391], [-1.185057519887174, 5.7414163655951125, -2.6371180924022566], [0.017090655039836367, 0.023240726728495135, 7.8811707296292575]], "pbc": [true, true, true],... | 2.272465 | 2.49045 | [
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0.041321891... | 1 | 1 | 0.420882 | 0.148303 | 0.425077 | 0.155774 | mattergen | mattergen_base |
mtgn_3386109_Rb2As2Pb2 | Rb2 As2 Pb2 | Rb4 As4 Pb4 | C2/m | 12 | -0.001759 | 2025-12-12 15:41:06 | 1,064 | 3.507676 | 3.40368 | 3.200054 | 0.103996 | 0.203626 | 0.307622 | 0.307622 | -20.204123 | 0.701989 | 0.52975 | 0.751628 | -20.838657 | 0.043539 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.166211714483709, 0.0015955938545294, -1.3366479098106887], [-2.82876868413957, 7.37397006783881, -1.709327410911051], [-0.1026872154665385, 0.0924653896961645, 6.914247337854387]], "pbc": [true, true, true], "a": 4.37... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1284444189169625, -0.0017971927653787966, -1.317308754491316], [-2.831178726196664, 7.095417509297589, -1.7517277252850327], [0.10641841045791256, 0.2660202747998305, 7.464761313572456]], "pbc": [true, true, true], "a... | 0.661122 | 0.751628 | [
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-0.0084... | 1 | 1 | 0.609644 | 0.674738 | 0.663231 | 0.652541 | mattergen | mattergen_base |
mtgn_3410152_Ba2Cu1H5 | Ba2 Cu1 H5 | Ba2 Cu1 H5 | P1 | 1 | 0.003204 | 2025-12-12 15:54:18 | 1,064 | 2.388127 | 2.337386 | 2.381521 | 0.050741 | 0.044134 | 0.006607 | 0.050741 | -27.342112 | 0.015849 | 0.01322 | 0.015494 | -27.63056 | 0.018311 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.84676557162088, 0.0306310417432564, 0.9362372590279637], [0.3492568711967916, 5.575883343554504, 0.3236627649213408], [-0.0523597692925226, -0.0083859552427555, 4.941760646779699]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.832508851493157, 0.024520526008169292, 0.8977859380885334], [0.3359712831773133, 5.675908950231791, 0.3318478868998769], [-0.09501363478003073, 0.0007794459427203602, 4.958996816859122]], "pbc": [true, true, true], "a... | 0.014854 | 0.015849 | [
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mtgn_1384620_Cs2Na2Hg2 | Cs2 Na2 Hg2 | Cs2 Na2 Hg2 | P-1 | 2 | 0.000448 | 2025-12-12 15:09:55 | 1,064 | 2.23409 | 2.522449 | 2.754566 | 0.288359 | 0.232116 | 0.520476 | 0.520476 | -5.725794 | 2.251857 | 1.944004 | 1.686781 | -6.07757 | 0.012278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.122550989709622, -0.0605845164135593, -0.100759589258699], [-2.6617941567318657, 4.899976117710335, -0.4653248766616925], [-0.0857348408094999, 0.5513330298645021, 12.328529453557485]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.017100855233925, 0.016866853530228376, -0.06339760485988492], [-2.5363172708420314, 4.943849314180297, -0.5316172341699361], [0.016115663464090452, 0.4727355546085147, 12.611592574334272]], "pbc": [true, true, true], ... | 1.96088 | 2.251857 | [
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mtgn_3701255_Sr2Cr1O3 | Sr2 Cr1 O3 | Sr4 Cr2 O6 | Immm | 71 | 0.025088 | 2025-12-12 15:19:10 | 1,064 | 0.77107 | 0.947332 | 1.970302 | 0.176262 | 1.02297 | 1.199233 | 1.199233 | -40.787457 | 2.37391 | 1.46654 | 0.33807 | -40.004902 | 0.014131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.458267914963014, 0.0008233177276186, -0.902973534800957], [-0.2825912572247364, 3.6150572708297055, -1.0812059614788694], [-0.0498608972869244, 0.0727106802694303, 6.881247020560842]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4365474244208203, 0.0005749619753149544, -0.8970932865587078], [-0.30062088279107785, 3.8426592374840367, -1.1488683394757373], [0.002743816050159069, -0.0006546781188860989, 7.036675198556185]], "pbc": [true, true, t... | 1.39284 | 2.37391 | [
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mtgn_3312042_Y4S2N2 | Y4 S2 N2 | Y4 S2 N2 | Pmmn | 59 | 0.004274 | 2025-12-12 14:58:59 | 1,064 | 2.948598 | 2.744795 | 3.693206 | 0.203803 | 0.94841 | 0.744608 | 0.94841 | -65.361462 | 1.90828 | 0.079387 | 3.581685 | -65.315193 | 0.006054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5485707317505786, -0.0003843379188693, -0.0007250249031901], [0.0009413442654135, 5.260320982419616, -0.0008227867640186], [0.0011124058406738, 0.0016866780810818, 7.534931068612723]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5700195164450244, -0.0005125200734606926, -0.0006349520017789363], [0.000763702246905187, 5.319069406327006, -0.0010526260755858714], [0.0013217869457400287, 0.0013858914221536811, 7.5968735739704325]], "pbc": [true, ... | 1.85645 | 3.581685 | [
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0.0984914... | 6 | 6 | 0.393318 | 1.283437 | 0.392374 | 1.403593 | mattergen | mattergen_base |
mtgn_3073250_Co1Ni2Pt3 | Co1 Ni2 Pt3 | Co1 Ni2 Pt3 | P4/mmm | 123 | 0.000271 | 2025-12-12 16:14:28 | 1,064 | 4.102005 | 4.102081 | 4.399726 | 0.000077 | 0.297644 | 0.297721 | 0.297721 | -36.387904 | 5.121362 | 5.120681 | 6.601855 | -37.347614 | 0.003312 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.660078125967136, 0.000720012337281, 0.0001727516769418], [-0.0005646677475842, 2.6599968541950196, -3.84885743245e-05], [-0.0008636783260158, 0.0006462627350596, 10.800370497639912]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.710700689243473, 0.0007022984433419412, 0.00012531614230707998], [-0.0006068420366666396, 2.710688443485181, -3.399977066902762e-05], [-0.0010859149721411396, 0.0006799046450677398, 11.005671342888885]], "pbc": [true,... | 5.614632 | 6.601855 | [
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0.12066331... | 6 | 6 | 2.076674 | 4.987165 | 1.938735 | 5.111104 | mattergen | mattergen_base |
mtgn_3248103_Cu6Pd1Pt1 | Cu6 Pd1 Pt1 | Cu6 Pd1 Pt1 | P-6m2 | 187 | -0.000301 | 2025-12-12 15:40:55 | 1,064 | 4.28178 | 5.690116 | 5.688151 | 1.408336 | 0.001965 | 1.406371 | 1.408336 | -34.515605 | 2.908323 | 3.519094 | 3.518446 | -36.821304 | 0.003562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.266832386669725, -0.0010221634480168, -0.0001055030683529], [0.0015902251203722, 4.47009588093863, -2.5796496680640657], [-9.78895026812e-05, -0.0005696399891895, 5.161359265218612]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.284269452426927, -0.0008276743699987811, -3.8719297977069905e-05], [0.00177638574045961, 4.550118107019645, -2.625834658565231], [-1.429843198181384e-05, -0.0003631378553707621, 5.254141685647306]], "pbc": [true, true... | 3.315287 | 3.519094 | [
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mtgn_1305827_V2Sn2S4 | V2 Sn2 S4 | V1 Sn1 S2 | P-6m2 | 187 | 0.000006 | 2025-12-12 15:40:32 | 1,064 | 4.193892 | 4.194621 | 5.149863 | 0.000729 | 0.955242 | 0.955972 | 0.955972 | -47.8645 | 2.817646 | 2.816584 | 0.850993 | -48.48735 | 0.001535 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2113883738649562, 0.0028065913353128, -0.0007082938404133], [-1.608248600781676, 2.779880636022828, -0.0025780719482293], [0.0064097772912953, 0.0104754155458442, 16.887163550111758]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2383342001632864, 0.002818817563563132, -0.0009270896222388686], [-1.6217525283723262, 2.8030024877300486, -0.0031422261456704632], [0.005363194757908675, 0.0066898349199200294, 17.08292751665952]], "pbc": [true, true... | 2.161741 | 2.817646 | [
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mtgn_1278762_Co2Cl4 | Co2 Cl4 | Co4 Cl8 | C2/m | 12 | 0.000779 | 2025-12-12 15:41:41 | 1,064 | 3.373148 | 1.896946 | 1.753388 | 1.476202 | 0.143558 | 1.61976 | 1.61976 | -23.305086 | 3.566697 | 2.535075 | 0.789158 | -24.875832 | 0.059541 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3871350532478055, 0.0019089100358374, -0.8184658737196268], [-0.7190357291010901, 5.597240812047903, -2.95432868540073], [-0.0957080458826297, -0.0129755787084894, 7.065722253564135]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.530686267135765, 0.0019955032138698854, -0.847723707341466], [-0.8343627102725595, 6.524606654111212, -3.409714026493806], [0.08846793233880156, -0.023530299487796513, 8.095704105025407]], "pbc": [true, true, true], "... | 2.296977 | 3.566697 | [
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mtgn_3044768_Mg2Tl1In1Te4 | Mg2 Tl1 In1 Te4 | Mg4 Tl2 In2 Te8 | I-42m | 121 | 0.008419 | 2025-12-12 16:21:49 | 1,064 | 3.335366 | 3.30092 | 3.162001 | 0.034446 | 0.13892 | 0.173365 | 0.173365 | -24.524778 | 0.059709 | 0.058938 | 0.056989 | -25.097343 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.816854915550171, 0.0083680568163207, -3.334812462572645], [-1.6241028528690407, 6.6226393273403605, -3.332707889302578], [-0.7500290299569317, -0.9598887055039171, 7.117359973813514]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.216656321233064, 0.0002797458022025185, -3.0358244090482907], [-1.4888606957805528, 6.036515099796863, -3.035175122822943], [0.15857015260222565, 0.1996396603185527, 8.206119352635499]], "pbc": [true, true, true], "a"... | 0.058545 | 0.059709 | [
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0.03494... | 1 | 1 | 0.293133 | 0.109408 | 0.347018 | 0.1288 | mattergen | mattergen_base |
mtgn_3155300_Hf6N1 | Hf6 N1 | Hf6 N1 | P-31m | 162 | -0.001802 | 2025-12-13 01:55:13 | 1,064 | 4.440402 | 4.950421 | 4.94856 | 0.510019 | 0.001862 | 0.508158 | 0.510019 | -71.911159 | 3.886923 | 3.385258 | 3.389431 | -71.654587 | 0.002968 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.080780760502447, -0.0010787128040858, 0.0005547281986284], [0.001333221267097, 4.769725431477359, -2.755260724178843], [-0.0002896817117725, 0.0009290791973323, 5.508351684510783]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.127739893818711, -0.0008199410813379492, 0.0005748516986239985], [0.001588186872159489, 4.808579115272506, -2.778019598453857], [-0.0002758488723781484, 0.0008332832785423066, 5.553672729098322]], "pbc": [true, true, ... | 3.55387 | 3.886923 | [
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0.07362234... | 6 | 6 | 0.340795 | 3.85676 | 0.339341 | 3.898942 | mattergen | mattergen_base |
mtgn_742170_Cs3Tl3Sb2 | Cs3 Tl3 Sb2 | Cs6 Tl6 Sb4 | Cm | 8 | 0.000803 | 2025-12-12 21:59:44 | 1,064 | 4.157632 | 3.492676 | 4.284726 | 0.664956 | 0.79205 | 0.127094 | 0.79205 | -19.734522 | 1.784658 | 0.999892 | 1.161755 | -20.169224 | 0.064848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.986445498560844, 0.0034478790557441, 0.0005111543415283], [-2.4963189154674508, 7.150659892271543, 0.7769103983862093], [-0.0048196458042714, 0.3109037108188126, 10.082332345229247]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8929295072358165, 0.0018381705821395927, 0.0016287282257807837], [-2.451513748090069, 7.164547077139693, 0.6274105756607208], [-0.0024850157738134228, 0.071106745372657, 10.333987137117825]], "pbc": [true, true, true]... | 1.315435 | 1.784658 | [
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-... | 1 | 1 | 2.028188 | 1.186857 | 1.991635 | 1.168549 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3351226_Li3As1O3 | Li3 As1 O3 | Li6 As2 O6 | Cm | 8 | 0.005652 | 2025-12-12 22:08:01 | 1,064 | 1.891404 | 1.85742 | 1.911416 | 0.033984 | 0.053996 | 0.020012 | 0.053996 | -37.76635 | 0.003146 | 0.003015 | 0.003348 | -37.615925 | 0.014351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.097157738415272, 0.0355200829705629, -1.7855921306796083], [-1.117280840636256, 3.9016548788733862, -1.8748945645463666], [0.0334052832540021, -0.0061696109970145, 5.1784016020567405]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.154642618222038, 0.04533768483614583, -1.8136122540683477], [-1.1262917166497781, 3.9616377403956458, -1.9093000869730858], [0.0521846053126594, 0.01268955745597869, 5.301961773377779]], "pbc": [true, true, true], "a"... | 0.00317 | 0.003348 | [
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-0.... | 0 | 0 | 0.079698 | 0.352177 | 0.091244 | 0.421684 | mattergen | mattergen_base |
mtgn_3066396_Fe4O4 | Fe4 O4 | Fe2 O2 | Imm2 | 44 | 0.042867 | 2025-12-13 01:12:59 | 1,064 | 4.076031 | 2.998281 | 3.343209 | 1.07775 | 0.344928 | 0.732822 | 1.07775 | -55.042767 | 5.192257 | 4.833269 | 4.998805 | -53.071014 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0701132259093837, -0.0030917155308721, -0.0029304012845107], [-0.0038822627736706, 3.9952020612026113, 0.0070426490015354], [0.0087566793916222, 0.0096761068563946, 5.588105467706369]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.079823947288245, -0.0006921608337229725, -0.003741423855716591], [1.6121433273325008e-05, 4.54143839392037, -4.9360354204539975e-05], [0.00784655695673913, -4.930892968266479e-06, 6.148093454224238]], "pbc": [true, tr... | 5.00811 | 5.192257 | [
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mtgn_3273580_Na2In2S3 | Na2 In2 S3 | Na4 In4 S6 | Cm | 8 | 0.009815 | 2025-12-12 22:54:37 | 1,064 | 2.530273 | 2.755996 | 2.677611 | 0.225723 | 0.078385 | 0.147338 | 0.225723 | -25.351688 | 0.021895 | 0.030207 | 0.026441 | -25.795897 | 0.034002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.955807012359777, -0.0038194357487924, -0.0001805684045276], [-1.970172649225995, 6.85338327149671, -1.558255145591794], [-4.46378704789e-05, 0.2489873334217587, 6.883610698015437]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9879084733113523, -0.004273686093403294, -2.5804799162937614e-05], [-1.9866885819114224, 7.1274505430610775, -1.4792785044838217], [0.00034643208711364934, 0.36408545881455673, 6.995852408673967]], "pbc": [true, true,... | 0.026181 | 0.030207 | [
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-0.031... | 6 | 6 | 0.087404 | 0.101382 | 0.092262 | 0.103493 | mattergen | mattergen_base |
mtgn_1272677_Mg3Cd2Pd1 | Mg3 Cd2 Pd1 | Mg3 Cd2 Pd1 | P4/mmm | 123 | -0.000052 | 2025-12-12 20:55:01 | 1,064 | 6.175406 | 6.188936 | 6.717073 | 0.01353 | 0.528137 | 0.541667 | 0.541667 | -13.135923 | 4.649047 | 4.645969 | 5.77541 | -13.778341 | 0.013592 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2007174760663837, 0.0006957006408952, 0.0006428510511143], [-0.0001970845144286, 3.2000190808855984, -0.000898565254286], [-0.0025117081326185, 0.0032184217587136, 11.005382054921093]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.271234591548713, 0.0004699021726722025, 0.0006215162557515794], [-0.00043994173719739006, 3.2712007939500154, -0.000723758416479891], [-0.002669945490436277, 0.003930285907483831, 11.144353093913859]], "pbc": [true, t... | 5.023475 | 5.77541 | [
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-0.0472... | 6 | 6 | 0.456521 | 0.701312 | 0.372347 | 0.608734 | mattergen | mattergen_base |
mtgn_993100_Cd1In1Ga1Te4 | Cd1 In1 Ga1 Te4 | Cd2 In2 Ga2 Te8 | I-4 | 82 | 0.000256 | 2025-12-12 21:33:32 | 1,064 | 3.254705 | 3.24942 | 3.245403 | 0.005285 | 0.004017 | 0.009302 | 0.009302 | -21.428447 | 0.271668 | 0.281481 | 0.346182 | -21.818151 | 0.009699 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.630495784191634, 0.0001165942930508, -2.5410288112141077], [-1.1481110847494678, 5.510863770496293, -2.5473726502235174], [0.0194530122742764, 0.0305102686580276, 7.553463385588761]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.711628339718827, -0.0007095546874385066, -2.577910788516952], [-1.1654477826768144, 5.588146127020885, -2.584308187677368], [0.013340343780990175, 0.02311660792040945, 7.648939487975371]], "pbc": [true, true, true], "... | 0.299777 | 0.346182 | [
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0.020246... | 1 | 1 | 0.083348 | 0.308819 | 0.109329 | 0.350562 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2888720_Ni1W1F6 | Ni1 W1 F6 | Ni3 W3 F18 | R3 | 146 | null | 2025-12-13 01:42:33 | 1,064 | 0.843536 | 0.856916 | 0.840801 | 0.013381 | 0.016115 | 0.002735 | 0.016115 | -45.431083 | 3.231339 | 3.186017 | 3.255111 | -40.945583 | 0.064638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.955299692719704, 0.0044016277149307, 2.8470053519734857], [1.6566203267798814, 4.574143920788628, 2.8375137486066486], [-0.0003898730367833, 0.0067615729803311, 5.699860666471333]], "pbc": [true, true, true], "a": 5.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.947656596816953, 0.0021793837259605187, 2.8540935112138444], [1.6510706910463189, 4.668590524998662, 2.8454868141195617], [-0.0004095655081564484, 0.00809207693659751, 5.713838430769403]], "pbc": [true, true, true], "... | 3.224156 | 3.255111 | [
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-0.11135... | 0 | 0 | 0.246015 | 0.190827 | 0.244432 | 0.139205 | mattergen | mattergen_base |
mtgn_874649_Be1Nb2Rh3 | Be1 Nb2 Rh3 | Be1 Nb2 Rh3 | P4/mmm | 123 | -0.000643 | 2025-12-12 18:12:03 | 1,064 | 4.09364 | 4.093708 | 5.157651 | 0.000068 | 1.063943 | 1.064011 | 1.064011 | -48.943426 | 2.088227 | 2.088217 | 2.388403 | -48.928326 | 0.004836 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8214788416425516, 0.0005021706670219, -0.0001148782948356], [-0.0005502862632196, 2.821486665946248, 0.0005412361328312], [0.0006324878146016, -0.0030634683783135, 10.314825010251555]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.888535860861886, 0.0005176783276164058, -0.00012234347989394648], [-0.0005597804370296196, 2.8885250328224883, 0.0007205509656229632], [0.000608868908841075, -0.0024564132477729026, 10.323184196952774]], "pbc": [true,... | 2.188282 | 2.388403 | [
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0.0355529024... | 6 | 6 | 0.503758 | 1.594187 | 0.493097 | 1.523588 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_3496418_Ba1Na1H4Pt1 | Ba1 Na1 H4 Pt1 | Ba2 Na2 H8 Pt2 | I-4m2 | 119 | -0.003926 | 2025-12-12 23:51:50 | 1,064 | 2.258073 | 2.315764 | 2.367365 | 0.057692 | 0.051601 | 0.109293 | 0.109293 | -26.063345 | 0.390886 | 0.377975 | 0.367856 | -26.26086 | 0.011911 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.728495322972587, -0.0592073137804725, -2.7326267940269595], [-3.1437020183113655, 4.4645632683784005, 0.0089398747735533], [-0.0467091535207731, 0.0613268021409685, 5.461167451535554]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.813278815708714, 0.030524106205960258, -2.7087610982324297], [-3.1793809296956237, 4.51359607822721, -0.1029557686690863], [0.01650919400240615, -0.030124042178287687, 5.5243078887391315]], "pbc": [true, true, true], ... | 0.378906 | 0.390886 | [
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-0.03162... | 6 | 6 | 0.789682 | 1.154895 | 0.763937 | 1.123796 | mattergen | mattergen_base |
mtgn_2876688_Tl2Hg1C1O3 | Tl2 Hg1 C1 O3 | Tl4 Hg2 C2 O6 | Imm2 | 44 | 0.010132 | 2025-12-13 01:21:56 | 1,064 | 2.54539 | 2.611276 | 2.556739 | 0.065886 | 0.054537 | 0.01135 | 0.065886 | -35.305073 | 0.017581 | 0.019052 | 0.017777 | -35.479183 | 0.020545 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.294352196528939, 0.0289274972329812, -2.0842764373907086], [-3.29293775463834, 4.5252550156818065, -1.0240329835099167], [0.0944312834130175, 0.0440502931042715, 5.65109221539562]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.40293568851119, -0.13643742482809088, -2.268665937768495], [-3.4028414240041247, 4.704866853483742, -0.8602629354211784], [-0.037503533750024666, 0.18902235946107213, 5.81608313616968]], "pbc": [true, true, true], "a"... | 0.018136 | 0.019052 | [
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... | 6 | 6 | 0.205155 | 0.117284 | 0.182896 | 0.132145 | mattergen | mattergen_base |
mtgn_3520119_Ta1H1I6 | Ta1 H1 I6 | Ta1 H1 I6 | P-1 | 2 | 0.006114 | 2025-12-13 05:02:22 | 1,064 | 3.816811 | 3.37461 | 3.6356 | 0.442201 | 0.26099 | 0.181211 | 0.442201 | -26.70849 | 0.507099 | 0.495272 | 0.803485 | -26.737196 | 0.030981 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.970465532603482, -0.1116201222011557, -1.4092744660879586], [-3.7004881871988067, 6.002361573098583, -0.9207053341675663], [0.0540517290454698, -0.0170283510055034, 7.065705307101401]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.272971849205466, -0.03332306941577103, -1.5163671964554328], [-3.783320221262885, 6.158920785632626, -0.9521522818516328], [0.01632348343317333, -0.025839865236750335, 7.407951678506426]], "pbc": [true, true, true], "... | 0.601952 | 0.803485 | [
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0.0928... | 6 | 6 | 0.232001 | -0.013777 | 0.241789 | 0.004955 | mattergen | mattergen_base |
mtgn_3076364_Cd2Pb1O4 | Cd2 Pb1 O4 | Cd4 Pb2 O8 | C2/m | 12 | 0.005902 | 2025-12-12 21:18:43 | 1,064 | 2.992292 | 2.939511 | 2.849151 | 0.052781 | 0.090361 | 0.143142 | 0.143142 | -31.531303 | 0.705346 | 0.515001 | 0.519383 | -31.959229 | 0.009203 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.461635687206609, 0.0008242757959569, 0.0013111379097098], [-1.7322258621272175, 5.193654907970114, -2.4296156729953395], [-0.0012519793604747, 0.0484509980335512, 5.793360874936819]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4785642678385993, 0.0019113760918739165, 0.0013122156248985468], [-1.7390929152066839, 5.288888434852047, -2.4660176473283437], [-0.0012053559941447663, -0.004802965742566208, 5.764285166121785]], "pbc": [true, true, ... | 0.57991 | 0.705346 | [
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mtgn_2924215_Cu2Ni1Pt1O4 | Cu2 Ni1 Pt1 O4 | Cu2 Ni1 Pt1 O4 | P2/m | 10 | 0.026433 | 2025-12-12 23:42:07 | 1,064 | 2.850297 | 2.946954 | 2.75441 | 0.096658 | 0.192545 | 0.095887 | 0.192545 | -42.660572 | 1.611797 | 1.963196 | 1.620855 | -41.97184 | 0.015899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1081086434574394, -0.0022626372233729, 0.0006895424551469], [0.0035013521703588, 5.100255525950909, -1.605220092063807], [-0.0007336242765297, 0.0337326745727414, 5.957343660644236]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.139218218190655, -0.0021882291322515434, 0.0006900381612973536], [0.0037158286607053004, 5.1609071530592185, -1.6629524603206909], [-0.0007873189203000985, -0.01822430508474766, 6.005177655936773]], "pbc": [true, true... | 1.73195 | 1.963196 | [
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mtgn_3439269_Al1Ag1Au4 | Al1 Ag1 Au4 | Al2 Ag2 Au8 | C2/m | 12 | -0.000198 | 2025-12-12 21:01:40 | 1,064 | 3.414937 | 4.412554 | 3.383893 | 0.997617 | 1.028661 | 0.031044 | 1.028661 | -20.415941 | 3.450898 | 2.791637 | 3.405574 | -20.753384 | 0.004334 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0661436477133788, 0.0077728446929333, -0.0138275887224925], [-1.515380885092771, 4.71825273949448, -1.751562038751207], [-0.035329746529293, -0.0757696565522933, 6.991224399570465]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.106769757640418, 0.0010617001253652358, 0.0003920163969414023], [-1.554764406479339, 4.623588853115937, -1.8429879189664766], [-0.0009439735046583823, -0.04951075329264754, 7.384473214682824]], "pbc": [true, true, tru... | 3.216036 | 3.450898 | [
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mtgn_3549445_Ca1Ga1F5 | Ca1 Ga1 F5 | Ca2 Ga2 F10 | Immm | 71 | 0.00216 | 2025-12-13 03:12:17 | 1,064 | 1.465538 | 1.462464 | 1.467242 | 0.003074 | 0.004779 | 0.001705 | 0.004779 | -36.343412 | 0.000648 | 0.00065 | 0.000647 | -36.736031 | 0.002699 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.636479862812941, 0.0035890577829666, 1.3290568774582177], [1.4270387901329205, 5.118505962898797, 1.6958746467627204], [0.0129232457419746, 0.0083720981699122, 5.581734910563707]], "pbc": [true, true, true], "a": 3.87... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6517845790281536, 0.002749035259966087, 1.3333738213330106], [1.4340349582204859, 5.124921209403945, 1.6954063593059139], [0.016919029965605296, 0.0043448315720488375, 5.589071439714555]], "pbc": [true, true, true], "... | 0.000648 | 0.00065 | [
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mtgn_3365697_Tl1Rh2S4 | Tl1 Rh2 S4 | Tl2 Rh4 S8 | C2/m | 12 | 0.000221 | 2025-12-12 22:30:29 | 1,064 | 3.333418 | 3.522457 | 2.583343 | 0.189039 | 0.939113 | 0.750074 | 0.939113 | -36.132098 | 1.680528 | 2.030075 | 2.047502 | -36.538513 | 0.016115 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.48263741291098, 0.0026378131235083, -0.8743429885236095], [-0.2046811669216258, 6.070741573286055, -0.8232943026167734], [-0.0658922826091273, -0.0368105802267679, 7.08342062147822]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4884742756352134, 0.0005171855653498258, -0.8774481594898154], [-0.2198059635916076, 6.09969022495203, -0.8703822058831606], [0.028589955446126983, -0.03281911726573264, 7.485228430780616]], "pbc": [true, true, true],... | 1.919368 | 2.047502 | [
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mtgn_3064832_Mg6Tl1Sn1 | Mg6 Tl1 Sn1 | Mg6 Tl1 Sn1 | P-6m2 | 187 | -0.000352 | 2025-12-12 18:41:28 | 1,064 | 1.698611 | 5.532777 | 5.533881 | 3.834166 | 0.001104 | 3.83527 | 3.83527 | -15.427331 | 11.397608 | 5.681595 | 5.667957 | -16.37528 | 0.007504 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.122448712585668, -0.0043191326092833, 0.0046382826449335], [0.0074933812420291, 5.5045827260823055, -3.1645142478553145], [-0.0101505349313756, -0.0087264847629446, 6.349807844535928]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.194185211860975, -0.0038097095427916255, 0.00568928775463658], [0.0075549800859209875, 5.545881928603781, -3.1902143845056785], [-0.009034120933244011, -0.01027175491593044, 6.398805511826407]], "pbc": [true, true, tr... | 7.582387 | 11.397608 | [
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mtgn_3270845_Li3Ge2Rh2 | Li3 Ge2 Rh2 | Li9 Ge6 Rh6 | R-3m | 166 | -0.000006 | 2025-12-12 22:42:35 | 1,064 | 5.264786 | 4.889961 | 5.107972 | 0.374825 | 0.218011 | 0.156814 | 0.374825 | -33.236143 | 3.47866 | 3.073828 | 2.4006 | -33.476166 | 0.009649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1436676476171, 0.0010292706583877, -0.0042165728199731], [-2.073595387415372, 3.3486226095885208, -1.2634781014120462], [0.0060258955306102, -0.022311928348136, 6.753165149443037]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.222571247120087, 0.0004449522147114723, -0.004240468473500987], [-2.1135857814936903, 3.4218211262188496, -1.2854517646531443], [0.006253421631211357, -0.010719338922697776, 6.9021722643671595]], "pbc": [true, true, t... | 2.984363 | 3.47866 | [
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mtgn_796905_Cs1Tl1Zn1F4 | Cs1 Tl1 Zn1 F4 | Cs2 Tl2 Zn2 F8 | I4mm | 107 | 0.00101 | 2025-12-13 02:24:01 | 1,064 | 1.730695 | 1.730579 | 1.720495 | 0.000116 | 0.010084 | 0.0102 | 0.0102 | -27.63362 | 0.002225 | 0.002225 | 0.002121 | -28.105518 | 0.007893 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.097235953313391, -0.0001225405936383, -1.1249054579861557], [-0.309005506580701, 4.0844863040724215, -1.1209844743619972], [-0.0123851864009489, -0.0207978092364309, 7.968709866852705]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.114741395081246, 0.00028608821052128355, -1.1307126729100843], [-0.3101610442163855, 4.103699011951084, -1.1276576350395542], [-0.007898039354498199, -0.017744280580046776, 8.026395450184562]], "pbc": [true, true, tru... | 0.00219 | 0.002225 | [
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... | 6 | 6 | -0.009962 | 0.003268 | -0.025641 | 0.004204 | mattergen | mattergen_base |
mtgn_3150185_Ti2Cl6 | Ti2 Cl6 | Ti6 Cl18 | R32 | 155 | 0.000019 | 2025-12-12 21:38:13 | 1,064 | 4.571363 | 2.11216 | 2.310999 | 2.459203 | 0.198839 | 2.260364 | 2.459203 | -39.196085 | 2.830381 | 0.053097 | 0.476569 | -39.772465 | 0.049767 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4684814047631525, -0.0013271400115064, -1.5157867720384859], [-2.6760528805547894, 5.5546527604679525, -2.5999339906839425], [-0.1092903287674107, 0.0086518429257673, 6.69333257728946]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.60986644645582, -0.003520018983386177, -1.5543744988441337], [-2.7983069915722503, 6.018188944964197, -2.848559939312458], [-0.011128434623223276, 0.009223973336957346, 7.2273220476852345]], "pbc": [true, true, true],... | 1.120016 | 2.830381 | [
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mtgn_1356346_Li2Sb2Rh4 | Li2 Sb2 Rh4 | Li1 Sb1 Rh2 | P4/mmm | 123 | 0.011733 | 2025-12-13 02:30:12 | 1,064 | 4.215697 | 4.99641 | 4.410557 | 0.780712 | 0.585853 | 0.194859 | 0.780712 | -44.678117 | 2.73708 | 1.173333 | 2.19461 | -45.473221 | 0.000192 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.218021003593442, 0.0011683964171786, -1.1042285631634723], [-2.5781138012830533, 4.16297350869062, -2.114709205387011], [-0.0611360936865955, -0.0014099800246792, 5.333496369864849]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3056442568555, 0.0003623725490998664, -1.0544967778662857], [-2.655375199053369, 4.1798741506886925, -2.176943063148014], [0.0047289476359997, -0.0006583236505161999, 5.409409486225911]], "pbc": [true, true, true], "a... | 2.035007 | 2.73708 | [
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0.05346817469053189... | 6 | 6 | 0.523332 | 0.386491 | 0.486432 | 0.394701 | mattergen | mattergen_base |
mtgn_1279498_Mg1Sc3Rh4 | Mg1 Sc3 Rh4 | Mg3 Sc9 Rh12 | R-3m | 166 | 0.000493 | 2025-12-13 01:44:41 | 1,064 | 4.850082 | 4.990495 | 4.266812 | 0.140413 | 0.723683 | 0.58327 | 0.723683 | -56.472452 | 3.812688 | 3.760258 | 3.855021 | -57.472778 | 0.002481 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.267607117817167, 0.0026378902348344, 1.2803702568538542], [1.940377759670488, 3.8016498423168006, 1.279462873182652], [-0.0094391101753312, -0.0036883493693172, 7.709748570162133]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.336146407120758, 0.0011408784947414593, 1.3077194382985335], [1.9701776505332587, 3.863000427634779, 1.3067655156291442], [-0.0021204409585996852, 0.0007695613733959458, 7.849537529450556]], "pbc": [true, true, true],... | 3.809322 | 3.855021 | [
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0.00130451772... | 6 | 6 | 0.424654 | 0.591989 | 0.296998 | 0.45779 | mattergen | mattergen_base |
mtgn_3632771_Li1In1Si1S4 | Li1 In1 Si1 S4 | Li2 In2 Si2 S8 | I-4 | 82 | 0.001423 | 2025-12-13 01:55:33 | 1,064 | 2.420759 | 2.416086 | 2.404949 | 0.004672 | 0.011138 | 0.01581 | 0.01581 | -32.109442 | 0.008489 | 0.008568 | 0.008794 | -32.384727 | 0.013686 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.120301158557473, 6.67491881688e-05, -2.6965217612634835], [-1.415185368808705, 4.921954694918197, -2.6912880816697093], [0.051518121973328, 0.0642728396743864, 6.310040420230594]], "pbc": [true, true, true], "a": 5.78... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.129220386671497, -0.0012867227534906294, -2.701465854426092], [-1.4185329289864639, 4.929337836580139, -2.695427262131445], [0.12121080009259247, 0.15767329846199155, 6.453772737804375]], "pbc": [true, true, true], "a... | 0.008617 | 0.008794 | [
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-0... | 6 | 6 | 0.024285 | 0.015321 | 0.029709 | 0.025822 | mattergen | mattergen_base |
mtgn_602549_Li1Co2S4 | Li1 Co2 S4 | Li2 Co4 S8 | C2/m | 12 | 0.002558 | 2025-12-13 02:47:04 | 1,064 | 4.141028 | 4.052129 | 3.310876 | 0.0889 | 0.741253 | 0.830152 | 0.830152 | -36.276078 | 1.485839 | 1.720478 | 2.147906 | -36.634266 | 0.021955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.267237960071497, -0.0015195464712037, -0.8478846203187085], [-0.6357799489957768, 5.257353682152297, -2.459537439364437], [-0.1350622102827057, -0.3529514628382504, 6.187704049263691]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.273385622325934, -0.0017056327243365084, -0.849882294852239], [-0.639631982527363, 5.250512071751817, -2.474397125989787], [-0.0406767086202094, -0.1812120770526315, 6.566371816635161]], "pbc": [true, true, true], "a"... | 1.784741 | 2.147906 | [
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0.06958005... | 6 | 6 | 0.974147 | 0.218394 | 0.929448 | 0.227422 | mattergen | mattergen_base |
mtgn_1316263_Cu1Ge1F6 | Cu1 Ge1 F6 | Cu1 Ge1 F6 | P-1 | 2 | 0.00435 | 2025-12-12 19:52:45 | 1,064 | 1.481885 | 1.431232 | 1.646117 | 0.050653 | 0.214885 | 0.164232 | 0.214885 | -34.739033 | 0.16668 | 0.090691 | 0.036055 | -36.078751 | 0.020387 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.848933074498616, -0.0581919517464411, 0.9152084383330137], [0.5308652395517766, 4.290554703482118, 2.3177892670602733], [0.1108298519895394, 0.0276571029431257, 4.92428747678115]], "pbc": [true, true, true], "a": 4.93... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.849807342389973, -0.02862189137596083, 0.9083229641154343], [0.5507760752568707, 4.29949597483578, 2.3350387832900794], [0.07340729539521533, -0.036454327374429614, 5.08823170226987]], "pbc": [true, true, true], "a": ... | 0.097808 | 0.16668 | [
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-0.16... | 6 | 6 | 0.044676 | 0.181094 | 0.058935 | 0.220107 | mattergen | mattergen_base |
mtgn_719396_Cs3Rb1P3 | Cs3 Rb1 P3 | Cs6 Rb2 P6 | Cm | 8 | -0.000413 | 2025-12-13 01:01:46 | 1,064 | 2.681376 | 2.684903 | 2.614279 | 0.003526 | 0.070623 | 0.067097 | 0.070623 | -22.037217 | 0.387916 | 0.602331 | 0.544662 | -22.055374 | 0.01461 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.50167839926422, 0.0236309427252116, -1.991509730283902], [-1.9278879869116483, 6.458266043093351, 0.6202395141294209], [-0.0259789319928676, 0.0315648879230136, 6.767630321490116]], "pbc": [true, true, true], "a": 6.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.5576604670178265, 0.13567730086298233, -1.888780295939814], [-1.8872339001693537, 6.533274619442478, 0.41023823388496383], [0.095070135390023, -0.15598915179645798, 6.808229951348624]], "pbc": [true, true, true], "a":... | 0.511637 | 0.602331 | [
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-0... | 6 | 6 | 0.311933 | 0.266153 | 0.30436 | 0.261033 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_2850542_Li3Al2Zn2 | Li3 Al2 Zn2 | Li9 Al6 Zn6 | R-3m | 166 | -0.000006 | 2025-12-12 22:41:39 | 1,064 | 5.937365 | 6.30606 | 6.13586 | 0.368695 | 0.170201 | 0.198494 | 0.368695 | -16.769787 | 3.336766 | 2.757118 | 2.536686 | -17.16272 | 0.008499 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.378074876181954, -0.0106415021087578, 0.0046868137056816], [-2.178901994227681, 3.5135995467250876, -1.369853602762749], [-0.0087593519039505, -0.1328667217573752, 6.642114763883051]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3965493978891885, -0.011052840112258731, 0.004944099919552004], [-2.188345022643315, 3.582874827831294, -1.3677621536294127], [-0.008422645771534079, -0.06315510514597208, 6.819163969918708]], "pbc": [true, true, true... | 2.876857 | 3.336766 | [
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0.02312050... | 6 | 6 | 0.110163 | 0.723165 | 0.097328 | 0.678512 | mattergen | mattergen_base |
mtgn_3589952_Cu3Te1As1S3 | Cu3 Te1 As1 S3 | Cu6 Te2 As2 S6 | Cm | 8 | 0.006064 | 2025-12-12 19:33:42 | 1,064 | 2.951435 | 2.994327 | 3.053145 | 0.042892 | 0.058818 | 0.10171 | 0.10171 | -32.42442 | 1.511214 | 1.506849 | 1.48573 | -33.641384 | 0.022035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.948160548191293, 0.0097144413044132, -2.2716708920587037], [-0.9906616072536111, 4.84815781704903, -2.267743223451906], [-0.0043386993110355, -0.0071310429546988, 6.681804177072736]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.916779296064848, 0.04376523071519825, -2.3524738290725984], [-0.9516616710819353, 4.8256038110827335, -2.3499665811991903], [-0.01725274427616439, -0.025030972532566274, 6.892879393494403]], "pbc": [true, true, true],... | 1.501265 | 1.511214 | [
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0.0141325... | 6 | 6 | 0.177699 | 0.193065 | 0.169944 | 0.195186 | mattergen | mattergen_base |
mtgn_3517688_Li1P1Pt5 | Li1 P1 Pt5 | Li1 P1 Pt5 | P4/mmm | 123 | -0.00387 | 2025-12-13 03:35:34 | 1,064 | 5.895674 | 5.902605 | 5.093528 | 0.006931 | 0.809077 | 0.802146 | 0.809077 | -40.764408 | 3.55291 | 3.552991 | 4.447036 | -40.679653 | 0.001104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.848004039522704, -0.0003749851944169, -0.0013257803641818], [0.0001768894554404, 3.8482890415969027, 0.0007836262333062], [0.0027302909984852, -0.0012798244980881, 6.8589472479408125]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9210789266019455, -0.00028370910874433335, -0.00114840493666216], [0.0002786879849686746, 3.920837926030041, 0.000866697167501413], [0.00311047984690072, -0.001162113273248073, 6.890732169311094]], "pbc": [true, true,... | 3.850979 | 4.447036 | [
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0.0820447... | 6 | 6 | 2.082658 | 3.984364 | 2.0263 | 3.94194 | mattergen | mattergen_base |
mtgn_3342156_Be2Nb2H3 | Be2 Nb2 H3 | Be2 Nb2 H3 | P1 | 1 | 0.00271 | 2025-12-12 23:54:05 | 1,064 | 2.841875 | 3.907336 | 2.554153 | 1.065461 | 1.353183 | 0.287722 | 1.353183 | -39.427145 | 4.078205 | 3.783447 | 3.190392 | -39.263523 | 0.03391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2471600602517556, -0.0013830740131216, -1.185880577648408], [0.0222085824329922, 3.466019947034419, 0.0539850582688421], [-0.0214099585713115, 0.0401924062813352, 5.026053377434821]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2810105425205967, -0.0019255082709077748, -1.1919727725038887], [0.018207345823624013, 3.5525443716767198, 0.044144469757957404], [-0.015108247654869808, 0.0260751834076928, 5.069704738251755]], "pbc": [true, true, tr... | 3.684015 | 4.078205 | [
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-0.0841856609... | 6 | 6 | 0.409271 | 2.074991 | 0.412951 | 2.175686 | mattergen | mattergen_base |
mtgn_795493_Ni3Bi2Te2 | Ni3 Bi2 Te2 | Ni6 Bi4 Te4 | C2/m | 12 | -0.000019 | 2025-12-12 22:03:11 | 1,064 | 4.39647 | 5.162646 | 3.932275 | 0.766176 | 1.230371 | 0.464195 | 1.230371 | -31.367227 | 5.092676 | 4.185954 | 4.597465 | -32.37571 | 0.009518 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8844201364699944, 0.0041438486869351, 1.239701398675027], [1.1841074080038587, 5.599040088668666, 3.00488291860358], [0.0289715015247968, -0.0509469216175434, 6.609787978009052]], "pbc": [true, true, true], "a": 4.077... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8862537450198578, -0.00029342875088536906, 1.2416177642214943], [1.0977058227274383, 5.6465316922377715, 3.261437389717744], [-0.0456166790097734, 0.13623549290937093, 6.85344313760296]], "pbc": [true, true, true], "a... | 4.625365 | 5.092676 | [
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0.11... | 6 | 6 | 0.879994 | 0.200519 | 0.863591 | 0.191734 | mattergen | mattergen_base |
mtgn_3392720_Ge1I6 | Ge1 I6 | Ge1 I6 | P1 | 1 | 0.00522 | 2025-12-12 22:37:47 | 1,064 | 2.87678 | 2.723755 | 2.526155 | 0.153026 | 0.1976 | 0.350625 | 0.350625 | -14.863488 | 0.074597 | 0.075099 | 0.075233 | -14.916318 | 0.087274 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.413385673918127, 0.2771892579732554, 0.312108374494887], [1.8250735711440214, 6.571895879368237, 1.04385850045569], [0.0731150519072252, -0.2010398860194929, 7.324594436922279]], "pbc": [true, true, true], "a": 7.4251... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.226983662367482, -0.08866881445418667, 0.6270119754949953], [1.7131538987169417, 7.335373851321177, 1.266109393391197], [0.3448602634075737, -0.23925051511039783, 8.444034661878515]], "pbc": [true, true, true], "a": 8... | 0.074976 | 0.075233 | [
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0.0806123... | 1 | 1 | 0.1394 | -0.022239 | 0.178536 | -0.002818 | mattergen | mattergen_base |
mtgn_3305102_Ba1Li1P1O4 | Ba1 Li1 P1 O4 | Ba2 Li2 P2 O8 | I-4 | 82 | 0.0018 | 2025-12-13 00:34:37 | 1,064 | 1.708684 | 1.712542 | 1.715226 | 0.003858 | 0.002684 | 0.006542 | 0.006542 | -47.858419 | 0.001141 | 0.001168 | 0.001195 | -47.817059 | 0.005421 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.647417551695259, -0.0128865109710763, -2.754207691498406], [-1.6231432539432369, 4.351714150094184, -2.758106421834993], [-0.0641233990273555, -0.090092821032773, 5.185966944236926]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.662161193859916, -0.01215152939650956, -2.763990482809789], [-1.6279950410547015, 4.366594109579652, -2.768632515054032], [-0.0550706859588464, -0.0779417806363731, 5.219977273669063]], "pbc": [true, true, true], "a":... | 0.001168 | 0.001195 | [
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-0... | 8 | 8 | -0.002775 | 0.005638 | -0.000044 | 0.006703 | mattergen | mattergen_base |
mtgn_612066_Cs1Ge2O3 | Cs1 Ge2 O3 | Cs3 Ge6 O9 | R3m | 160 | 0.024626 | 2025-12-12 20:39:42 | 1,064 | 2.044039 | 2.060678 | 1.991657 | 0.016639 | 0.069021 | 0.052382 | 0.069021 | -32.787247 | 0.009736 | 0.009657 | 0.009841 | -33.051369 | 0.025486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.110309674823478, 0.1196671151730971, 2.2517378406581217], [1.5136288498632242, 4.895526490086123, 2.2511954184277343], [0.1605678776674854, 0.1311841132616636, 5.6106058642533165]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.932130978436783, -0.014280154747312982, 1.9775144710202965], [1.3382191521561402, 4.748768391808695, 1.9730947317617675], [-0.014976620008355205, -0.006448048810509831, 5.3138661263963085]], "pbc": [true, true, true],... | 0.009745 | 0.009841 | [
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mtgn_873392_Nb7 | Nb7 | Nb3 | R-3m | 166 | 0.000012 | 2025-12-13 05:16:30 | 1,064 | 5.57541 | 5.574088 | 5.041197 | 0.001322 | 0.532891 | 0.534213 | 0.534213 | -71.392607 | 0.724978 | 0.721634 | 1.397664 | -70.723717 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2340125377951483, -0.0460305725820164, -0.3976237966082243], [-0.1130078926713933, 3.2322519526791504, -0.3984522224115761], [0.205350392346984, 0.2125734393537284, 11.619791701674025]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2850195941123728, 0.0007822100628708757, -0.46405489515321696], [-0.06727897954729696, 3.2844069641067124, -0.4651470872336732], [-0.002060908612533403, -6.434944920309786e-05, 11.851265956416462]], "pbc": [true, true... | 0.948092 | 1.397664 | [
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mtgn_752160_K1Ga6 | K1 Ga6 | K2 Ga12 | Cmmm | 65 | 0.002876 | 2025-12-13 04:33:56 | 1,064 | 2.746514 | 4.306748 | 5.946585 | 1.560234 | 1.639836 | 3.200071 | 3.200071 | -19.089301 | 4.534803 | 6.557917 | 2.187045 | -19.848484 | 0.006821 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.525434963740022, 0.0003713702523841, -1.528732082678811], [-0.0001877930544893, 4.236006218378699, -8.50153931353e-05], [0.1052189631980201, 0.0001530346075113, 7.848086790281485]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431586790262762, 0.0002477994697364365, -1.4895621090306508], [-0.0003386774015931487, 4.53282705047564, -0.00020208709370020855], [0.10670795311383022, -8.933707108304268e-05, 7.658498209227614]], "pbc": [true, true,... | 4.426589 | 6.557917 | [
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mtgn_742293_Na1Ta2Te4 | Na1 Ta2 Te4 | Na2 Ta4 Te8 | C2/m | 12 | 0.000514 | 2025-12-12 21:21:49 | 1,064 | 4.83292 | 3.715929 | 3.592277 | 1.116991 | 0.123652 | 1.240643 | 1.240643 | -40.941631 | 2.743797 | 0.750687 | 0.670341 | -40.861271 | 0.024972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.428598036032663, -0.0025547954228615, -0.7236424731686124], [-0.6179604755756651, 5.910673242119126, -2.93310618507101], [0.1123048713032065, -0.05113102921975, 9.037537873738684]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6016984507087817, -0.0019344988596105722, -0.7613957689877888], [-0.6250437215439711, 5.904720399256235, -2.977028012146065], [0.059788109816663874, -0.024718413399359717, 9.233834838362867]], "pbc": [true, true, true... | 1.388275 | 2.743797 | [
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0.11140648... | 6 | 6 | 1.500085 | 1.666997 | 1.423552 | 1.76814 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_871559_Mn2O4 | Mn2 O4 | Mn2 O4 | P6_3mc | 186 | 0.00198 | 2025-12-12 19:54:25 | 1,064 | 1.58413 | 1.760837 | 2.440164 | 0.176706 | 0.679327 | 0.856034 | 0.856034 | -45.113217 | 4.133373 | 3.814295 | 0.228694 | -42.729122 | 0.044212 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7625600510991104, -0.0333478809578207, 0.0020899724900925], [-1.4077788238201736, 2.4380194188639654, 0.0020805656026751], [-0.0112487591684977, -0.0189849164204954, 9.199245563991026]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.926227490274672, -0.0015818342237906655, 0.0035450709175338492], [-1.4620501380793087, 2.535137501929775, 0.003497095252676798], [-0.007559966702246412, -0.012734453118617612, 9.994842997434727]], "pbc": [true, true, ... | 2.725454 | 4.133373 | [
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mtgn_3169150_Be1Co4P2 | Be1 Co4 P2 | Be3 Co12 P6 | R-3m | 166 | 0.002996 | 2025-12-13 00:28:11 | 1,064 | 5.494406 | 5.631436 | 6.106644 | 0.13703 | 0.475208 | 0.612239 | 0.612239 | -46.366937 | 2.778362 | 2.884957 | 2.292511 | -46.501053 | 0.003685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.519103299935526, 0.0099636202480959, 1.0426035014187187], [1.5975951370924197, 3.135240683337891, 1.043708985133544], [0.0273998758974154, 0.0146768827675498, 6.353241083961197]], "pbc": [true, true, true], "a": 3.670... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.549584819604601, 0.008963299570584454, 1.0530889710127296], [1.6104603813896228, 3.1632118599186336, 1.054213255033425], [0.02103208860521603, 0.010750861786306675, 6.439440028535068]], "pbc": [true, true, true], "a":... | 2.651943 | 2.884957 | [
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0.0806502013... | 6 | 6 | 0.442726 | 0.508793 | 0.491551 | 0.504381 | mattergen | mattergen_base |
mtgn_1032818_Cu2Hg1Ge1Te4 | Cu2 Hg1 Ge1 Te4 | Cu2 Hg1 Ge1 Te4 | P-42m | 111 | 0.000456 | 2025-12-12 23:48:07 | 1,064 | 3.233856 | 3.234816 | 3.149641 | 0.00096 | 0.085175 | 0.084215 | 0.085175 | -25.425286 | 1.337768 | 1.335903 | 0.776041 | -26.568371 | 0.01037 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.162158194728747, -0.001974161028303, 0.0013744152312593], [0.0027530551179293, 6.162052487721852, 0.0028761885836087], [-0.0006783766118414, -0.000133854727155, 6.03476248106623]], "pbc": [true, true, true], "a": 6.16... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.293956451791088, -0.0038426045583473257, 0.0015959679981669462], [0.0009866767364662729, 6.2937963168971995, -3.61944415443513e-05], [-0.00045638442314888404, -0.002958516742174918, 5.998900481783417]], "pbc": [true, ... | 1.149904 | 1.337768 | [
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0.053219... | 1 | 1 | 0.308782 | 0.396419 | 0.317636 | 0.419477 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3661381_Li1P1Pd5 | Li1 P1 Pd5 | Li1 P1 Pd5 | P4/mmm | 123 | 0.00191 | 2025-12-13 03:13:06 | 1,064 | 5.498179 | 5.497904 | 5.490192 | 0.000275 | 0.007712 | 0.007987 | 0.007987 | -36.382177 | 2.076578 | 2.076764 | 3.954543 | -36.260323 | 0.00273 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8694875947843475, 0.0010613404731212, -0.0018459567272417], [-0.0008395426997428, 3.8693871400121034, -0.0004103077327994], [0.002320259404956, -0.0003575095512911, 6.7350268369869575]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.939009304497913, 0.0009449633410512941, -0.0018057365575598295], [-0.0009897997235879179, 3.938505248770606, -4.73837425495915e-05], [0.00246991663786196, 0.00027787983358675813, 6.81458334857151]], "pbc": [true, true... | 2.702628 | 3.954543 | [
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0.00604162... | 6 | 6 | 0.288616 | 0.868512 | 0.304497 | 0.843567 | mattergen | mattergen_base |
mtgn_3274784_Ag2Te2H2 | Ag2 Te2 H2 | Ag2 Te2 H2 | P-1 | 2 | 0.000574 | 2025-12-12 20:35:09 | 1,064 | 0.914277 | 2.030488 | 2.700693 | 1.116211 | 0.670205 | 1.786416 | 1.786416 | -18.374152 | 5.055908 | 0.398599 | 0.405637 | -18.860054 | 0.047326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1704385827836536, 0.0449568589301316, -0.0829308223909403], [-1.5240398627399925, 4.226136966071579, -0.927166281108459], [-0.0708585204352441, -0.3132604765225219, 9.385453320297543]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1594387561854753, -0.005033109042157762, -0.05444654538705069], [-1.5895247152774703, 4.439072491220735, -0.9447368854378235], [0.029127470055261055, -0.14255033201757758, 10.154629464320129]], "pbc": [true, true, tru... | 1.953381 | 5.055908 | [
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0.043... | 6 | 6 | 0.315493 | 0.374066 | 0.38789 | 0.479799 | mattergen | mattergen_base |
mtgn_777789_Ca4Sb1P1I2 | Ca4 Sb1 P1 I2 | Ca4 Sb1 P1 I2 | P2/m | 10 | 0.002631 | 2025-12-12 21:49:42 | 1,064 | 2.961769 | 2.867184 | 2.761501 | 0.094584 | 0.105683 | 0.200267 | 0.200267 | -30.792937 | 0.211124 | 0.040562 | 0.028101 | -31.095911 | 0.006785 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.429315886147804, 0.000576278941494, -0.0007673375657354], [-0.0017239775943411, 7.285263476402995, -2.5103737126483936], [-0.0003033965987174, -0.0362990523118958, 7.814824753745518]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4669683834338665, 0.0007398617677071707, -0.0004592986504129148], [-0.0016617839119167283, 7.3943400231354195, -2.5411376903655727], [0.00025229301798579065, -0.04425096918698773, 7.88905484448442]], "pbc": [true, tru... | 0.093262 | 0.211124 | [
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0.065101... | 6 | 6 | 0.205694 | 0.669783 | 0.194205 | 0.740734 | mattergen | mattergen_base |
mtgn_2936095_Li1Pd1F6 | Li1 Pd1 F6 | Li4 Pd4 F24 | Fm-3m | 225 | 0.001556 | 2025-12-13 03:01:18 | 1,064 | 1.927085 | 1.927065 | 1.92744 | 0.00002 | 0.000375 | 0.000355 | 0.000375 | -30.448963 | 0.106093 | 0.105731 | 0.106411 | -30.720621 | 0.003309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7463645563658625, -0.0054212029225048, 2.749986281546725], [1.5822700794514466, 4.474866773519678, 2.7493344101786263], [-0.0078409857666971, -0.0044978068731064, 5.486202350029265]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.826624755544556, -0.006012971658128647, 2.795563205549488], [1.60897136614744, 4.55045288790195, 2.7941810907289484], [-0.007906948370302617, -0.005408308927391242, 5.577012639865796]], "pbc": [true, true, true], "a":... | 0.106078 | 0.106411 | [
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-0.13... | 6 | 6 | 0.26018 | 1.030912 | 0.263331 | 1.018317 | mattergen | mattergen_base |
mtgn_3666794_Cs1Mo1W1N4 | Cs1 Mo1 W1 N4 | Cs4 Mo4 W4 N16 | F-43m | 216 | null | 2025-12-13 05:26:39 | 1,064 | 3.029808 | 3.027263 | 3.036682 | 0.002545 | 0.009419 | 0.006874 | 0.009419 | -60.911167 | 0.423954 | 0.424641 | 0.421826 | -60.982559 | 0.002236 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.310594102579842, 0.001727978253719, -3.0632851397220415], [-1.7731880032423768, 5.001289414202084, -3.0706701443341164], [-0.0035181730255651, 0.0031519298550857, 6.133676859947007]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.30996058376816, 0.0009206567455420304, -3.0641973492189143], [-1.7748456921834643, 5.001015403028894, -3.0735072617445507], [-0.0024396735535056626, 0.0023250409944675352, 6.1373728539682615]], "pbc": [true, true, tru... | 0.423474 | 0.424641 | [
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0.080... | 6 | 6 | 0.075363 | 0.77902 | 0.07393 | 0.78147 | mattergen | mattergen_base |
mtgn_2883447_As1P1O3F2 | As1 P1 O3 F2 | As1 P1 O3 F2 | P1 | 1 | null | 2025-12-13 01:52:01 | 1,064 | 1.630307 | 1.775304 | 1.795162 | 0.144997 | 0.019857 | 0.164854 | 0.164854 | -42.468261 | 0.001257 | 0.002169 | 0.002284 | -42.600906 | 0.030719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.844329210297638, 0.0120994706621026, 0.0367011256778494], [-1.7408974955740422, 4.220000894234077, -0.6823111103509598], [0.0615445418440414, 0.0728843400664094, 5.166221361596218]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.142344470384859, 0.09423406091951285, -0.011254965827186736], [-1.768030744011674, 4.257268174305475, -0.659936957900532], [0.011414919498072306, 0.08418795666619315, 5.188345454648345]], "pbc": [true, true, true], "a... | 0.001903 | 0.002284 | [
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mtgn_3279079_Cs3Tl3Bi2 | Cs3 Tl3 Bi2 | Cs3 Tl3 Bi2 | Pm | 6 | -0.000712 | 2025-12-12 21:55:16 | 1,064 | 5.394803 | 3.881117 | 3.933978 | 1.513686 | 0.052861 | 1.460825 | 1.513686 | -19.304869 | 2.800482 | 0.644492 | 0.907021 | -19.493437 | 0.040594 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.27650943556745, -0.0008014867715413, -0.0010651743535049], [-0.0002335366932872, 6.758287491739884, -4.200207490352275], [0.0030116056788462, -0.0301834966320247, 10.075162683158036]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.784649065331893, -0.0011275589034522044, -0.0019567702066350524], [9.016038287447745e-05, 6.446506079547856, -4.244432396811628], [0.0015962967994713976, 0.04906699356199759, 10.307191467771787]], "pbc": [true, true, ... | 1.450665 | 2.800482 | [
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mtgn_3283409_Rb5Hg1Sb2 | Rb5 Hg1 Sb2 | Rb15 Hg3 Sb6 | R-3m | 166 | 0.001583 | 2025-12-12 22:19:26 | 1,064 | 2.366864 | 2.257876 | 3.193884 | 0.108988 | 0.936008 | 0.82702 | 0.936008 | -15.715087 | 0.455244 | 0.433018 | 0.313521 | -16.361158 | 0.027614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.032825404318841, -0.0134698058978039, 1.864103532773728], [2.722516856204797, 5.386129223501112, 1.8612658627280096], [-0.1356582405358745, -0.0831412432023297, 11.236173165965923]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.074410872640886, -0.001012746233130743, 1.8687101493729532], [2.7520401590823984, 5.4155751562206245, 1.8672454830505327], [-0.045473207856068995, -0.025101663025275896, 10.971425503277214]], "pbc": [true, true, true]... | 0.400594 | 0.455244 | [
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mtgn_3061905_Rb2Ag2S2 | Rb2 Ag2 S2 | Rb4 Ag4 S4 | Cmcm | 63 | 0.006202 | 2025-12-12 20:17:01 | 1,064 | 1.933062 | 2.615091 | 2.222314 | 0.682029 | 0.392777 | 0.289252 | 0.682029 | -19.582646 | 0.005458 | 0.034664 | 0.009 | -19.806507 | 0.016696 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.621111854131477, -0.0036337188395539, 1.5409342847632546], [-0.0027206987181407, 5.491999634573284, -0.0026702366746396], [-0.0884254528775086, -0.0053026302024908, 7.938418914286078]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4753454456474415, -0.0003192450318177294, 1.4948725753532681], [0.00046358301023923437, 5.5649613705124565, 0.00013658916765462939], [-0.22140569916422845, -0.0013549251735557222, 8.107600519269441]], "pbc": [true, tr... | 0.016374 | 0.034664 | [
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mtgn_3342361_Tl2Te1Br4 | Tl2 Te1 Br4 | Tl2 Te1 Br4 | P4/mmm | 123 | 0.007833 | 2025-12-13 03:06:42 | 1,064 | 2.051289 | 2.550106 | 2.549635 | 0.498817 | 0.000471 | 0.498346 | 0.498817 | -18.523562 | 0.009384 | 0.015509 | 0.015492 | -18.639921 | 0.008066 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.449718412112623, 0.0002975446707892, -0.00427453620358], [-0.0006752307560722, 7.715620046230461, 0.0090962052900037], [0.0056466586931982, -0.0086850981839318, 7.716785176139527]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.290134973166559, 0.00022079129290208726, -0.005084601403518871], [-0.0007636963489067788, 7.863617317062995, 0.009733411964345361], [0.0041813488469339835, -0.00838014834140166, 7.858050180574003]], "pbc": [true, true... | 0.013462 | 0.015509 | [
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0.001... | 6 | 6 | 0.158809 | 0.081312 | 0.17018 | 0.094841 | mattergen | mattergen_base |
mtgn_3676339_Ti7Tl1 | Ti7 Tl1 | Ti14 Tl2 | I4/mmm | 139 | -0.000187 | 2025-12-12 23:30:25 | 1,064 | 4.853666 | 4.854136 | 4.850495 | 0.00047 | 0.00364 | 0.00317 | 0.00364 | -56.182261 | 4.275964 | 4.271842 | 4.427991 | -57.438931 | 0.010977 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9496435485105965, -0.0074583984267914, -0.9030960837302948], [-0.20223485445853, 3.941753844294894, -0.9157235773243876], [-0.0846976021582437, -0.0616743610614667, 8.69709545254343]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.998895712106809, -0.007753137552745518, -0.915503631044226], [-0.20483513606310505, 3.9887440400201526, -0.9277488502327705], [-0.046072897098719395, -0.018913011663700303, 8.989706063623379]], "pbc": [true, true, tru... | 4.325266 | 4.427991 | [
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-0.1724... | 6 | 6 | 0.348126 | 3.24347 | 0.29295 | 2.936379 | mattergen | mattergen_base |
mtgn_3691623_Li1Pd1Au6 | Li1 Pd1 Au6 | Li2 Pd2 Au12 | I4mm | 107 | -0.000464 | 2025-12-13 03:02:45 | 1,064 | 2.260504 | 2.283609 | 1.990035 | 0.023105 | 0.293574 | 0.270468 | 0.293574 | -28.121428 | 2.80046 | 2.787233 | 4.016135 | -28.458593 | 0.002949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.865596451213175, 0.0013217580082274, -0.9356758086713421], [-0.2295989473774691, 3.858802404225293, -0.9363646850153474], [0.0449311312427626, 0.0500911646797372, 8.647164690021988]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.982234733399421, 0.002525248709404591, -0.9633027802568146], [-0.2353944425222424, 3.9748307590420047, -0.9641337460596641], [-0.0034674754939203944, -0.0015443673399182537, 8.696593779940965]], "pbc": [true, true, tr... | 3.201276 | 4.016135 | [
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0.06774049040766... | 6 | 6 | 0.589551 | 1.31856 | 0.682548 | 1.455897 | mattergen | mattergen_base |
mtgn_3146653_V2F6 | V2 F6 | V2 F6 | P4/mbm | 127 | 0.000233 | 2025-12-13 03:20:15 | 1,064 | 0.946743 | 1.289124 | 1.28897 | 0.342381 | 0.000154 | 0.342227 | 0.342381 | -50.293669 | 0.204015 | 0.088548 | 0.088559 | -49.131969 | 0.096975 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8346888092349034, 0.0026493217668764, -0.004336602415665], [-0.0028434987593042, 5.410891579852926, -0.0010318268519443], [0.0029576092420464, 0.0013429447470769, 5.412730513662949]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9374071686601235, 0.00039839215120036675, -0.00571226728401188], [-0.006085414650152293, 5.447010618222848, -0.0022217485099949386], [0.0012285724414694955, 0.0001652072940786965, 5.461173534267637]], "pbc": [true, tr... | 0.127041 | 0.204015 | [
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mtgn_600355_Sb2Cl6 | Sb2 Cl6 | Sb2 Cl6 | P-3 | 147 | 0.000016 | 2025-12-12 18:44:47 | 1,064 | 1.966728 | 2.149195 | 2.149218 | 0.182467 | 0.000023 | 0.182491 | 0.182491 | -26.285865 | 0.004246 | 0.006328 | 0.006328 | -26.319704 | 0.050605 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.174134831814207, -0.0050674082965436, -0.0003401142385719], [0.0072976917785218, 6.501569315741624, 3.7616186778532716], [-0.0013034432054193, -0.0119891958511998, 7.5152626932388795]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.209322884522695, 0.002598240017836838, -0.006029195973259024], [0.014718000087425312, 6.53636191909737, 3.779375880451207], [-0.010037764468247284, -0.018017849312018438, 7.5610597299245645]], "pbc": [true, true, true... | 0.005634 | 0.006328 | [
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mtgn_2949952_Na1Sc1Br4 | Na1 Sc1 Br4 | Na1 Sc1 Br4 | P2/m | 10 | 0.001511 | 2025-12-12 20:44:29 | 1,064 | 2.082704 | 2.044956 | 2.106457 | 0.037748 | 0.061501 | 0.023753 | 0.061501 | -23.982336 | 0.007418 | 0.006651 | 0.007786 | -24.237127 | 0.041774 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9442237502858033, 0.0046839272513167, 0.0012387496302406], [-0.0047104031838797, 6.267860574326324, -2.220038381990582], [-0.0025998896583077, 0.0435722662908855, 7.09676599279599]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.011760522120882, 0.005292215870464016, 0.0019227705885196385], [-0.004788868360018793, 6.814329339361266, -2.3451051856352256], [-0.0015026021293900016, 0.03974796345120642, 7.474985769700689]], "pbc": [true, true, tr... | 0.007285 | 0.007786 | [
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-0.002988601... | 6 | 6 | 0.115305 | 0.023807 | 0.105355 | 0.028735 | mattergen | mattergen_base |
mtgn_3451546_Li2As1Pd4 | Li2 As1 Pd4 | Li6 As3 Pd12 | R-3m | 166 | -0.00052 | 2025-12-13 01:12:23 | 1,064 | 2.168196 | 2.488812 | 2.786921 | 0.320617 | 0.298109 | 0.618725 | 0.618725 | -32.493731 | 3.503766 | 3.455443 | 3.586144 | -32.635967 | 0.006321 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.259732280027312, 0.0005580622404702, -0.0036319198480452], [-2.130920360886866, 3.4095701443231117, -1.38088512551254], [0.0056511947564033, -0.0039033246953345, 6.57674531242952]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.346100998900956, 9.997037792357737e-06, -0.002957390853595263], [-2.1748158104930213, 3.489570737395245, -1.4066192039312586], [0.006871024538075756, -0.024654408813490666, 6.64648364948726]], "pbc": [true, true, true... | 3.515118 | 3.586144 | [
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0.008421... | 6 | 6 | 0.722934 | 1.356533 | 0.726709 | 1.372953 | mattergen | mattergen_base |
mtgn_3147384_Li1Ti3S4 | Li1 Ti3 S4 | Li2 Ti6 S8 | Amm2 | 38 | null | 2025-12-13 00:12:23 | 1,064 | 3.435616 | 5.367897 | 4.977213 | 1.932281 | 0.390684 | 1.541597 | 1.932281 | -52.485288 | 3.226059 | 2.497263 | 2.08666 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4676587479889385, -0.000640519788275, -0.0006320016730793], [0.0006791001231413, 5.735250738750395, -2.0890254623247513], [0.0016631010887372, -0.0431025509607869, 6.1041003567592]], "pbc": [true, true, true], "a": 3.... | null | 2.603327 | 3.226059 | null | [
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0.03932810... | null | 6 | null | null | 0.355117 | 0.802537 | mattergen | mattergen_base |
mtgn_3669100_Cd1In1Ga1S4 | Cd1 In1 Ga1 S4 | Cd2 In2 Ga2 S8 | I-4 | 82 | 0.000379 | 2025-12-12 21:27:53 | 1,064 | 2.640429 | 2.638002 | 2.631925 | 0.002427 | 0.006078 | 0.008504 | 0.008504 | -27.120203 | 0.019107 | 0.018878 | 0.018086 | -27.698687 | 0.015199 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1783800775874775, -0.0012596794026046, -2.520776066870321], [-1.2260875116278838, 5.030184918108597, -2.5207049872690988], [0.0168828227935445, 0.0230290739226421, 6.613671250981162]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.204925831737821, -0.0024898109118320537, -2.532892292190649], [-1.233441364170366, 5.054198982367208, -2.5325738816367784], [0.057050961144909346, 0.07448848799948614, 6.727757427661929]], "pbc": [true, true, true], "... | 0.01869 | 0.019107 | [
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-0.028... | 6 | 6 | 0.037215 | 0.042701 | 0.035431 | 0.049776 | mattergen | mattergen_base |
mtgn_2950969_Ce2Y2Ru3 | Ce2 Y2 Ru3 | Ce4 Y4 Ru6 | C2/m | 12 | 0.00206 | 2025-12-13 00:55:42 | 1,064 | 6.019637 | 4.786979 | 6.00765 | 1.232657 | 1.220671 | 0.011987 | 1.232657 | -55.027852 | 3.063025 | 3.512915 | 3.264055 | -55.049458 | 0.033397 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8754137720874695, 0.0014252615263501, -1.1109088127900062], [-1.9864634172041817, 5.549495116945258, 0.3875433992410484], [-0.0701134524763274, 0.07748599834652, 7.132705536830947]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.047322894564896, 0.002868753593958159, -1.165632413005697], [-2.092873022218562, 5.299619439425169, 0.3341625781511322], [-0.09017754869651223, -0.01772712037623315, 7.424388023330371]], "pbc": [true, true, true], "a"... | 3.279998 | 3.512915 | [
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mtgn_1307908_Hf3Cu1Ir2 | Hf3 Cu1 Ir2 | Hf3 Cu1 Ir2 | Pmm2 | 25 | -0.001233 | 2025-12-12 18:54:10 | 1,064 | 4.969913 | 4.004068 | 4.127997 | 0.965845 | 0.123929 | 0.841916 | 0.965845 | -55.450403 | 3.502305 | 4.296331 | 4.477305 | -56.019085 | 0.018867 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5445212111747466, -0.0009766020874215, 0.0001961107657077], [0.000965456851646, 3.9979644581245943, -6.74494994167e-05], [-0.0010559219402788, 0.0010090109164311, 7.308427753875554]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.669470301515849, -0.0009493904710765839, 0.0003697150909050924], [0.001051291943074389, 4.063036811212379, -0.00033083680829143936], [-0.0007016819117033273, 0.000534326386342165, 7.279475293395263]], "pbc": [true, tr... | 4.09198 | 4.477305 | [
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0.01511... | 6 | 6 | 0.55668 | 3.350054 | 0.590471 | 3.423033 | mattergen | mattergen_base |
mtgn_3610268_Li2P2H4 | Li2 P2 H4 | Li2 P2 H4 | P-1 | 2 | 0.002784 | 2025-12-13 03:40:58 | 1,064 | 1.998846 | 2.164046 | 2.051826 | 0.165199 | 0.11222 | 0.052979 | 0.165199 | -29.948353 | 0.009305 | 0.009704 | 0.009431 | -30.002113 | 0.059267 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8894332712641075, -0.9361571060056152, -2.526986504823299], [-2.889076977503575, 4.609324613661957, -0.3687118640056975], [-0.9018357932258586, 1.0932463735255225, 8.527814797656195]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8193996380539996, -0.966061041702015, -2.3708097966795916], [-2.908753036624945, 4.741532457942992, -0.44378131566014656], [-0.25975900523612244, 1.4206931860449525, 8.861390452726901]], "pbc": [true, true, true], "a"... | 0.00948 | 0.009704 | [
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-0.00... | 6 | 6 | 0.166793 | 0.42663 | 0.185027 | 0.398737 | mattergen | mattergen_base |
mtgn_1299831_Mn2Si1S4 | Mn2 Si1 S4 | Mn4 Si2 S8 | I-42m | 121 | 0.000902 | 2025-12-13 01:38:18 | 1,064 | 3.120723 | 3.056377 | 2.879179 | 0.064346 | 0.177198 | 0.241544 | 0.241544 | -41.608997 | 4.035395 | 3.861974 | 3.529217 | -44.358047 | 0.06265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.439021312003824, 0.0125648298797187, -2.284577976870547], [-1.1885871234364478, 4.279872394350527, -2.280022275657498], [0.3406363507582468, 0.4412828215114231, 6.115501485539864]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.059541001314519, 0.013161840347128625, -2.6044540929386266], [-1.3539137668718189, 4.875778402875112, -2.59550915814678], [0.09557154454443083, 0.12311292690927095, 6.40181636372778]], "pbc": [true, true, true], "a": ... | 3.808862 | 4.035395 | [
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0.019487... | 6 | 6 | 0.145714 | 0.06606 | 0.356423 | 0.115064 | mattergen | mattergen_base |
mtgn_3291182_Cu2F5 | Cu2 F5 | Cu2 F5 | P-1 | 2 | -0.003362 | 2025-12-13 03:42:44 | 1,064 | 1.642288 | 1.45331 | 1.595467 | 0.188978 | 0.142157 | 0.046821 | 0.188978 | -26.415241 | 2.700927 | 2.122878 | 2.729984 | -27.716087 | 0.002956 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.133754635628191, -0.0106153496569211, -0.4469018261967937], [-1.0798918393821217, 3.463432720130806, -0.9879532095210609], [0.0041325035144137, -0.0387482625100347, 5.10720986382825]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.14005719313282, 0.0032860990538381685, -0.4608918509932139], [-1.0680346883807363, 3.486289259869397, -0.9752741783733979], [-0.008695641336020066, -0.020405278782053157, 5.120615891540164]], "pbc": [true, true, true]... | 2.51793 | 2.729984 | [
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mtgn_3599618_Ti1Ga4Pd2 | Ti1 Ga4 Pd2 | Ti3 Ga12 Pd6 | R-3m | 166 | -0.000297 | 2025-12-13 00:21:11 | 1,064 | 4.609765 | 4.782055 | 5.661829 | 0.17229 | 0.879774 | 1.052064 | 1.052064 | -33.488946 | 2.621685 | 2.440112 | 4.377614 | -34.144878 | 0.017067 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0903087104450275, 0.0014174338135468, 1.2247411584181125], [1.8565874000586264, 3.6445392943088426, 1.2240167727909408], [-0.0105291686284673, -0.0038222968124282, 7.41628932734696]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.209799595010674, 0.0026795035623673447, 1.2665262737893364], [1.9120057130091648, 3.7508130359720186, 1.2654609928387586], [0.09737264713858995, 0.06165588580700608, 7.306960288673911]], "pbc": [true, true, true], "a"... | 3.14647 | 4.377614 | [
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mtgn_3646122_Na2Ge2Au3 | Na2 Ge2 Au3 | Na4 Ge4 Au6 | C2/m | 12 | 0.000467 | 2025-12-12 22:31:41 | 1,064 | 4.383644 | 5.104965 | 4.737408 | 0.721321 | 0.367558 | 0.353764 | 0.721321 | -23.019466 | 2.684182 | 3.493089 | 2.736792 | -23.476561 | 0.021699 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.572447117811963, -0.0040580955637314, 0.0134005772169252], [-2.301899250894756, 4.661051080831349, -1.9786809226342748], [0.0174389996721535, 0.1814428895045475, 6.386832093044234]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.676811216871271, 0.003286952117691188, 0.0003750398872219662], [-2.3412206580524, 4.760113442888126, -2.107854940397565], [-0.0009455634708825729, 0.07323912990972423, 6.566395152887318]], "pbc": [true, true, true], "... | 2.971355 | 3.493089 | [
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0.0271817... | 6 | 6 | 0.301987 | 0.950654 | 0.305103 | 0.966023 | mattergen | mattergen_base |
mtgn_3392780_Ce1Zn2Cu4 | Ce1 Zn2 Cu4 | Ce2 Zn4 Cu8 | I4/mmm | 139 | -0.000006 | 2025-12-12 22:26:11 | 1,064 | 4.819239 | 5.180896 | 5.07297 | 0.361657 | 0.107926 | 0.253731 | 0.361657 | -24.334404 | 3.601564 | 4.15266 | 3.969814 | -26.179306 | 0.000907 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.343313809916206, 0.0052818699031738, 2.4055109773989383], [2.1663673194405235, 4.518224597657337, 1.2018721943716968], [-0.0152271219318501, 0.001296976327466, 5.150539178194774]], "pbc": [true, true, true], "a": 4.96... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.376597733449737, 0.004717492764633981, 2.4234027003453313], [2.182064643280081, 4.616014852615806, 1.2111742303603792], [-0.04523411656024891, 0.0017161256903015564, 5.242820091098778]], "pbc": [true, true, true], "a"... | 3.908013 | 4.15266 | [
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mtgn_2855268_Ba1Na1Cr1O4 | Ba1 Na1 Cr1 O4 | Ba2 Na2 Cr2 O8 | I-4 | 82 | 0.009196 | 2025-12-13 00:47:33 | 1,064 | 1.907805 | 1.897018 | 1.889393 | 0.010788 | 0.007625 | 0.018412 | 0.018412 | -47.452249 | 0.143254 | 0.134448 | 0.132688 | -44.138763 | 0.008908 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.089256100971632, -0.0921804538434669, 2.8599857769727097], [1.747895133671878, 4.719474135506038, 3.014133571450187], [0.0589624969281342, -0.089026312785938, 5.85462186208911]], "pbc": [true, true, true], "a": 5.8385... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.153715621362745, -0.0924260834191046, 2.8994003797108125], [1.7797134463469135, 4.757386620522576, 3.032561137800436], [0.062899586418919, -0.10951342765436527, 5.909650810131607]], "pbc": [true, true, true], "a": 5.9... | 0.136797 | 0.143254 | [
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mtgn_3450013_Ag2H2F4 | Ag2 H2 F4 | Ag4 H4 F8 | Immm | 71 | 0.001162 | 2025-12-12 20:08:50 | 1,064 | 1.608696 | 1.614622 | 1.632331 | 0.005926 | 0.017709 | 0.023635 | 0.023635 | -29.787714 | 0.002082 | 0.002353 | 0.002205 | -30.427143 | 0.006359 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.209399988236876, 0.0049025808965091, -1.0383876994300971], [-1.1560310427466487, 5.5797126654403, -3.5061802983467056], [0.227530137296494, -0.0835344564853548, 6.163135744486784]], "pbc": [true, true, true], "a": 3.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2368518865143723, 0.003899256694644337, -1.04672345428198], [-1.1676330783188091, 5.622191217388641, -3.5340704408907766], [0.23845496231892666, -0.06465444172519287, 6.24038591841428]], "pbc": [true, true, true], "a"... | 0.002214 | 0.002353 | [
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mtgn_768418_Ba1Ga1Fe1O4 | Ba1 Ga1 Fe1 O4 | Ba2 Ga2 Fe2 O8 | I-4 | 82 | 0.005228 | 2025-12-13 02:27:56 | 1,064 | 1.822675 | 1.644277 | 1.411388 | 0.178398 | 0.232889 | 0.411287 | 0.411287 | -44.287702 | 0.794382 | 0.804579 | 0.835773 | -44.391342 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.444590939886071, -0.361087910120081, -2.9227503743136807], [-3.4527766485281415, 4.711360240963766, -0.0066545690244888], [0.0070384317576646, 0.000574277145503, 5.843409914083419]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.791332498195906, 0.0012965027851000654, -2.835587319205653], [-3.348077022904659, 4.5697827674736455, -0.004442552879575327], [0.005886280307495842, 0.002365274040187266, 5.665879620281588]], "pbc": [true, true, true]... | 0.811578 | 0.835773 | [
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mtgn_3301071_Be2Fe2B2 | Be2 Fe2 B2 | Be4 Fe4 B4 | C2/m | 12 | 0.000004 | 2025-12-12 18:12:01 | 1,064 | 5.194492 | 5.886712 | 5.074969 | 0.69222 | 0.811743 | 0.119523 | 0.811743 | -39.449689 | 3.283237 | 1.490696 | 3.087654 | -39.945107 | 0.019229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7679528120439216, -0.0035953121052201, -0.8982276376173965], [-1.5721464831717322, 3.555666804591645, -0.1432380925139423], [-0.0445794295447925, -0.0644790123070378, 4.571158685948373]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8241151793551187, -0.0035416958947958564, -0.9172328877935799], [-1.6055958290141816, 3.6348477438983453, -0.15156523994745985], [-0.08040787018351922, -0.09248256260738574, 4.560363450352177]], "pbc": [true, true, tr... | 2.620529 | 3.283237 | [
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0.1483475... | 6 | 6 | 0.305613 | 0.091854 | 0.381351 | 0.091434 | mattergen | mattergen_base |
mtgn_3559027_Cs1Ti1F5 | Cs1 Ti1 F5 | Cs2 Ti2 F10 | Immm | 71 | 0.008653 | 2025-12-12 21:54:59 | 1,064 | 1.621359 | 1.759974 | 1.736954 | 0.138616 | 0.02302 | 0.115595 | 0.138616 | -40.213366 | 0.00185 | 0.002983 | 0.002821 | -41.116577 | 0.019029 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.787997346043294, -0.0035995810954154, 1.3517052127609859], [1.4776445752703966, 5.490317631286458, 1.8625389596671078], [0.0027858471165337, -0.0845721812174091, 5.982090481659606]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.792694433677107, -0.003424339655397462, 1.3535003173380555], [1.420070061353278, 5.617230121469836, 2.0328721923050983], [-0.05038699703411585, 0.059848466263365985, 6.139741182576856]], "pbc": [true, true, true], "a"... | 0.002551 | 0.002983 | [
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-... | 0 | 0 | 0.161182 | -0.051115 | 0.159917 | -0.047819 | mattergen | mattergen_base |
mtgn_3527788_Cu3Ag1O4 | Cu3 Ag1 O4 | Cu6 Ag2 O8 | Cmmm | 65 | 0.001118 | 2025-12-12 23:27:15 | 1,064 | 1.42368 | 1.435754 | 2.2743 | 0.012074 | 0.838546 | 0.85062 | 0.85062 | -37.514891 | 1.705686 | 1.800691 | 1.137339 | -38.812706 | 0.008469 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.289893956064695, -0.0211314039113247, -0.0028507508273532], [-0.4198850181438099, 4.269028618494956, 0.0047119803556141], [0.0041915300744719, -0.0047670532902667, 5.209910105146152]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.344378519794315, -0.07586035892531358, -0.0027467284743969813], [-0.479438668729805, 4.317919796965368, 0.0048444706627227795], [0.004419925406402763, -0.004674747909060366, 5.190463373407621]], "pbc": [true, true, tr... | 1.547905 | 1.800691 | [
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-0... | 0 | 0 | 0.328727 | 0.060092 | 0.311104 | 0.065729 | mattergen | mattergen_base |
mtgn_1033286_Li2Sb2S4 | Li2 Sb2 S4 | Li2 Sb2 S4 | Pmn2_1 | 31 | 0.002895 | 2025-12-13 02:17:24 | 1,064 | 3.676592 | 4.123338 | 4.521859 | 0.446746 | 0.398521 | 0.845267 | 0.845267 | -33.616927 | 0.082046 | 0.621948 | 0.44307 | -33.771626 | 0.048092 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.773453207401718, -0.0002994269293866, 0.0009463764480129], [0.0119025357926833, 6.669223863979245, 0.0283119173646497], [-0.0019991611628688, -0.0256213424217225, 6.638843144141942]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8438524071023332, -0.0016014144452726543, 0.0010417800739223062], [0.00986475816422364, 6.936591736157741, 0.03232970490339774], [-0.001862289007287082, -0.0228954281206288, 6.684883652027136]], "pbc": [true, true, tr... | 0.382355 | 0.621948 | [
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0.021... | 6 | 6 | 0.381233 | 0.194458 | 0.484964 | 0.275014 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3701572_Ti1Zn1Ag2S4 | Ti1 Zn1 Ag2 S4 | Ti2 Zn2 Ag4 S8 | I-4 | 82 | null | 2025-12-13 03:49:49 | 1,064 | 3.413065 | 3.412046 | 3.416385 | 0.00102 | 0.00434 | 0.00332 | 0.00434 | -36.078823 | 0.078829 | 0.079718 | 0.085953 | -36.817719 | 0.006275 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.092796662686519, 0.0018269226908981, -2.3711283977676345], [-1.1030601446947996, 4.971789980376749, -2.372850134071829], [0.0074487796089234, 0.0129309082956587, 6.679317691468876]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.190138231380731, 0.002854065442492561, -2.4180895487257885], [-1.123840942234574, 5.06822299438024, -2.421274329667087], [0.0013456208074518598, 0.003468650599788655, 6.798177448850146]], "pbc": [true, true, true], "a... | 0.0815 | 0.085953 | [
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0.00... | 6 | 6 | 0.030881 | 0.119195 | 0.03867 | 0.141606 | mattergen | mattergen_base |
mtgn_3181386_Be2Co2B2 | Be2 Co2 B2 | Be4 Co4 B4 | Ima2 | 46 | -0.008252 | 2025-12-12 18:36:20 | 1,064 | 5.015403 | 5.108903 | 5.195521 | 0.0935 | 0.086618 | 0.180117 | 0.180117 | -36.926862 | 3.201776 | 4.234842 | 3.531138 | -37.205727 | 0.012593 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8299598608303413, 0.1011230032236698, -0.9464613466940317], [-1.4252368388942092, 3.0232365103620014, -2.0984738123383675], [-0.0379895103801093, -0.0972842935260197, 3.945139038650447]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8529087929267907, 0.0654363647118189, -0.9450779200422053], [-1.459903023108494, 3.0448019969988827, -2.0848717333600177], [-0.031575317449146156, -0.06203040932896815, 3.966351373207742]], "pbc": [true, true, true], ... | 3.655919 | 4.234842 | [
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0.0666845958... | 6 | 6 | 0.437169 | 0.184858 | 0.4757 | 0.15108 | mattergen | mattergen_base |
mtgn_3042351_Ba2Nb1S3N1 | Ba2 Nb1 S3 N1 | Ba4 Nb2 S6 N2 | Imm2 | 44 | null | 2025-12-13 00:17:06 | 1,064 | 2.664 | 3.142502 | 3.004197 | 0.478501 | 0.138305 | 0.340197 | 0.478501 | -45.566576 | 0.017248 | 0.079475 | 0.074163 | -45.206345 | 0.007679 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.333065966205052, -0.0004458232121357, -1.172465859204193], [-0.3680272735403579, 4.612409972761977, -1.3615161371770048], [-0.0021441809608557, 0.0088805858323242, 8.574580316871042]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.448439193964503, -0.00022561050240032715, -1.203013306042519], [-0.3687507485514339, 4.620294226494206, -1.3643270524600728], [-0.05561568888113911, 0.007060784835539098, 8.600514453051273]], "pbc": [true, true, true]... | 0.056962 | 0.079475 | [
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0.03197... | 6 | 6 | 0.317179 | 0.116886 | 0.321214 | 0.115388 | mattergen | mattergen_base |
mtgn_724964_Hf3N4 | Hf3 N4 | Hf6 N8 | C2/m | 12 | -0.002989 | 2025-12-13 00:11:17 | 1,064 | 3.593875 | 3.22033 | 3.193864 | 0.373545 | 0.026466 | 0.400011 | 0.400011 | -75.029808 | 0.071691 | 0.0472 | 0.11256 | -75.013084 | 0.004119 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.052142524746959, -0.0016294265577564, -0.9209869745626134], [-0.4138286577521956, 5.431002972199571, -1.3825881002019327], [-0.0085918680568244, -0.0304201060238916, 5.493125336424025]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0787356968505786, -0.001763821338442651, -0.9287070568705426], [-0.41556515503494434, 5.438917989326708, -1.3871971873644564], [-0.00777418103776251, -0.022620625493299303, 5.542112682934461]], "pbc": [true, true, tru... | 0.07715 | 0.11256 | [
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0.0523257... | 2 | 2 | 0.323558 | 0.339768 | 0.333934 | 0.470025 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_2931177_Cu1Au3O4 | Cu1 Au3 O4 | Cu1 Au3 O4 | P-1 | 2 | 0.001217 | 2025-12-12 19:52:56 | 1,064 | 2.435093 | 2.827507 | 3.858456 | 0.392414 | 1.03095 | 1.423363 | 1.423363 | -34.719834 | 0.798861 | 1.832374 | 1.914859 | -35.165501 | 0.010323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5350066648986758, 0.0360193323086198, 0.2692017255745499], [-2.4065703837028884, 4.749699247908354, -2.5232924454389196], [0.3889345680816506, 0.1463542330293149, 6.8093172719365285]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6838648223489603, 0.14957763215454592, 0.2209689523186693], [-2.3161974394120053, 4.853139050811072, -2.5495727260261094], [0.3116559304166455, 0.07911385791602486, 6.809333321239824]], "pbc": [true, true, true], "a":... | 1.515365 | 1.914859 | [
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0.050... | 6 | 6 | 0.983884 | 0.151036 | 1.029156 | 0.13609 | mattergen | mattergen_base |
mtgn_3043002_V1Cu2Ag1S4 | V1 Cu2 Ag1 S4 | V2 Cu4 Ag2 S8 | I-4 | 82 | 0.012865 | 2025-12-13 01:59:32 | 1,064 | 4.542463 | 4.490665 | 4.41013 | 0.051798 | 0.080536 | 0.132333 | 0.132333 | -39.059822 | 1.916813 | 1.92231 | 1.899117 | -40.24033 | 0.005372 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.852388073212576, -0.0001890385728692, -2.173419057069684], [-0.9712628094722195, 4.75423024233019, -2.175318624628616], [-0.0094379562627692, -0.0129779229015952, 6.481930885478547]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.896288552945604, 0.00042790130600721843, -2.193071950545785], [-0.9796020254219324, 4.796864850216858, -2.1953417733278298], [0.01749957523392008, 0.019549735908472515, 6.600875229270923]], "pbc": [true, true, true], ... | 1.912746 | 1.92231 | [
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0.0071... | 6 | 6 | 0.151463 | 0.084019 | 0.161141 | 0.109249 | mattergen | mattergen_base |
mtgn_3558123_Sb6P2 | Sb6 P2 | Sb18 P6 | R-3m | 166 | 0.005728 | 2025-12-12 19:13:51 | 1,064 | 5.23129 | 5.315515 | 5.319908 | 0.084225 | 0.004392 | 0.088618 | 0.088618 | -34.959166 | 3.732626 | 3.827023 | 3.615843 | -35.06966 | 0.022766 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.091004625708264, 0.0545715092036135, -0.4795819626407816], [-0.4328612946542268, 6.071725538334598, 0.5082343452831621], [0.0564615616956009, -0.0649311202601449, 6.107813389828437]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.190436524786556, -0.1037639937884629, -0.6653096800569321], [-0.5999789085815544, 6.160265783720884, 0.6877696951463534], [-0.11900484996975844, 0.09043752891933964, 6.2305116747782305]], "pbc": [true, true, true], "a... | 3.725164 | 3.827023 | [
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0.11108661028444103,
0.058381558... | 6 | 6 | 0.677469 | 3.450982 | 0.748444 | 3.963691 | mattergen | mattergen_base |
mtgn_1311883_Ba1Na2Li2Sb2 | Ba1 Na2 Li2 Sb2 | Ba3 Na6 Li6 Sb6 | R-3m | 166 | 0.000005 | 2025-12-12 23:41:10 | 1,064 | 3.552782 | 3.522639 | 3.906562 | 0.030143 | 0.383923 | 0.35378 | 0.383923 | -21.521531 | 0.215775 | 0.208054 | 0.222766 | -21.528179 | 0.007549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.733460551475289, 0.0058085486499787, 1.225828015925071], [2.2039557613667036, 4.189492902599821, 1.224414462301845], [0.0122902301712632, 0.0115094672156943, 9.701778029904803]], "pbc": [true, true, true], "a": 4.8896... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.743769032346045, 0.004489486509593145, 1.228531391245758], [2.2075056462316036, 4.199736116297839, 1.2273841963720302], [-0.06520012851500219, -0.03460420291531283, 10.02268947405857]], "pbc": [true, true, true], "a":... | 0.215532 | 0.222766 | [
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-0.0215... | 1 | 1 | 0.209639 | 0.30643 | 0.192418 | 0.238614 | mattergen | mattergen_base |
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