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mtgn_607205_Ba2P2H2 | Ba2 P2 H2 | Ba2 P2 H2 | P2_1/m | 11 | 0.000633 | 2025-12-12 04:10:15 | 1,064 | 2.935159 | 3.051077 | 3.061128 | 0.115919 | 0.010051 | 0.125969 | 0.125969 | -25.786929 | 0.101272 | 0.097834 | 0.123713 | -25.832308 | 0.019038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.474877888153447, 0.0032812851527731, 0.5135753762456664], [-0.0034028215317555, 4.9371925271947354, -1.54393236345e-05], [0.1155851380684093, 0.0010643783244648, 6.67698061132033]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.617029679966965, 0.0045088004689592615, 0.35762324775740667], [-0.0021419221591009066, 4.848075658905437, 0.000193091743402841], [-0.11605387466038417, 0.0011657933221162872, 6.690829677264024]], "pbc": [true, true, t... | 0.107606 | 0.123713 | [
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0.04431960... | 6 | 6 | 0.328842 | 0.215369 | 0.319115 | 0.198088 | mattergen | mattergen_base |
mtgn_3297929_Ba1Sr1Ag2Hg2 | Ba1 Sr1 Ag2 Hg2 | Ba1 Sr1 Ag2 Hg2 | P-3m1 | 164 | -0.000402 | 2025-12-12 05:01:57 | 1,064 | 3.865354 | 3.855052 | 2.102711 | 0.010301 | 1.752341 | 1.762643 | 1.762643 | -11.734217 | 4.047068 | 4.054446 | 4.123153 | -12.280186 | 0.002509 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.008308393703983, -0.0020188122468612, 0.0016447589295673], [-2.5038241657393066, 4.339490959992093, 4.59924707695e-05], [-0.0034334349796338, 0.0008259908078319, 8.019704402362802]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0222182477977, -0.0014494370682104787, 0.002226730590651377], [-2.510280194537014, 4.350634840778297, -0.0007977725165573496], [-0.0026586670145853563, -0.00022735273669930293, 8.418800146121885]], "pbc": [true, true,... | 4.074889 | 4.123153 | [
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mtgn_3315212_Ag1Au3S2 | Ag1 Au3 S2 | Ag3 Au9 S6 | R-3m | 166 | 0.000033 | 2025-12-11 20:47:37 | 1,064 | 2.858349 | 2.862143 | 2.854427 | 0.003794 | 0.007716 | 0.003922 | 0.007716 | -21.155443 | 0.01891 | 0.019007 | 0.018795 | -21.420378 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.288207351194887, 0.0212457098398692, 0.1881241052531248], [0.1868655852363404, 5.280380599386901, 0.1834544585466487], [0.0284432412397435, 0.0253672784956892, 5.291852900798499]], "pbc": [true, true, true], "a": 5.29... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.379068171758882, 0.3917101725143871, 0.5627998101824365], [0.5593531370300522, 5.362158429618547, 0.5620027395270631], [0.4002783036631922, 0.3900048328544415, 5.403474447206724]], "pbc": [true, true, true], "a": 5.42... | 0.018904 | 0.019007 | [
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0.07377741... | 6 | 6 | 0.181821 | 0.072438 | 0.1769 | 0.087487 | mattergen | mattergen_base |
mtgn_3607630_Sc3H2C1 | Sc3 H2 C1 | Sc3 H2 C1 | P-3m1 | 164 | 0.004389 | 2025-12-12 05:15:56 | 1,064 | 2.826937 | 2.827594 | 3.286204 | 0.000657 | 0.45861 | 0.459267 | 0.459267 | -37.744637 | 1.687179 | 1.686946 | 3.593249 | -38.108238 | 0.009595 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.329767439210539, 0.0029787716526991, -0.0022806323062344], [-1.6671455242353415, 2.8821168052427675, 0.0001217131372031], [0.0070913806710915, 0.0035925381487567, 7.921470358333777]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3577034566612056, 0.0031342768372012862, -0.0020284616858008662], [-1.6810198521497806, 2.9065113577882236, -4.08495150956765e-05], [0.00789225347242301, 0.0035959099559947933, 8.112584803486467]], "pbc": [true, true,... | 2.322458 | 3.593249 | [
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0.08... | 6 | 6 | 0.292448 | 1.392422 | 0.287017 | 1.3556 | mattergen | mattergen_base |
mtgn_3625393_Ca1Al3Ag2 | Ca1 Al3 Ag2 | Ca1 Al3 Ag2 | P6/mmm | 191 | 0.000001 | 2025-12-11 22:59:02 | 1,064 | 5.549555 | 4.282845 | 4.285259 | 1.26671 | 0.002414 | 1.264296 | 1.26671 | -20.323668 | 1.01418 | 3.233785 | 3.232173 | -20.455204 | 0.000158 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.361981959309693, 6.70794383965e-05, 8.91564835483e-05], [-0.0002624224317318, 4.769995587867537, -2.74683815481824], [-4.53956465401e-05, -0.0051846051763688, 5.504753072702213]], "pbc": [true, true, true], "a": 4.361... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.424361885385977, 8.917959882379985e-05, 9.173328234424303e-05], [-0.00024178022762806265, 4.802527707336652, -2.764521562507522], [-4.3896995532977596e-05, -0.0036258677366157025, 5.542959296219037]], "pbc": [true, tr... | 2.49338 | 3.233785 | [
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0.069516... | 6 | 6 | 0.15239 | 1.338814 | 0.149366 | 1.431463 | mattergen | mattergen_base |
mtgn_3497158_Li2Pd1O3 | Li2 Pd1 O3 | Li4 Pd2 O6 | Cmmm | 65 | 0.002442 | 2025-12-12 04:10:34 | 1,064 | 3.125909 | 3.588496 | 2.968378 | 0.462587 | 0.620118 | 0.157532 | 0.620118 | -31.305265 | 0.100051 | 0.729456 | 0.276346 | -31.442587 | 0.00122 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0512964429699845, 0.0007058033284585, -0.0005140477269034], [-0.0010787036284604, 3.7960248607307197, -1.7181618737393018], [-0.0023156846593836, -0.0131392694441463, 5.024759444723891]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.086610879237444, 0.0008134045235964021, -0.00021835075832902546], [-0.0011194227489739203, 3.7818349049798345, -1.710767715742792], [-0.0018569954687858155, 0.05131882669878684, 5.1455012302950625]], "pbc": [true, tru... | 0.368618 | 0.729456 | [
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-0.03... | 6 | 6 | 0.425719 | 0.61604 | 0.401013 | 0.5146 | mattergen | mattergen_base |
mtgn_757006_Li1Mg1Cu2Sb2 | Li1 Mg1 Cu2 Sb2 | Li3 Mg3 Cu6 Sb6 | R-3m | 166 | null | 2025-12-12 02:17:06 | 1,064 | 3.188271 | 3.05774 | 3.49276 | 0.130531 | 0.435021 | 0.30449 | 0.435021 | -20.662331 | 0.914697 | 0.91808 | 1.158911 | -21.403725 | 0.032537 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.10438161614733, 0.0122602695691788, 1.2151152671991265], [1.8742085652888718, 3.6557165759716526, 1.2111571481658692], [0.0473192097449592, 0.0386435785043906, 7.381120526421562]], "pbc": [true, true, true], "a": 4.28... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.213131574008228, 0.005315177862435638, 1.247700081876768], [1.9172702374931685, 3.7548555957702585, 1.2440304415176642], [0.05641341486474117, 0.045290361149085044, 7.5527036539991945]], "pbc": [true, true, true], "a"... | 0.997229 | 1.158911 | [
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-0.019... | 6 | 6 | 0.134692 | 0.47576 | 0.103129 | 0.504645 | mattergen | mattergen_base |
mtgn_3404778_Rh2F6 | Rh2 F6 | Rh6 F18 | R-3 | 148 | 0.004358 | 2025-12-12 14:43:03 | 1,064 | 2.295882 | 2.344767 | 2.056227 | 0.048884 | 0.28854 | 0.239655 | 0.28854 | -37.074336 | 0.039702 | 0.042797 | 0.023879 | -37.831573 | 0.058315 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.649052180644047, 0.0154709858839583, 2.5595768684952436], [1.6054380751863608, 4.3627227961844595, 2.557572312176023], [0.0707767951826524, 0.0514990042421341, 5.3665443833228945]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.73844353521536, 0.016569491481198927, 2.6085268373689576], [1.636154079161267, 4.446943019562386, 2.6081246282930115], [-0.230809100862873, -0.15698512093378733, 6.019991218961854]], "pbc": [true, true, true], "a": 5.... | 0.035459 | 0.042797 | [
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mtgn_746838_Y2Sb4 | Y2 Sb4 | Y2 Sb4 | P4/nmm | 129 | 0.013025 | 2025-12-12 14:44:03 | 1,064 | 3.068851 | 3.059974 | 3.563175 | 0.008876 | 0.503201 | 0.494324 | 0.503201 | -33.483587 | 5.072844 | 5.066236 | 3.237548 | -33.57357 | 0.006726 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.202741145152571, 0.0002436260826164, 0.0007418515875725], [-0.0012172969959169, 4.200472317793469, -0.0019446533577077], [-0.0021174333958247, -0.0025535070724486, 9.22199045356741]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.238659286446029, 0.0007788018397200021, -0.00015075088595179725], [-0.0006943103228933062, 4.2382385100418345, -0.002914274849043286], [-0.0041239147065845905, -0.004657987890063772, 9.368409090016726]], "pbc": [true,... | 4.458876 | 5.072844 | [
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0.0462... | 6 | 6 | 0.635354 | 2.38036 | 0.649728 | 2.500033 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3048896_Mg3Rh1O4 | Mg3 Rh1 O4 | Mg3 Rh1 O4 | Pm-3m | 221 | null | 2025-12-12 14:10:19 | 1,064 | 1.989506 | 1.990928 | 1.990472 | 0.001422 | 0.000456 | 0.000965 | 0.001422 | -47.895199 | 1.240659 | 1.240602 | 1.240636 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.285486932627022, 0.0016683640789458, -0.0007567822743913], [-0.0011033520500522, 4.285367009533458, -0.0009219337168723], [0.0009940373106079, 0.0011256670744611, 4.285404107530209]], "pbc": [true, true, true], "a": 4... | null | 1.240633 | 1.240659 | null | [
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0.026... | null | 0 | null | null | 0.347327 | 0.232453 | mattergen | mattergen_base |
mtgn_2893958_Mg6Sc1Cd1 | Mg6 Sc1 Cd1 | Mg12 Sc2 Cd2 | Amm2 | 38 | 0.000484 | 2025-12-12 14:35:00 | 1,064 | 8.279816 | 2.627261 | 2.576495 | 5.652555 | 0.050766 | 5.703321 | 5.703321 | -16.305703 | 7.45144 | 5.830292 | 5.762771 | -17.031895 | 0.013937 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.987217699356454, -0.0103100251029154, 0.0058889778807564], [0.0152714740283251, 5.4379100971133045, -3.1248255491927446], [-0.0076768393927966, 0.0527007411515888, 6.370115235647869]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.19014631977298, -0.010640379594032953, 0.006280870220320965], [0.015490348969580542, 5.512320941227897, -3.171473411754473], [-0.00760334454945948, 0.008777099118036017, 6.387433033243042]], "pbc": [true, true, true],... | 6.348167 | 7.45144 | [
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mtgn_3296587_Rh2Cl6 | Rh2 Cl6 | Rh2 Cl6 | P-31m | 162 | 0.000015 | 2025-12-12 14:45:37 | 1,064 | 2.918922 | 2.918012 | 2.493068 | 0.00091 | 0.424944 | 0.425854 | 0.425854 | -30.524675 | 0.050053 | 0.049948 | 0.029783 | -30.758923 | 0.028176 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.011211525418309, 0.0063715989504961, -0.0009873159102879], [-3.010408514506869, 5.202011423034924, -0.0024275437736949], [0.0082644191862471, 0.0081473457991993, 5.78086148748716]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.08495630489825, 0.005258762154192375, -0.0030326160791934683], [-3.0483715704200525, 5.267252062432609, -0.0011995570678536153], [0.006455829789691781, 0.008777199675439776, 6.251269116533534]], "pbc": [true, true, tr... | 0.043261 | 0.050053 | [
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0.09171... | 6 | 6 | 0.486244 | 0.149502 | 0.519085 | 0.18173 | mattergen | mattergen_base |
mtgn_994624_Ca3Mg1Te4 | Ca3 Mg1 Te4 | Ca6 Mg2 Te8 | Cmmm | 65 | 0.005674 | 2025-12-12 14:28:02 | 1,064 | 2.838273 | 2.828742 | 2.821659 | 0.009531 | 0.007083 | 0.016614 | 0.016614 | -31.204914 | 0.022232 | 0.021918 | 0.021441 | -31.363775 | 0.001066 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4114788376362775, 0.0014882715735691, -0.0007987349638052], [-0.0023008184516142, 7.208918679440394, -2.5598240741925675], [0.0013478165388224, 0.0016480233792663, 7.64890284345846]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.451221245490743, 0.0012948628290656143, -0.0008264027293617143], [-0.002636999046809897, 7.248413220639776, -2.5689373128476927], [0.00131831046115925, 0.006618893585454236, 7.690105741289958]], "pbc": [true, true, tr... | 0.021864 | 0.022232 | [
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0.09812994... | 1 | 1 | 0.255362 | 0.11452 | 0.264926 | 0.126108 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3463127_Ag2H2I2 | Ag2 H2 I2 | Ag4 H4 I4 | C2/m | 12 | 0.000751 | 2025-12-12 14:12:45 | 1,064 | 2.276599 | 2.27954 | 2.39886 | 0.002941 | 0.11932 | 0.122261 | 0.122261 | -16.181203 | 0.010125 | 0.010156 | 0.01138 | -16.58102 | 0.024368 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.223007318642739, -0.0131294603236255, -1.0962624818149138], [-0.315324946839658, 4.210313214202621, -1.1045958770587303], [-0.007755257760933, -0.0113286051182807, 8.429118806292431]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.385775018019964, 0.0383205402405992, -1.153586356250669], [-0.2756640152520767, 4.381161077651719, -1.1623571036293843], [-0.056246989992146716, -0.06387276302728796, 8.685120735184732]], "pbc": [true, true, true], "a... | 0.010554 | 0.01138 | [
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0.038844... | 6 | 6 | 0.146059 | 0.077528 | 0.122833 | 0.082606 | mattergen | mattergen_base |
mtgn_1361296_P2N2F4 | P2 N2 F4 | P4 N4 F8 | C2/m | 12 | 0.002284 | 2025-12-12 14:51:54 | 1,064 | 1.469388 | 1.522498 | 1.714002 | 0.05311 | 0.191504 | 0.244615 | 0.244615 | -48.496857 | 0.00051 | 0.000722 | 0.002013 | -48.883717 | 0.037919 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.367962617142892, -0.0120023257126415, 2.6672828696408835], [-0.3045965576942918, 5.204614477236897, 0.00226826753335], [0.0023350210131585, -0.0013611545572114, 5.3233076849616365]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.650807703750419, -0.0007455182254643199, 2.673421360448168], [-0.3133826753522224, 5.446344689599955, 0.00716284023763341], [0.004155176866548502, 0.003804616369798625, 5.333189450614267]], "pbc": [true, true, true], ... | 0.001082 | 0.002013 | [
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-0.19784... | 8 | 8 | 0.092514 | 0.022809 | 0.120998 | 0.006647 | mattergen | mattergen_base |
mtgn_1305764_Mg2Sc1Cd5 | Mg2 Sc1 Cd5 | Mg4 Sc2 Cd10 | I4/mmm | 139 | -0.000008 | 2025-12-12 14:29:45 | 1,064 | 5.470072 | 5.502483 | 3.726951 | 0.032411 | 1.775532 | 1.743121 | 1.775532 | -14.088108 | 4.573651 | 4.570046 | 4.214008 | -15.32917 | 0.013887 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.401076840042991, 0.0127203444730154, -1.1106193529590607], [-0.2759432197677472, 4.392101007226947, -1.1111104692122937], [-0.0843062287370472, -0.0891901632571158, 8.690840855715452]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.437683826977863, -0.0001621232082341864, -1.136666663986393], [-0.2911936371577125, 4.427647190160383, -1.1371520412854965], [-0.06324445448837557, -0.06665316436132589, 8.983127549536446]], "pbc": [true, true, true],... | 4.452568 | 4.573651 | [
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-0.0667717... | 6 | 6 | 1.025508 | 1.45802 | 0.961277 | 1.372767 | mattergen | mattergen_base |
mtgn_3532590_Li2Si2Ir2 | Li2 Si2 Ir2 | Li2 Si2 Ir2 | P4/nmm | 129 | 0.00692 | 2025-12-12 14:35:39 | 1,064 | 4.333351 | 4.333325 | 4.111463 | 0.000026 | 0.221862 | 0.221888 | 0.221888 | -35.896688 | 2.572767 | 2.572782 | 0.593572 | -36.09977 | 0.016028 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.009077469678974, -0.0059204155750007, 0.0040142829676304], [0.0059295809023872, 4.009049799764442, 0.0009094699223759], [-0.0071167704624075, -0.0022629323766861, 5.890903089131496]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.044395409163098, -0.005786720484726796, 0.003656033424448159], [0.006167809823294089, 4.044470842362681, 0.0008311167660295273], [-0.007836112886794684, -0.0024308091650802584, 6.013966023132685]], "pbc": [true, true,... | 1.91304 | 2.572782 | [
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mtgn_3253567_Mg2Si1Ge1N4 | Mg2 Si1 Ge1 N4 | Mg4 Si2 Ge2 N8 | I-4 | 82 | 0.00447 | 2025-12-12 14:22:39 | 1,064 | 2.241254 | 2.248648 | 2.272778 | 0.007395 | 0.02413 | 0.031525 | 0.031525 | -52.95392 | 0.004194 | 0.004291 | 0.00462 | -53.002659 | 0.005957 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.163623696937494, 0.0098989631136495, -2.123690543579081], [-1.0939435587550093, 4.016087523580256, -2.1257496498156137], [0.0766594303869956, 0.1034554263579323, 5.294065559951462]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.163377766095291, 0.009701959067023893, -2.123583762188427], [-1.0940875768638143, 4.01590867272651, -2.1256800809557888], [0.09594300092486983, 0.12873523754347502, 5.331742724799307]], "pbc": [true, true, true], "a":... | 0.004368 | 0.00462 | [
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-0.03069... | 2 | 2 | 0.08177 | 0.022719 | 0.081795 | 0.022794 | mattergen | mattergen_base |
mtgn_3469909_Rb1Li1Cd2Sb2 | Rb1 Li1 Cd2 Sb2 | Rb1 Li1 Cd2 Sb2 | P-3m1 | 164 | 0.001003 | 2025-12-12 14:38:31 | 1,064 | 4.602395 | 4.597562 | 3.375565 | 0.004834 | 1.221996 | 1.22683 | 1.22683 | -14.824391 | 1.261365 | 1.264268 | 0.178163 | -15.203028 | 0.013972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.77992497520533, -0.0043719405773067, 0.0024799883588325], [-2.3903393180680808, 4.141864452667394, -0.0029375826019843], [0.0130937381169265, 0.0029706718572442, 8.995378308837521]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.909879413665024, -0.0024378090719209223, -0.0017611541129861938], [-2.453546892071132, 4.253641673067469, -0.00045751925429633386], [0.005204162213492654, 0.003868543720812584, 8.97993773814581]], "pbc": [true, true, ... | 0.901265 | 1.264268 | [
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-0.04... | 1 | 1 | 0.880646 | 0.612439 | 0.816072 | 0.565008 | mattergen | mattergen_base |
mtgn_3615421_Mg2Zn1Ag5 | Mg2 Zn1 Ag5 | Mg4 Zn2 Ag10 | I4mm | 107 | 0.000453 | 2025-12-12 14:13:07 | 1,064 | 1.282956 | 1.279613 | 2.290926 | 0.003343 | 1.011313 | 1.00797 | 1.011313 | -18.970203 | 4.916927 | 5.124833 | 6.668046 | -19.833115 | 0.00338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0226493349769346, -0.000922261384952, -0.9895964226488584], [-0.2503951749241414, 4.013922916467411, -0.9933502867716331], [-0.060533848009216, -0.0562501625682324, 8.438370740384462]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.109435926165314, 0.003391392113476829, -1.01061504887389], [-0.25135844494894816, 4.100013471807182, -1.0139792935165293], [-0.09218903522278933, -0.08889532562962722, 8.49460138506095]], "pbc": [true, true, true], "a... | 5.569935 | 6.668046 | [
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mtgn_2858973_Mg4Ag1Au3 | Mg4 Ag1 Au3 | Mg8 Ag2 Au6 | C2/m | 12 | 0.0001 | 2025-12-12 14:44:36 | 1,064 | 4.792945 | 4.554276 | 3.502866 | 0.238669 | 1.05141 | 1.290078 | 1.290078 | -22.694779 | 3.846247 | 3.213507 | 4.838509 | -23.050041 | 0.01131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4381463428480545, -0.025553349850295, 1.277203727532297], [1.995473020408531, 3.965327353536354, 1.2738021357600375], [-0.1349805456988729, -0.0762758857790486, 8.00976167684159]], "pbc": [true, true, true], "a": 4.61... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.48713653263861, 0.0007957374209986985, 1.3674394166215182], [2.041364868827978, 3.9975925260109237, 1.363315961419256], [-0.009472839786737765, -0.0008126514826077087, 8.134531660268559]], "pbc": [true, true, true], "... | 3.966088 | 4.838509 | [
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mtgn_3169069_Mg1Cr1O4 | Mg1 Cr1 O4 | Mg4 Cr4 O16 | F-43m | 216 | 0.012314 | 2025-12-12 14:37:05 | 1,064 | 1.885789 | 1.885657 | 1.886081 | 0.000133 | 0.000424 | 0.000292 | 0.000424 | -43.242384 | 0.010049 | 0.01005 | 0.010047 | -39.049713 | 0.002955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.08249898715473, -0.0427188524851477, -2.925668493011414], [-1.637633162444319, 4.811678557228277, -2.9195158584173138], [-0.0078180657887761, -0.0126266596860088, 5.869422402629074]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.103289346175985, -0.02944264799818469, -2.945480780605588], [-1.6344429796369493, 4.830005674238653, -2.945823589561765], [-0.002400755399229988, -0.01035886287942803, 5.919619379120633]], "pbc": [true, true, true], "... | 0.010049 | 0.01005 | [
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mtgn_3453431_Mg3Sc1Rh4 | Mg3 Sc1 Rh4 | Mg6 Sc2 Rh8 | Cmmm | 65 | 0.000202 | 2025-12-12 14:10:15 | 1,064 | 4.19418 | 2.650572 | 2.139156 | 1.543608 | 0.511415 | 2.055024 | 2.055024 | -44.819735 | 1.450498 | 2.499706 | 3.324559 | -45.588238 | 0.001408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.357630812076595, -0.000528692358864, -0.0001329880118082], [0.0008082537919308, 5.07381543496868, -1.7505030622810218], [-0.0015507919562906, 0.025883075722535, 5.367597174922087]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.454263686470703, -0.00020844281711410558, 0.0003292471343444309], [0.0010248507871176695, 5.159258551636878, -1.8117067091795087], [-0.001011756065689963, -0.00360647662204622, 5.468526029879505]], "pbc": [true, true,... | 2.424921 | 3.324559 | [
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mtgn_3067377_Ca4Si2Ir2 | Ca4 Si2 Ir2 | Ca4 Si2 Ir2 | P6_3/mmc | 194 | -0.000002 | 2025-12-12 14:30:03 | 1,064 | 2.819894 | 2.832781 | 0.978989 | 0.012887 | 1.853792 | 1.840905 | 1.853792 | -41.061499 | 2.236024 | 2.272784 | 3.938657 | -41.58762 | 0.001038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.094762316563585, 4.33936337026e-05, -5.61314605125e-05], [-2.0455065993431942, 3.550375790860029, 0.0019713080879305], [-0.0037618933326215, -0.0058314862383971, 15.044326894571624]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.154458348622742, -0.0007110724744610814, -0.00016878115971038902], [-2.075981786603207, 3.5992534505519926, 0.0024776648386173944], [-0.0042518894530909415, -0.0038167638430519958, 14.73918548830172]], "pbc": [true, t... | 2.815822 | 3.938657 | [
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mtgn_3621925_Al1Ga1Br4 | Al1 Ga1 Br4 | Al2 Ga2 Br8 | I-4 | 82 | 0.00229 | 2025-12-12 14:34:53 | 1,064 | 1.910712 | 1.897055 | 1.87721 | 0.013657 | 0.019845 | 0.033502 | 0.033502 | -18.908224 | 0.004475 | 0.004349 | 0.004155 | -18.953148 | 0.044408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.060719190540498, -0.0041304586491936, -3.3676691736756283], [-2.014256137204153, 5.759468754755995, -3.495401920087561], [-0.0901643915697481, -0.1028255339204565, 6.901682881419142]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.190750359437201, 5.284047560404851e-05, -3.449550694274924], [-2.0576603850632105, 5.897063597064712, -3.588201276916771], [-0.009610129727478158, 0.004763509983752059, 7.218341251032555]], "pbc": [true, true, true], ... | 0.004326 | 0.004475 | [
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mtgn_675170_Y3In2Au1 | Y3 In2 Au1 | Y3 In2 Au1 | P4/mmm | 123 | 0.000007 | 2025-12-12 14:28:52 | 1,064 | 4.450615 | 4.450549 | 5.319663 | 0.000066 | 0.869114 | 0.869048 | 0.869114 | -31.320803 | 4.23464 | 4.233826 | 2.426235 | -31.892914 | 0.002383 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6077380777835866, -0.0001616723800674, 0.0001181961602085], [0.0003053000732691, 3.6079793298682277, 6.6727609783e-06], [0.0004177705773879, -0.0006294257037357, 11.504034435690496]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5887997268106506, -0.0002984448413899319, 9.048835095698502e-06], [0.00016607449823402212, 3.5893735060458076, 1.1134444111761954e-05], [6.830692810378091e-05, -0.000636676879809136, 12.041385123033818]], "pbc": [true... | 3.631567 | 4.23464 | [
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mtgn_3534984_V2S2F2 | V2 S2 F2 | V6 S6 F6 | R-3m | 166 | 0.032341 | 2025-12-12 14:23:22 | 1,064 | 3.943139 | 3.696534 | 2.834387 | 0.246605 | 0.862147 | 1.108752 | 1.108752 | -38.101786 | 1.073472 | 0.892728 | 0.199373 | -38.818214 | 0.119069 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.957551787141581, 0.0213090262258654, 0.4221700249253619], [1.464434779517822, 2.570633625586141, 0.4214251609781259], [-0.1318892302839559, -0.0793706728743064, 11.347806992024017]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2259827164161274, 0.0020713875288936516, 0.4557983477802355], [1.5787928139082272, 2.8132343222371046, 0.45603680681480835], [-0.26607454152403837, -0.15594365247717037, 13.321404484622247]], "pbc": [true, true, true]... | 0.721858 | 1.073472 | [
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mtgn_3656387_Mg3Sc3Hg2 | Mg3 Sc3 Hg2 | Mg3 Sc3 Hg2 | Pm | 6 | 0.003107 | 2025-12-12 14:17:22 | 1,064 | 4.128243 | 3.811077 | 4.320946 | 0.317166 | 0.509869 | 0.192703 | 0.509869 | -25.551683 | 3.414043 | 3.707574 | 4.281632 | -26.336239 | 0.01553 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.823676369757542, 0.0057692225224152, 0.0003070486685192], [-0.0060168988891504, 5.013908439465648, -3.361251973903197], [-0.0002654458288265, -0.0102883605147003, 6.910439236424775]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.921425573350137, 0.005952517975929494, 0.0002449274217387556], [-0.00590548540074364, 5.023194287540635, -3.517069540738333], [-0.0003448421514012596, -0.036321529465833884, 7.191926489163016]], "pbc": [true, true, tr... | 3.801083 | 4.281632 | [
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mtgn_3303706_Mg3Sc3Pt2 | Mg3 Sc3 Pt2 | Mg3 Sc3 Pt2 | P-62m | 189 | 0.000007 | 2025-12-12 14:10:18 | 1,064 | 5.223028 | 3.007727 | 3.015687 | 2.215301 | 0.00796 | 2.207341 | 2.215301 | -40.731868 | 4.51873 | 4.239814 | 4.217116 | -41.430969 | 0.006263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.291166511970489, 0.0001328615753543, 3.80170664193e-05], [5.76163530506e-05, 6.431727167446175, -3.718511366093017], [-0.0001799250594585, 0.0047242548103302, 7.429027547054405]], "pbc": [true, true, true], "a": 3.291... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3594194528082393, 0.00016992859100644736, 3.909144198003904e-05], [0.00012694797916782728, 6.526668831415296, -3.77233007450754], [-0.00018246119955540342, 0.00450516172309649, 7.536049585233067]], "pbc": [true, true,... | 4.32522 | 4.51873 | [
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-0.0176156... | 6 | 6 | 0.916237 | 2.318021 | 0.797355 | 2.142244 | mattergen | mattergen_base |
mtgn_863027_Li1Pd1Br4 | Li1 Pd1 Br4 | Li1 Pd1 Br4 | P-1 | 2 | 0.001317 | 2025-12-12 15:30:50 | 1,064 | 2.601408 | 2.401323 | 3.020519 | 0.200084 | 0.619196 | 0.419111 | 0.619196 | -17.694845 | 0.65774 | 0.7479 | 0.467585 | -17.76071 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7037494604349273, 0.0216705773655278, -0.9635346573271152], [-0.7553412665153832, 5.7520226498681195, -3.0203898450527835], [-0.1135690379014618, -0.2666532170464384, 7.083604740596388]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8126232785400638, 0.134957510081758, -0.8862118318656074], [-0.664658194147595, 5.862909034314109, -3.0200894575425163], [0.20024773043524383, 0.11718170337488705, 7.7423640563256075]], "pbc": [true, true, true], "a":... | 0.624408 | 0.7479 | [
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0.06754... | 6 | 6 | 0.156479 | 0.043385 | 0.210677 | 0.094678 | mattergen | mattergen_base |
mtgn_3585509_Hf2V2N2 | Hf2 V2 N2 | Hf2 V2 N2 | P4/nmm | 129 | 0.000002 | 2025-12-12 15:13:23 | 1,064 | 2.84364 | 2.843691 | 3.808394 | 0.000052 | 0.964703 | 0.964755 | 0.964755 | -61.983288 | 2.408814 | 2.408419 | 4.025043 | -62.303795 | 0.018753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1655168657723878, -0.0004096855734708, 0.0037523052486772], [0.0010142664676898, 3.1654426669298306, -0.0007814253814304], [-0.008803441643504, 0.001975728607399, 7.273844541553764]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1792955514848336, -0.0007160637223622817, 0.003913248574302382], [0.0007142301144743096, 3.1792646420531736, -0.0008633793903587262], [-0.008731391720486455, 0.0018495624915725601, 7.487191716267791]], "pbc": [true, t... | 2.947425 | 4.025043 | [
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mtgn_987722_Te4I2 | Te4 I2 | Te8 I4 | C2/m | 12 | 0.00075 | 2025-12-12 17:00:29 | 1,064 | 5.505635 | 3.960019 | 5.119042 | 1.545616 | 1.159022 | 0.386594 | 1.545616 | -15.889235 | 0.565348 | 1.370385 | 0.642874 | -15.71529 | 0.028156 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.037116080020274, 0.0014897087392918, 1.0895627354334747], [1.1653283075690999, 7.611483712723081, 3.727525265871624], [0.098988335605108, 0.0145248945008789, 7.681195709192933]], "pbc": [true, true, true], "a": 4.1815... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.176175472892545, 0.004654056321069487, 1.1297612267170931], [1.16002973937786, 8.25185700167127, 4.055846594102927], [0.16707811337028125, 0.32802449490538943, 7.725978435648949]], "pbc": [true, true, true], "a": 4.32... | 0.859536 | 1.370385 | [
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0.107634887117... | 1 | 1 | 1.198902 | 1.076916 | 1.980392 | 1.294682 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3425837_Na2Ag2Au2 | Na2 Ag2 Au2 | Na4 Ag4 Au4 | Imma | 74 | 0.000001 | 2025-12-12 15:08:30 | 1,064 | 1.80118 | 2.219835 | 3.591239 | 0.418655 | 1.371404 | 1.790059 | 1.790059 | -16.157087 | 3.214226 | 3.024842 | 1.652452 | -16.344929 | 0.001056 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.800854658907027, -0.0066914010459508, 2.7604829822558123], [1.5952063314837341, 4.5264279919368535, 2.7616689062009385], [-0.0028908576630843, -0.0040295202653926, 5.515089595685484]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.917606812120463, 0.005007870508453321, 2.821893229613385], [1.6447972337179064, 4.633681335927833, 2.823773339422739], [-0.003255896459828832, -0.0035190733080573177, 5.638277363585971]], "pbc": [true, true, true], "a... | 2.630507 | 3.214226 | [
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-0.00927634... | 6 | 6 | 0.410628 | 1.17344 | 0.412811 | 1.184791 | mattergen | mattergen_base |
mtgn_631510_Cs2Bi2Pt2 | Cs2 Bi2 Pt2 | Cs4 Bi4 Pt4 | C2/m | 12 | -0.000076 | 2025-12-12 15:24:11 | 1,064 | 3.02074 | 3.246678 | 2.729919 | 0.225939 | 0.516759 | 0.290821 | 0.516759 | -23.579985 | 4.442687 | 1.623798 | 0.63848 | -23.594122 | 0.021843 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.709331749848098, 0.0057247606971073, -0.0021400046126192], [-2.3384088790216064, 6.2974688438270245, -0.9520066193187505], [-0.0081993176223991, 0.1137384182688645, 6.95745698900998]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.711438278495218, -0.002786020298855868, 0.001718954154183831], [-2.3514443217553476, 6.442260344512353, -0.7677189322361793], [-0.003239359352022152, 0.3837156087535399, 7.355747135310372]], "pbc": [true, true, true],... | 2.234989 | 4.442687 | [
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mtgn_3423768_Ti1F7 | Ti1 F7 | Ti1 F7 | P1 | 1 | 0.014852 | 2025-12-12 15:57:48 | 1,064 | 0.990085 | 1.219937 | 1.410336 | 0.229853 | 0.190398 | 0.420251 | 0.420251 | -35.538813 | 1.4069 | 0.587407 | 0.166272 | -36.869488 | 0.059677 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.542897333517909, 0.0143969587173431, -3.6388535172299967], [-1.8053030361365632, 4.27754352672984, -2.1139409585222237], [-1.0038394139686337, -0.1724657497325718, 6.383281222143807]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.821507405580704, -0.15220333017798976, -3.859035104029329], [-1.9468209230250526, 4.466278206588799, -2.123383570472379], [-1.001626186548994, 0.0679236612912879, 6.844860772367517]], "pbc": [true, true, true], "a": 6... | 0.720193 | 1.4069 | [
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mtgn_3270450_Cs2Ni2S2 | Cs2 Ni2 S2 | Cs2 Ni2 S2 | P2_1/m | 11 | 0.009248 | 2025-12-12 15:34:06 | 1,064 | 2.345826 | 2.54371 | 2.441215 | 0.197885 | 0.102495 | 0.095389 | 0.197885 | -24.893121 | 0.145599 | 0.075913 | 0.106914 | -25.411833 | 0.02003 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9895083684348576, -0.0060037989394515, 0.0028154681778346], [0.0107719147795797, 6.1018997277263765, 1.7984944856606258], [0.0093025224202318, 0.0763689702761507, 7.0123777375199525]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.013140712828441, -0.0059583586979630706, -0.0005947067590182815], [0.009326594702348869, 6.083066374762855, 1.6757811751886247], [0.003097547202145256, -0.0701068361241146, 7.0351216576754885]], "pbc": [true, true, tr... | 0.109475 | 0.145599 | [
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mtgn_3660903_Ce2S2I2 | Ce2 S2 I2 | Ce6 S6 I6 | R-3m | 166 | -0.002513 | 2025-12-12 16:42:12 | 1,064 | 2.109611 | 2.116115 | 2.25598 | 0.006504 | 0.139864 | 0.146368 | 0.146368 | -33.326335 | 0.276876 | 0.268038 | 0.129788 | -33.651222 | 0.042185 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.617434414883531, 0.0028939584541358, 0.0035243741744807], [-2.3135506360349187, 3.8930785134169605, -0.9070809107063504], [0.0005295570595822, -0.1262324771420119, 11.186161602655572]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.680259277965281, 0.004113937677496023, 0.0013307177545585926], [-2.343594720108706, 3.947730919423182, -0.9192091195874771], [-0.005374741684869649, -0.017466201970612282, 11.824750537945976]], "pbc": [true, true, tru... | 0.224901 | 0.276876 | [
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0.052765... | 6 | 6 | 0.121187 | 0.048686 | 0.122683 | 0.058014 | mattergen | mattergen_base |
mtgn_2845444_Mg2Nb1Al1N4 | Mg2 Nb1 Al1 N4 | Mg4 Nb2 Al2 N8 | I-4 | 82 | 0.009022 | 2025-12-12 15:54:23 | 1,064 | 2.499931 | 2.505046 | 2.532758 | 0.005115 | 0.027711 | 0.032827 | 0.032827 | -58.894436 | 0.0074 | 0.007465 | 0.007798 | -58.363049 | 0.003773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.284404067488425, 0.0011328287410432, -1.9924416409900338], [-0.9272544403322702, 4.183457591187115, -1.9917504120985496], [-0.0047549199312703, -0.0071062109250456, 5.592582847493994]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.276652070435016, 0.0015003317013707821, -1.9893070066086214], [-0.9251254252085818, 4.175588945067254, -1.9884225563771611], [0.03576264369602795, 0.043628952678509574, 5.670919842975243]], "pbc": [true, true, true], ... | 0.007554 | 0.007798 | [
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0.00340... | 6 | 6 | 0.17797 | -0.028482 | 0.167246 | -0.038868 | mattergen | mattergen_base |
mtgn_773525_Ca3Cd1Hg4 | Ca3 Cd1 Hg4 | Ca9 Cd3 Hg12 | R-3m | 166 | -0.000069 | 2025-12-12 15:14:18 | 1,064 | 1.869012 | 1.923139 | 2.977005 | 0.054126 | 1.053866 | 1.107993 | 1.107993 | -10.889519 | 5.51128 | 5.887433 | 3.477723 | -11.771462 | 0.00768 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.980182418945635, -0.0039310150405817, 1.4511334922177026], [2.2677655671201724, 4.4389359317471735, 1.4511433594764411], [-0.068506536694796, -0.0436239708777102, 9.116429214805244]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.07895521882387, -0.002047603546577073, 1.5148773883038293], [2.314525363435473, 4.520830893098344, 1.5147890457024542], [0.024884793040812203, 0.013278912511096419, 9.192441410903353]], "pbc": [true, true, true], "a":... | 4.958812 | 5.887433 | [
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0.01920... | 6 | 6 | 1.252223 | 1.665811 | 1.251447 | 1.65332 | mattergen | mattergen_base |
mtgn_3661798_Hf2Ti2Sb2 | Hf2 Ti2 Sb2 | Hf2 Ti2 Sb2 | P4/nmm | 129 | 0.000019 | 2025-12-12 16:34:45 | 1,064 | 4.682219 | 4.685373 | 5.275227 | 0.003153 | 0.589855 | 0.593008 | 0.593008 | -46.67957 | 2.832097 | 2.83558 | 1.523261 | -47.009129 | 0.019669 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.868188429067608, -0.0073570659637998, 0.0015807321537493], [0.0073837255476618, 3.866824198911695, 0.0030102141435903], [-0.0082902860718338, -0.0092471092280739, 7.807436698545971]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9735584572864595, -0.007571047476650233, 0.0023307806644259094], [0.007572349208280715, 3.9724942033505735, 0.003296008967259606], [-0.00697044227012181, -0.008856623972900437, 7.6815807387545245]], "pbc": [true, true... | 2.39698 | 2.83558 | [
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mtgn_3149755_Mg2Cd1In1Pd4 | Mg2 Cd1 In1 Pd4 | Mg6 Cd3 In3 Pd12 | R-3m | 166 | 0.000593 | 2025-12-12 17:07:34 | 1,064 | 2.656547 | 2.849068 | 2.839306 | 0.192521 | 0.009762 | 0.182759 | 0.192521 | -32.102699 | 0.923116 | 1.062821 | 1.281194 | -32.456894 | 0.007324 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.346297342873234, -0.0030089768469493, 1.2953485274421077], [1.9709004715025298, 3.873138048434397, 1.2970966388314469], [-0.0159758111163726, -0.0133532548870884, 7.820732851125153]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3937680196189985, 0.0018822742357839373, 1.3277015125776968], [1.9968480839735308, 3.9130819080531554, 1.3293733340869698], [0.0016946818653169246, -0.002768718043356458, 7.95596575210103]], "pbc": [true, true, true],... | 1.089043 | 1.281194 | [
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mtgn_3580921_Ti1Cr1I6 | Ti1 Cr1 I6 | Ti2 Cr2 I12 | C2 | 5 | -0.000218 | 2025-12-12 16:19:33 | 1,064 | 2.741441 | 2.725672 | 2.891075 | 0.01577 | 0.165403 | 0.149634 | 0.165403 | -29.300233 | 0.736547 | 0.708651 | 0.292089 | -31.583017 | 0.047597 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.63988554673213, -0.0100185057830734, -0.9592127453538722], [-3.532941715538174, 5.617420394912262, -0.9816259170542074], [-0.043967109426844, -0.0776460362315385, 7.060277487213249]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.995922986533164, -0.0003290902170440718, -0.9927805317530469], [-3.714319377080928, 5.926446199527231, -1.0202023252215302], [0.008995619085806915, 0.014711273399638243, 7.694379314225062]], "pbc": [true, true, true],... | 0.579095 | 0.736547 | [
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0.07050929843... | 6 | 6 | 0.140767 | 0.019661 | 0.175938 | 0.079162 | mattergen | mattergen_base |
mtgn_3572715_Cu1Mo1F6 | Cu1 Mo1 F6 | Cu1 Mo1 F6 | P312 | 149 | 0.001271 | 2025-12-12 15:26:15 | 1,064 | 1.355034 | 1.667942 | 1.351432 | 0.312908 | 0.31651 | 0.003602 | 0.31651 | -41.863126 | 2.200867 | 2.986525 | 2.191157 | -39.306725 | 0.048983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.333504843486461, 0.0640475496279429, -2.3345307150893135], [-0.1429499788539906, 4.77267181957172, -0.0889718587856233], [-0.1378133692314681, 0.0685026036206516, 4.920429245261686]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.47490548323053, -0.03952631125256621, -2.247683350963833], [-0.3287651484174799, 4.81941175231655, -0.20512528759686008], [0.006541748654122736, -0.0373333552529615, 5.013607004924262]], "pbc": [true, true, true], "a"... | 2.459516 | 2.986525 | [
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mtgn_2926037_Mg3Zn1Au4 | Mg3 Zn1 Au4 | Mg6 Zn2 Au8 | I4/mmm | 139 | 0.000009 | 2025-12-12 16:37:56 | 1,064 | 5.933234 | 6.120833 | 4.436316 | 0.187599 | 1.684517 | 1.496918 | 1.684517 | -22.668033 | 2.961142 | 3.317212 | 2.123181 | -23.142223 | 0.00173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.309724179530529, -0.0176977131725554, -1.500460269360097], [-0.5654856550784557, 4.273998096840226, -1.4979045984102553], [0.141849249888793, 0.1573679913090526, 7.337938257869497]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4096285355595395, 0.01002733951953058, -1.5358077703659554], [-0.550796199070275, 4.377305975261235, -1.5335339753273938], [0.06091300136997705, 0.06492359399189782, 7.268953818714614]], "pbc": [true, true, true], "a"... | 2.800512 | 3.317212 | [
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0.02496028334... | 6 | 6 | 0.159831 | 0.232628 | 0.128663 | 0.230263 | mattergen | mattergen_base |
mtgn_3298725_O2F4 | O2 F4 | O4 F8 | Cmcm | 63 | 0.013354 | 2025-12-12 14:56:28 | 1,064 | 1.33888 | 1.334391 | 1.713973 | 0.004489 | 0.379582 | 0.375093 | 0.379582 | -16.986971 | 0.00056 | 0.000562 | 0.002246 | -17.4697 | 0.020383 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4628243201504607, 0.3280219627247792, -0.0062983807047091], [0.3549244697656374, 3.444739504418066, 0.030555288622468], [-0.0150129886456985, -0.0061192374506507, 8.235348551814786]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.871460061900736, 0.5226829713672045, -0.005485712988273839], [0.5523096429495253, 3.846914163654387, 0.04241926381715054], [-0.01708608486090927, 0.022417513414148486, 8.271199448436741]], "pbc": [true, true, true], "... | 0.001123 | 0.002246 | [
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mtgn_3669913_Te2Pd2Br2 | Te2 Pd2 Br2 | Te2 Pd2 Br2 | Pmmn | 59 | -0.000021 | 2025-12-12 15:08:43 | 1,064 | 4.567967 | 2.089234 | 3.769509 | 2.478734 | 1.680276 | 0.798458 | 2.478734 | -22.291297 | 0.402772 | 0.390765 | 0.769026 | -22.154394 | 0.061844 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7633832175353743, -0.0010244554668682, -0.0023456728837494], [-0.0012757048695589, 5.619026124096596, -0.0058659697505963], [0.003343908742442, 0.0040711937538319, 7.377882044055253]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8336114469305134, -0.00011454755195993873, -0.004053671834386122], [0.0001265165458225918, 5.573727502146955, -0.0036857751973662554], [0.0006949025385497216, 0.007312308481064695, 8.333148812638088]], "pbc": [true, t... | 0.520854 | 0.769026 | [
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0.102... | 6 | 6 | 0.446785 | 0.307616 | 0.645814 | 0.367724 | mattergen | mattergen_base |
mtgn_1319077_K1Ca1Sb2Au2 | K1 Ca1 Sb2 Au2 | K1 Ca1 Sb2 Au2 | P-3m1 | 164 | 0.000008 | 2025-12-12 15:42:52 | 1,064 | 4.860868 | 4.862152 | 3.26151 | 0.001284 | 1.600642 | 1.599358 | 1.600642 | -21.564658 | 1.397045 | 1.391195 | 0.142296 | -21.65909 | 0.032015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.593251316495862, -0.0018219071875623, 0.0009630166827814], [-2.2944103507846356, 3.978539772720481, -0.0003344717858603], [-0.0025930766540231, 0.0003068783572784, 9.442001816321037]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.739754398079231, -0.002444970616605912, 0.0010154873100489902], [-2.3680803781365496, 4.105891869681841, -0.0006505263076407326], [-0.0024745968887415017, -0.0004344891280395984, 9.017433761291214]], "pbc": [true, tru... | 0.976845 | 1.397045 | [
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0.03223792... | 6 | 6 | 0.169797 | 0.492291 | 0.150588 | 0.427632 | mattergen | mattergen_base |
mtgn_3651780_Cs1Au1Cl4 | Cs1 Au1 Cl4 | Cs2 Au2 Cl8 | Immm | 71 | 0.002682 | 2025-12-12 16:01:48 | 1,064 | 1.74598 | 2.126788 | 2.056422 | 0.380808 | 0.070365 | 0.310443 | 0.380808 | -17.105421 | 0.00673 | 0.015023 | 0.013154 | -17.160706 | 0.010179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.130812387886687, 0.0033903872717789, -2.2590086460614764], [-3.504886276452788, 5.970748076118427, -1.0098707856697664], [0.0134021490933438, 0.0996448199033896, 6.994037401756879]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.308899026223135, 0.001933071117828342, -2.341129910851655], [-3.648092169842673, 6.098468961132777, -1.0914798464605462], [-0.010363214914965509, 0.025634500561834014, 7.193344077703875]], "pbc": [true, true, true], "... | 0.011635 | 0.015023 | [
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mtgn_3161182_Te4Pb2 | Te4 Pb2 | Te4 Pb2 | P-3m1 | 164 | 0.008648 | 2025-12-12 16:51:57 | 1,064 | 5.868569 | 6.296689 | 7.054766 | 0.428121 | 0.758077 | 1.186197 | 1.186197 | -20.460394 | 6.035279 | 6.483733 | 6.198647 | -21.166241 | 0.008893 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.735520017038274, -0.0026866392324779, 0.0029403913753233], [-2.365252690170457, 4.110362511770218, 0.0124018595561236], [-0.0035965962795214, 0.0347582169930103, 10.169887730078223]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.635066545714474, -0.0025389116864888467, 0.002450967958733247], [-2.315004022185001, 4.015412138740452, -0.00020712658025310752], [-0.005126144913096711, -0.0018679930140584403, 11.133806555449532]], "pbc": [true, tru... | 6.23922 | 6.483733 | [
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0.08334911... | 1 | 1 | 1.535791 | 0.876209 | 1.594021 | 0.988781 | mattergen | mattergen_base |
mtgn_610933_Rb2Te1S3 | Rb2 Te1 S3 | Rb4 Te2 S6 | Cm | 8 | 0.00097 | 2025-12-12 15:47:47 | 1,064 | 2.134591 | 2.186278 | 2.307973 | 0.051686 | 0.121695 | 0.173381 | 0.173381 | -21.750944 | 0.008948 | 0.010497 | 0.011764 | -21.886433 | 0.015184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.172208641432844, -0.1331946733061395, -2.7114714366081727], [-1.149915400919649, 4.4693723935818905, -1.2359820137262296], [0.0649741879300779, 0.0809673843985628, 7.727119386336729]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.189836662469733, -0.0255118266878597, -2.7654382492009137], [-1.090802077613138, 4.582016989756324, -1.301210818575852], [0.0596672201859073, 0.008748851888353863, 7.868641801564508]], "pbc": [true, true, true], "a": ... | 0.010403 | 0.011764 | [
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mtgn_3299369_Cs2P2H2 | Cs2 P2 H2 | Cs4 P4 H4 | C2/m | 12 | 0.000292 | 2025-12-12 15:30:35 | 1,064 | 2.282087 | 2.039835 | 2.230072 | 0.242252 | 0.190237 | 0.052015 | 0.242252 | -21.147355 | 0.053109 | 0.026987 | 0.046052 | -21.361429 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.344185943343003, -0.1033541591700131, 2.178765480939435], [0.9228529101810843, 4.1969648750997886, 1.8827116668124446], [0.0879513823295976, -0.1521657183954771, 6.939661507752019]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.284797844789734, 0.18221532865105053, 1.949904157264823], [1.0017715958323485, 4.466375920663309, 1.9905804967238008], [-0.12923768674224867, 0.11538283543201464, 6.831518213369026]], "pbc": [true, true, true], "a": 6... | 0.04205 | 0.053109 | [
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-... | 6 | 6 | 0.381508 | 0.201512 | 0.404362 | 0.202366 | mattergen | mattergen_base |
mtgn_987885_Nb2Ge3Sb1 | Nb2 Ge3 Sb1 | Nb2 Ge3 Sb1 | P4mm | 99 | 0.002933 | 2025-12-12 16:02:37 | 1,064 | 4.73135 | 4.731169 | 5.643288 | 0.000181 | 0.912119 | 0.911938 | 0.912119 | -39.858088 | 1.156795 | 1.156617 | 2.038652 | -39.714428 | 0.008746 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.621220885387674, 0.0013221139408047, -0.0006277135418103], [-0.0012894101149977, 3.621342404046661, -0.0002909468488652], [0.0013827432070244, 0.000817945211654, 8.192819259109738]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6738930790246056, 0.0013280862061869562, -0.0006990756887242599], [-0.0013213724227231847, 3.673951755280139, -0.00020234811391940414], [0.0012410999548856762, 0.0010360818582873872, 8.197068100753821]], "pbc": [true,... | 1.450688 | 2.038652 | [
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0.14670626... | 6 | 6 | 0.758536 | 2.003132 | 0.773934 | 2.06267 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_647666_Ru2I6 | Ru2 I6 | Ru2 I6 | P-62m | 189 | 0.002485 | 2025-12-12 16:44:22 | 1,064 | 4.371782 | 3.255165 | 3.252587 | 1.116617 | 0.002578 | 1.119195 | 1.119195 | -28.125752 | 0.769206 | 0.542123 | 0.539371 | -28.321545 | 0.01545 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.239113425111871, -0.0042870411938312, 0.0068356627746498], [0.006633598828538, 6.095695608900249, -3.5064617212069242], [-0.0031808620673932, -0.0134726310605462, 7.032634256169537]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.396134580713297, -0.004644267018057815, 0.005080641821627928], [0.007559355368035918, 6.17170851910128, -3.549688740827128], [-0.00538207669624163, -0.013237473293932, 7.120029165220436]], "pbc": [true, true, true], "... | 0.6169 | 0.769206 | [
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0.1093938... | 6 | 6 | 0.180098 | 0.08916 | 0.188986 | 0.10439 | mattergen | mattergen_base |
mtgn_3285370_Li1Pd1Cl4 | Li1 Pd1 Cl4 | Li1 Pd1 Cl4 | P-1 | 2 | -0.000105 | 2025-12-12 15:28:18 | 1,064 | 2.422811 | 2.637606 | 2.22905 | 0.214796 | 0.408556 | 0.19376 | 0.408556 | -19.53482 | 0.325593 | 0.25762 | 0.500864 | -19.672203 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5287696177408163, -0.0166914007370197, -0.8965234163723735], [-0.7463048897199994, 5.596865195444167, -2.5991806547707546], [-0.0798764301479645, -0.2504452970294442, 6.523367153825929]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6198023963790718, 0.009068285993889156, -0.7814453185190742], [-0.8211164808862711, 5.579590002069471, -2.6476425324536814], [0.3171376896431253, 0.09361397745354381, 7.270175834115462]], "pbc": [true, true, true], "a... | 0.361359 | 0.500864 | [
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0.0435... | 6 | 6 | 0.25061 | 0.075452 | 0.372946 | 0.124741 | mattergen | mattergen_base |
mtgn_3394775_Mg3Ta1N4 | Mg3 Ta1 N4 | Mg6 Ta2 N8 | I4/mmm | 139 | null | 2025-12-12 14:54:59 | 1,064 | 2.955446 | 3.003595 | 3.33653 | 0.048149 | 0.332935 | 0.381084 | 0.381084 | -56.397667 | 1.526978 | 1.680769 | 2.447393 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9511116020246293, 0.0013434429647947, -1.726570878690418], [-0.7571519854003828, 3.8777870085444053, -1.727094696523667], [-0.0196249803301408, -0.023372952696489, 5.336727623227029]], "pbc": [true, true, true], "a": ... | null | 1.885047 | 2.447393 | null | [
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0.0854081... | null | 6 | null | null | 0.129476 | -0.04402 | mattergen | mattergen_base |
mtgn_3544055_Hf2V2Sb2 | Hf2 V2 Sb2 | Hf4 V4 Sb4 | I4/mmm | 139 | 0.00702 | 2025-12-12 15:11:27 | 1,064 | 4.534285 | 4.522586 | 4.148889 | 0.011698 | 0.373697 | 0.385395 | 0.385395 | -47.945266 | 3.799453 | 3.776346 | 3.689469 | -48.212177 | 0.04724 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.884908785806827, 0.000606504174614, -1.0267696150984822], [-0.2701375084902985, 3.875371097400666, -1.0254626497850705], [-0.092380503476838, -0.1002923128181021, 7.509109140877504]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8106572453747085, -0.0002007613873740059, -1.007377611319829], [-0.2658356790654977, 3.8013544824906593, -1.0063505141615017], [0.041036588403287444, 0.042099935213870725, 7.865684599369205]], "pbc": [true, true, true... | 3.755089 | 3.799453 | [
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0.0295480... | 6 | 6 | 0.304599 | 3.083553 | 0.311024 | 2.898307 | mattergen | mattergen_base |
mtgn_594170_Cs2Pb4 | Cs2 Pb4 | Cs4 Pb8 | Immm | 71 | -0.00223 | 2025-12-12 15:47:15 | 1,064 | 3.869922 | 3.522835 | 3.331827 | 0.347087 | 0.191008 | 0.538094 | 0.538094 | -16.977744 | 3.889639 | 0.425637 | 0.682403 | -17.638466 | 0.022041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.683785112296042, -0.0105321247148954, -0.0012424588652754], [-2.3313344789948034, 7.169513546592756, -3.917532389241672], [0.0042235226810033, -0.0213251553441384, 7.903452768557586]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.795883978632484, -0.011739546525776872, -0.0018854468804319258], [-2.3878498732430398, 7.435617414614758, -3.9869452495181883], [0.003301037447427401, -0.01969071447019125, 8.04869961945113]], "pbc": [true, true, true... | 1.665893 | 3.889639 | [
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-0.1... | 6 | 6 | 0.771715 | 1.365402 | 0.807481 | 1.301009 | mattergen | mattergen_base |
mtgn_1289470_Rb5Cd1As2 | Rb5 Cd1 As2 | Rb10 Cd2 As4 | C2/m | 12 | -0.001468 | 2025-12-12 15:19:17 | 1,064 | 2.313933 | 2.67198 | 2.626889 | 0.358047 | 0.045091 | 0.312956 | 0.358047 | -17.182156 | 1.178383 | 0.911141 | 0.726943 | -17.89739 | 0.006541 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.199377498876554, -0.0236291753084514, -1.3801851341404159], [-1.2489971166687543, 6.492637094363008, -1.6536835700770869], [-0.0041066572917501, 0.0141044227643017, 6.817777972864541]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.20766863003227, -0.06626023860463989, -1.4144294915272646], [-1.2652783804683627, 6.511569060063863, -1.5965094450658754], [-0.028190697907461235, 0.07157098955078339, 6.825354433279069]], "pbc": [true, true, true], "... | 0.938822 | 1.178383 | [
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-0.069... | 1 | 1 | 0.456793 | 0.962422 | 0.45631 | 0.961629 | mattergen | mattergen_base |
mtgn_3148010_Ca4H2N2 | Ca4 H2 N2 | Ca8 H4 N4 | I4_1/amd | 141 | 0.000088 | 2025-12-12 16:35:15 | 1,064 | 2.432096 | 2.442745 | 2.535945 | 0.010649 | 0.0932 | 0.103849 | 0.103849 | -37.395661 | 0.017002 | 0.017358 | 0.020407 | -37.844944 | 0.000567 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.500444442459326, 0.0025632704398636, -1.9211164515246044], [-0.8218548485542937, 4.425633896779388, -1.9193730143999272], [0.0058554608437922, 0.0044024923477567, 6.245454274236987]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4892144070610005, 0.0025430447536438894, -1.916358990151221], [-0.8197808203331539, 4.414604283915961, -1.9145335457205963], [0.03711102870138729, 0.04211109618944456, 6.303292601413497]], "pbc": [true, true, true], "... | 0.018255 | 0.020407 | [
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0.0582892... | 6 | 6 | 0.486363 | 1.202376 | 0.49483 | 1.187945 | mattergen | mattergen_base |
mtgn_3161955_K1Ba1Tl4 | K1 Ba1 Tl4 | K2 Ba2 Tl8 | Imm2 | 44 | 0.000119 | 2025-12-12 15:23:49 | 1,064 | 4.677918 | 5.453508 | 5.297128 | 0.77559 | 0.15638 | 0.61921 | 0.77559 | -13.340958 | 3.369469 | 2.494724 | 2.630888 | -13.923916 | 0.018104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.875695886545445, -2.16543451176e-05, 2.088493692442457], [2.2733066419109655, 6.228191529543656, 1.4193298078893695], [-0.0231626905432798, -0.0739740602627551, 6.779626361721096]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9264385027595, 0.0012217070523040236, 2.1131785833680685], [2.2662941566182107, 6.399000136671564, 1.5116673822871463], [-0.059997501377406, 0.00026975575067314685, 6.945346902640112]], "pbc": [true, true, true], "a":... | 2.831694 | 3.369469 | [
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-0.0... | 6 | 6 | 0.692879 | 2.499286 | 0.69717 | 2.359755 | mattergen | mattergen_base |
mtgn_799166_Co2S2I2 | Co2 S2 I2 | Co2 S2 I2 | Pmmn | 59 | 0.0101 | 2025-12-12 16:15:09 | 1,064 | 4.186718 | 2.53649 | 3.875174 | 1.650229 | 1.338684 | 0.311544 | 1.650229 | -26.833502 | 1.456953 | 3.638197 | 1.140865 | -27.008747 | 0.036168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5436426500348106, -6.29388154749e-05, 0.0015094116613612], [0.0005844138215497, 4.34533248248012, -0.0011521075789676], [0.001405783864156, 0.0025887115937433, 8.794259148595428]], "pbc": [true, true, true], "a": 3.54... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.504929390581705, -0.0002676897685149061, 0.0009913487217174436], [0.00034001977324022196, 4.432700169849497, 0.0005320397824249382], [-0.0002867872782171939, 0.0063559005382957685, 9.36701025569429]], "pbc": [true, tr... | 2.078672 | 3.638197 | [
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0.077681791... | 6 | 6 | 0.612246 | 0.203353 | 0.694508 | 0.213993 | mattergen | mattergen_base |
mtgn_3325644_Re1Hg1F6 | Re1 Hg1 F6 | Re1 Hg1 F6 | P312 | 149 | 0.003026 | 2025-12-12 16:52:41 | 1,064 | 0.934636 | 0.951206 | 0.576859 | 0.016569 | 0.374347 | 0.357777 | 0.374347 | -37.780905 | 0.600287 | 0.58326 | 1.79108 | -38.92347 | 0.061972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.014633841594525, -0.0044923791901647, -0.0054458237325641], [-2.5060766629692357, 4.333384842278425, 0.0025109211990419], [-0.0114161552167218, -0.0150623091349281, 7.196807056458337]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.548244022227189, -0.0043165483868964965, -0.004987071550003606], [-2.772185400438209, 4.798014074970964, -0.002088613904681636], [-0.010895370574005685, -0.02401978872750513, 8.109314202238576]], "pbc": [true, true, t... | 0.991542 | 1.79108 | [
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mtgn_3641652_Hf2Ti2Re2 | Hf2 Ti2 Re2 | Hf4 Ti4 Re4 | Imma | 74 | -0.000004 | 2025-12-12 16:41:45 | 1,064 | 5.175992 | 5.349382 | 5.272521 | 0.17339 | 0.076862 | 0.096528 | 0.17339 | -62.375138 | 3.473701 | 3.6679 | 3.304463 | -62.621853 | 0.00552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6354470641779475, -0.0492934465805182, -2.4459394871626854], [-3.0880589325265992, 4.233439979847086, -0.1191195554927442], [-0.0294278798867568, 0.0593174706958574, 5.2409904575505]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.70324391737602, -0.02592181439851403, -2.4564473285088355], [-3.1292745225207854, 4.282579959002204, -0.15359000639520112], [-0.0072645548301814794, 0.03561595481733339, 5.306231106957972]], "pbc": [true, true, true],... | 3.482021 | 3.6679 | [
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mtgn_3169008_Mg5Bi1Rh2 | Mg5 Bi1 Rh2 | Mg10 Bi2 Rh4 | I4/mmm | 139 | -0.001062 | 2025-12-12 16:24:32 | 1,064 | 5.206425 | 5.148705 | 2.791203 | 0.05772 | 2.357501 | 2.415221 | 2.415221 | -28.756369 | 1.185689 | 1.22289 | 3.529535 | -29.398643 | 0.012047 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.342728381190307, 0.0122156371482613, -1.1992488643971593], [-0.3342750321592039, 4.329641927694662, -1.200353291588652], [-0.1094342462215539, -0.1172446112885559, 8.044689817805802]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.348804222279275, 0.003497203728164638, -1.2020303912817178], [-0.3433360540609048, 4.33458484184382, -1.202732265473051], [-0.014135748835385127, -0.01314981970617121, 8.409654976640304]], "pbc": [true, true, true], "... | 1.979371 | 3.529535 | [
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0.0088... | 6 | 6 | 0.244077 | 0.239713 | 0.194697 | 0.193831 | mattergen | mattergen_base |
mtgn_992754_Ba2As2F2 | Ba2 As2 F2 | Ba4 As4 F4 | Cmcm | 63 | -0.000023 | 2025-12-12 16:39:48 | 1,064 | 1.59511 | 0.647651 | 2.291101 | 0.947458 | 1.643449 | 0.695991 | 1.643449 | -30.622241 | 0.228636 | 5.752786 | 0.071712 | -31.078129 | 0.003627 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.279815571630437, 0.0010673744025641, 1.2906420398575635], [-0.0018045585741189, 4.4074498252723835, 0.0020032635396206], [-0.0033658021322098, -0.00394630179985, 7.752252433197294]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.327250263476899, 0.0011526383509104206, 1.305109339359716], [-0.001858490019807249, 4.344892559396778, 0.002480380425625499], [-0.05713732545467711, -0.003225465913748468, 8.017260461163438]], "pbc": [true, true, true... | 2.017712 | 5.752786 | [
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-0.022924... | 6 | 6 | 0.10115 | 0.216385 | 0.116199 | 0.201769 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_863374_S1I3O4 | S1 I3 O4 | S1 I3 O4 | P1 | 1 | -0.002616 | 2025-12-12 15:27:34 | 1,064 | 2.796078 | 2.492773 | 3.106814 | 0.303305 | 0.614041 | 0.310736 | 0.614041 | -33.19905 | 0.36435 | 0.188726 | 0.603319 | -33.507431 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.599010025671779, 0.1967214634332335, 1.2828992506088694], [3.6636694614386114, 6.0976978045045, 0.8312433995690087], [1.122270254727278, -0.0914573747436684, 6.121204600972381]], "pbc": [true, true, true], "a": 5.7474... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.058302394615591, -0.14588199037161825, 0.10504253905261443], [3.438544622087216, 6.247376184693266, 0.5139208549261627], [-0.2600375342137185, 0.22676056633688352, 6.809831510772814]], "pbc": [true, true, true], "a": ... | 0.385465 | 0.603319 | [
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-0... | 6 | 6 | 0.262298 | 0.019204 | 0.271878 | 0.095014 | mattergen | mattergen_base |
mtgn_3338230_Ca3Pb3Au2 | Ca3 Pb3 Au2 | Ca3 Pb3 Au2 | P-62m | 189 | -0.000026 | 2025-12-12 16:59:34 | 1,064 | 1.867383 | 6.839633 | 6.845827 | 4.97225 | 0.006194 | 4.978444 | 4.978444 | -27.53159 | 0.7205 | 2.939895 | 2.914199 | -28.338535 | 0.007825 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7367600038804434, 0.0170350215165436, -0.0074700658932812], [-0.039557471262932, 6.986371469446017, -4.049065199432917], [0.0154496492486871, 0.012999073239824, 8.07429532930937]], "pbc": [true, true, true], "a": 3.73... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7533449838547464, 0.018504164971156242, -0.006945573868417432], [-0.0383362101872933, 7.1235920825333565, -4.125179818098125], [0.01695210137447335, 0.0151569198180193, 8.229339968808542]], "pbc": [true, true, true], ... | 2.191531 | 2.939895 | [
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0.030... | 6 | 6 | 0.457777 | 3.673127 | 0.387783 | 3.672086 | mattergen | mattergen_base |
mtgn_3518245_Mg4Sb2Rh2 | Mg4 Sb2 Rh2 | Mg4 Sb2 Rh2 | P6_3/mmc | 194 | -0.005991 | 2025-12-12 17:06:27 | 1,064 | 4.393265 | 4.391771 | 4.167183 | 0.001494 | 0.224588 | 0.226082 | 0.226082 | -32.474092 | 4.020756 | 4.01666 | 1.813923 | -33.337318 | 0.000201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.543956602901216, 0.0014918722022196, -0.0009796370337646], [-2.274335691141578, 3.933967256923957, -0.0021813158035867], [0.0017567037764977, 0.0060312382754948, 8.50558203184891]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.583024252961081, 0.0016317524304518335, -0.0009495425861623461], [-2.2937798221295616, 3.967831575595829, -0.0022427488390740504], [0.0018347470801507357, 0.006004041323041201, 8.535471778385208]], "pbc": [true, true,... | 3.28378 | 4.020756 | [
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0.02020344... | 6 | 6 | 0.139127 | 0.035813 | 0.09255 | 0.02876 | mattergen | mattergen_base |
mtgn_3684680_Co2S2Cl2 | Co2 S2 Cl2 | Co2 S2 Cl2 | Pmmn | 59 | 0.000043 | 2025-12-12 16:14:07 | 1,064 | 3.833185 | 1.448329 | 3.308221 | 2.384855 | 1.859892 | 0.524964 | 2.384855 | -28.991118 | 0.61205 | 6.164654 | 0.536587 | -29.257856 | 0.049701 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.291036310325154, -0.0007467188878328, 0.0007029133998648], [0.0010315775686221, 4.396048567960178, -0.0006501500969716], [0.0034785943280616, 0.0050057424785326, 7.491208177224016]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.273447213913571, -0.0007530560771640112, 0.0014712369829116042], [0.001048025588335534, 4.524208949983997, -3.547446948393326e-05], [0.005127991871667651, 0.006355518401999534, 8.12935113199114]], "pbc": [true, true, ... | 2.437764 | 6.164654 | [
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0.023352... | 6 | 6 | 0.940125 | 0.213464 | 0.927949 | 0.237764 | mattergen | mattergen_base |
mtgn_987136_Sn2O4 | Sn2 O4 | Sn2 O4 | Pmmn | 59 | null | 2025-12-12 15:49:47 | 1,064 | 2.462346 | 2.443946 | 2.4262 | 0.0184 | 0.017746 | 0.036145 | 0.036145 | -36.58266 | 0.021138 | 0.025921 | 0.023411 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4962606641891667, -2.86352529525e-05, 0.0004962033707844], [-0.0001269502521467, 3.6687860085211925, -0.0027900848651425], [-0.0030907519899177, 0.0036776072883325, 5.441831035319586]], "pbc": [true, true, true], "a":... | null | 0.02349 | 0.025921 | null | [
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-0.038... | null | 0 | null | null | 0.095709 | 0.009371 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_783444_Cs2Au2N2 | Cs2 Au2 N2 | Cs4 Au4 N4 | Cm | 8 | 0.006401 | 2025-12-12 16:46:06 | 1,064 | 1.733338 | 2.896126 | 1.566408 | 1.162788 | 1.329718 | 0.16693 | 1.329718 | -25.900896 | 0.527883 | 2.398134 | 1.687108 | -26.147169 | 0.089985 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.364564460419572, -0.0025335687429604, -1.028581774973894], [-0.2721549616541913, 4.801488333561329, -1.1476062102088365], [0.0317113378598012, -0.5228264154683364, 9.896715308049698]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.737235122150847, -0.00028143299139960377, -1.11683466575324], [-0.2502234434037759, 4.94496784913541, -1.062319704113297], [0.17268619472515137, 0.06966861435095655, 11.329408912145027]], "pbc": [true, true, true], "a... | 1.537709 | 2.398134 | [
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-0.024... | 6 | 6 | 0.298103 | 0.344685 | 0.305289 | 0.288753 | mattergen | mattergen_base |
mtgn_1364835_Mg2Ga1P1N4 | Mg2 Ga1 P1 N4 | Mg4 Ga2 P2 N8 | I-4 | 82 | 0.002928 | 2025-12-12 16:09:40 | 1,064 | 2.212174 | 2.218111 | 2.242815 | 0.005937 | 0.024704 | 0.03064 | 0.03064 | -51.054706 | 0.003842 | 0.0039 | 0.004169 | -51.179413 | 0.00615 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.16263887028933, -5.11102746785e-05, -2.0409699232376077], [-1.0001447441581892, 4.040875432860042, -2.0395010394672632], [0.0094529923240002, 0.0108760634520425, 5.284595768995139]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.176713125308055, -0.0005835620636007334, -2.0476777558481456], [-1.0040665465667, 4.055053199795669, -2.0462520665994464], [0.013025489849947693, 0.015371909865065914, 5.309186987255266]], "pbc": [true, true, true], "... | 0.00397 | 0.004169 | [
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-0.02... | 2 | 2 | 0.076533 | 0.025077 | 0.076231 | 0.027797 | mattergen | mattergen_base |
mtgn_3473124_K1Ni3Sb2 | K1 Ni3 Sb2 | K1 Ni3 Sb2 | P-3m1 | 164 | -0.000107 | 2025-12-12 16:25:33 | 1,064 | 3.666427 | 3.650699 | 3.783736 | 0.015728 | 0.133037 | 0.117309 | 0.133037 | -27.311304 | 2.102947 | 2.105802 | 1.034388 | -28.166084 | 0.034458 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1879711451129875, 0.0096315592339964, -0.0056634711329625], [-2.1011920722129753, 3.6159971152108183, -0.0059801247925197], [0.0059938719711302, 0.0053635622533998, 8.04020917633665]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.151433797414283, 0.010994963604671462, -0.00644287270141111], [-2.0816074986161475, 3.582356000704088, -0.006541095081806518], [0.0055034702508869335, 0.005033534556566719, 8.51318122684292]], "pbc": [true, true, true... | 1.747712 | 2.105802 | [
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0.034867... | 6 | 6 | 0.653961 | 0.237273 | 0.611276 | 0.212832 | mattergen | mattergen_base |
mtgn_3402774_Ni2Te2Cl2 | Ni2 Te2 Cl2 | Ni4 Te4 Cl4 | C2/m | 12 | 0.007352 | 2025-12-12 15:01:52 | 1,064 | 3.682521 | 3.348341 | 4.336802 | 0.33418 | 0.988461 | 0.654281 | 0.988461 | -22.919141 | 1.815808 | 1.806208 | 3.340561 | -23.80125 | 0.046154 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.352893227375656, -0.0005500141051434, -0.911712521120998], [-0.7421546565918178, 5.935024111958095, -2.7481830832843746], [-0.031962761298719, -0.2585060142929406, 6.445119632564043]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4820698919527464, -0.0030285820180347136, -0.9499855290299586], [-0.6808591839401988, 5.923753970777374, -2.5171325869799714], [-0.03288522733153527, 0.11036909074965413, 6.715609602220651]], "pbc": [true, true, true]... | 2.320859 | 3.340561 | [
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0.092404... | 6 | 6 | 0.865251 | 0.2344 | 1.207684 | 0.273755 | mattergen | mattergen_base |
mtgn_2933956_Cs4As2 | Cs4 As2 | Cs8 As4 | C2/m | 12 | 0.000033 | 2025-12-12 14:59:42 | 1,064 | 1.802197 | 2.175914 | 2.064148 | 0.373717 | 0.111766 | 0.261951 | 0.373717 | -14.507961 | 0.675065 | 0.962446 | 0.731852 | -14.601359 | 0.025811 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.04225741588298, -0.0018722859137271, -1.6405098465704662], [-2.952532824446384, 7.549522740683693, -0.4965347769570049], [0.1824003657705376, 0.0945697662205341, 9.137243945388583]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.688220769668099, -0.0031299202245746198, -1.5229934886415224], [-2.800600951468813, 7.856864609194128, -0.6278963820758788], [0.3929109228506939, 0.031416722863968356, 9.17360381061656]], "pbc": [true, true, true], "a... | 0.789788 | 0.962446 | [
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mtgn_3071283_Ba2As2Cl2 | Ba2 As2 Cl2 | Ba2 As2 Cl2 | P2_1/m | 11 | 0.001404 | 2025-12-12 16:31:33 | 1,064 | 4.385989 | 3.277447 | 2.853697 | 1.108543 | 0.42375 | 1.532292 | 1.532292 | -26.702369 | 0.4776 | 0.389175 | 0.229317 | -26.788675 | 0.004459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.084495479641377, 0.0009803872481127, 0.0001933073843128], [-0.0004470219506657, 4.362237974850198, -0.1740575220699623], [0.0010436860374586, -0.0009309629220603, 9.645167000698438]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.153285813695801, 0.0007975043681295595, -0.00013323364124324523], [-0.0006663345097219624, 4.50437079050825, -0.19579915857830285], [0.00029051082031969765, -0.0555787987701037, 9.476458760988685]], "pbc": [true, true... | 0.365364 | 0.4776 | [
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0.039151... | 6 | 6 | 0.249345 | 0.179718 | 0.250777 | 0.196385 | mattergen | mattergen_base |
mtgn_3336838_Mg2Ni2Sn2 | Mg2 Ni2 Sn2 | Mg4 Ni4 Sn4 | Ima2 | 46 | 0.000903 | 2025-12-12 15:28:18 | 1,064 | 3.408118 | 3.024388 | 3.166368 | 0.38373 | 0.14198 | 0.24175 | 0.38373 | -23.022928 | 5.648616 | 5.385752 | 5.481139 | -24.348324 | 0.005997 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.508356865389612, 0.0274073553169102, 2.6124710769592703], [2.2729289870867495, 4.4836918131128805, 1.226400108607454], [0.0131081687104305, -0.021131690417791, 5.1746192825020545]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.558432260129552, 0.0271053086937039, 2.6400676518014348], [2.2836070506787647, 4.495480992058562, 1.2638523680819005], [0.031066121734765237, 0.006499132049840769, 5.198253386232526]], "pbc": [true, true, true], "a": ... | 5.505169 | 5.648616 | [
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0.0856451... | 6 | 6 | 0.759687 | 0.378529 | 0.738411 | 0.355367 | mattergen | mattergen_base |
mtgn_814074_Ce1Zn4Cu1 | Ce1 Zn4 Cu1 | Ce1 Zn4 Cu1 | P-6m2 | 187 | 0.000263 | 2025-12-12 16:20:42 | 1,064 | 3.518243 | 4.127247 | 4.127421 | 0.609004 | 0.000174 | 0.609177 | 0.609177 | -15.572152 | 5.264602 | 4.623566 | 4.624111 | -16.607864 | 0.001629 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.196900981797396, -0.0008025144899787, 0.0005237102138045], [0.0010647834877715, 4.501244827291107, -2.5915971128246817], [-0.0005280634361386, -0.0056736885346349, 5.19413349202533]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.240993361914911, -0.0007557059522259719, 0.0004898201808803628], [0.0011741243083436175, 4.606058723354043, -2.650639664017245], [-0.0005901407890183652, -0.004646113689133876, 5.314481964046718]], "pbc": [true, true,... | 4.837426 | 5.264602 | [
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-0.0446... | 6 | 6 | 0.372372 | 1.159521 | 0.34943 | 1.026709 | mattergen | dft_band_gap |
mtgn_3045675_Ba1Ag2Sb2Pb1 | Ba1 Ag2 Sb2 Pb1 | Ba1 Ag2 Sb2 Pb1 | P-3m1 | 164 | 0.00363 | 2025-12-12 15:02:19 | 1,064 | 5.115482 | 5.111697 | 5.623228 | 0.003785 | 0.51153 | 0.507745 | 0.51153 | -21.516656 | 2.715541 | 2.718373 | 1.849889 | -21.841188 | 0.015855 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8497081702230584, -0.0017449546350762, 0.0005005565200037], [-2.4242587235756052, 4.199976687533915, 0.000406875515738], [-0.001578106064657, 0.0006694367553966, 8.385018120073923]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8403521112565056, -0.0007024311834069119, 0.0007339271163739952], [-2.418681325308045, 4.192769020907583, -7.028890047072545e-06], [-0.0013411729197352939, 8.935445618260574e-05, 8.798996483025993]], "pbc": [true, tru... | 2.427934 | 2.718373 | [
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0.022... | 6 | 6 | 0.321378 | 1.132306 | 0.28418 | 1.179153 | mattergen | mattergen_base |
mtgn_2865356_Rh1Pb1F6 | Rh1 Pb1 F6 | Rh1 Pb1 F6 | P312 | 149 | 0.000157 | 2025-12-12 16:23:07 | 1,064 | 1.653536 | 1.653491 | 1.422777 | 0.000046 | 0.230714 | 0.23076 | 0.23076 | -36.685106 | 0.12443 | 0.124222 | 0.190508 | -37.195141 | 0.027661 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.308973392426202, -0.0010020832691873, -0.0014517631714214], [-2.652099573852655, 4.593658045574393, 0.0015701712869475], [-0.0005059336792625, -0.0003291878452351, 5.159929011535068]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.542912964898952, -0.0008899978370481957, 0.0006869113099159805], [-2.768827629186818, 4.801947209837136, 0.00014372012102940664], [0.0015736478971686322, -0.0007443198920635689, 5.162949403885616]], "pbc": [true, true... | 0.146387 | 0.190508 | [
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-0.096... | 6 | 6 | 0.148124 | 0.090124 | 0.154767 | 0.114423 | mattergen | mattergen_base |
mtgn_3611842_Y2Ni2I2 | Y2 Ni2 I2 | Y6 Ni6 I6 | R3m | 160 | 0.000191 | 2025-12-12 15:13:11 | 1,064 | 3.586798 | 3.58986 | 3.550814 | 0.003062 | 0.039045 | 0.035983 | 0.039045 | -32.196762 | 1.89658 | 1.920493 | 0.332839 | -32.919609 | 0.037309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.969427839547537, -0.0033852743378661, 0.6709760877959967], [1.9314139239494235, 3.467184987952129, 0.6738137260506075], [0.0688489826659365, 0.0477808720139237, 11.645407321373016]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9866787702307867, -0.0027559208638600315, 0.6756425291204599], [1.9407362609525667, 3.482534403030525, 0.676356150494058], [-0.026687565276812368, -0.015922585954666817, 12.290658386387943]], "pbc": [true, true, true]... | 1.383304 | 1.920493 | [
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0.0329013... | 6 | 6 | 0.183749 | 1.167174 | 0.170655 | 1.154704 | mattergen | mattergen_base |
mtgn_3575410_Y2Ir2I2 | Y2 Ir2 I2 | Y6 Ir6 I6 | R-3m | 166 | -0.000004 | 2025-12-12 16:16:30 | 1,064 | 4.179547 | 4.229852 | 3.106321 | 0.050305 | 1.123531 | 1.073225 | 1.123531 | -40.124431 | 3.633361 | 3.67533 | 0.312782 | -40.158371 | 0.031479 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.206313643770853, 0.0065288987343711, -0.7811174252253837], [-2.183070967211494, 3.6784009284999537, -0.0090293733442077], [-0.0459816296815503, 0.0003494647030953, 11.38814912673298]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.226001807553085, 0.005257087053673117, -0.7864348000421264], [-2.194085474860593, 3.697058881240892, -0.007220833598969087], [0.06637133579126117, 0.07431714130920139, 12.072563683178926]], "pbc": [true, true, true], ... | 2.540491 | 3.67533 | [
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0.000... | 6 | 6 | 0.188849 | 0.417895 | 0.190528 | 0.441429 | mattergen | mattergen_base |
mtgn_3274723_Ce2Y2Sb2 | Ce2 Y2 Sb2 | Ce2 Y2 Sb2 | P2_1/m | 11 | 0.000974 | 2025-12-12 15:55:09 | 1,064 | 4.024896 | 4.305777 | 3.190247 | 0.280881 | 1.115529 | 0.834648 | 1.115529 | -37.943725 | 3.387504 | 3.611497 | 3.388625 | -38.053452 | 0.011484 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.23863751495254, 0.0323869153455259, -0.0117396150248706], [-0.0316155133886178, 4.274305213860677, 0.0492688898213444], [0.0247936003447461, 0.0430555000263928, 8.815233742371596]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.343306432986638, 0.03263341070663893, -0.011811930423950791], [-0.032893484116483344, 4.365003205390824, 0.029439632339653656], [0.025530793027196377, 0.003159895078471283, 8.803346780446152]], "pbc": [true, true, tru... | 3.462542 | 3.611497 | [
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0.019313271... | 6 | 6 | 0.154072 | 1.219074 | 0.157023 | 1.186032 | mattergen | mattergen_base |
mtgn_1032016_Cu2Sb2S4 | Cu2 Sb2 S4 | Cu2 Sb2 S4 | Pmn2_1 | 31 | 0.000075 | 2025-12-12 15:25:50 | 1,064 | 3.407705 | 3.415379 | 3.283828 | 0.007674 | 0.131551 | 0.123876 | 0.131551 | -33.97235 | 0.684434 | 0.495392 | 0.352744 | -34.870487 | 0.021409 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.156151150236955, -0.0014389628404969, 0.0118595886596114], [0.0007589445377808, 3.7675415789761946, -0.0016589047178516], [-0.0107441303143151, 0.0055513267255137, 9.799803204340257]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.14190206479398, -0.0011506875707405697, 0.012659787385533477], [0.0009669754712189819, 3.762735461828127, -0.001920214811692162], [-0.00948808854180581, 0.004928143129779901, 9.908746684441942]], "pbc": [true, true, t... | 0.510857 | 0.684434 | [
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-0.006... | 6 | 6 | 0.265926 | 0.263321 | 0.255264 | 0.266532 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3427428_Ca3Sn1S4 | Ca3 Sn1 S4 | Ca6 Sn2 S8 | C2/m | 12 | 0.002205 | 2025-12-12 16:14:37 | 1,064 | 2.694809 | 2.703573 | 2.705255 | 0.008763 | 0.001682 | 0.010445 | 0.010445 | -39.706885 | 0.014046 | 0.014314 | 0.014232 | -40.146824 | 0.001773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.035764613665599, 0.0003267253050263, -0.0015622352245526], [2.017911580784105, 6.625172531535505, 1.1870196428387125], [0.0026671198191206, 0.0022331867504582, 7.027918473187309]], "pbc": [true, true, true], "a": 4.03... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.074591787062276, 0.00023331966948996884, -0.0015584683530685914], [2.0371700668243053, 6.63483281617922, 1.1783201822836051], [0.0027109030511833464, -0.01155008502754606, 7.0533265520876025]], "pbc": [true, true, tru... | 0.014197 | 0.014314 | [
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0.08974... | 6 | 6 | 0.087679 | -0.059199 | 0.098441 | -0.050599 | mattergen | mattergen_base |
mtgn_3356641_Cs2Au2S2 | Cs2 Au2 S2 | Cs4 Au4 S4 | C2/c | 15 | 0.008214 | 2025-12-12 15:58:16 | 1,064 | 2.07592 | 2.325175 | 2.43199 | 0.249255 | 0.106815 | 0.35607 | 0.35607 | -20.908741 | 0.006624 | 0.011741 | 0.013199 | -21.002234 | 0.001378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.130803865506272, 0.3017377515911082, -1.729752980645672], [-0.528795313669333, 4.976824625232366, -2.0963608986725046], [0.3350174871395957, -0.2150979939137861, 8.42967953173224]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.358323705649969, 0.17362721193883765, -1.9414467557710098], [-0.5820711274294946, 5.286190363285104, -2.018114511363527], [-0.09167640671583363, -0.26132339262565824, 8.143214898087322]], "pbc": [true, true, true], "a... | 0.010521 | 0.013199 | [
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-0.0... | 6 | 6 | 0.238435 | 0.09588 | 0.236411 | 0.101211 | mattergen | mattergen_base |
mtgn_3348185_Ca4Cd1Ag1Sn2 | Ca4 Cd1 Ag1 Sn2 | Ca12 Cd3 Ag3 Sn6 | R-3m | 166 | 0.000014 | 2025-12-12 17:16:18 | 1,064 | 5.62192 | 5.630521 | 5.677256 | 0.008601 | 0.046735 | 0.055337 | 0.055337 | -23.24166 | 4.180405 | 3.996557 | 3.694082 | -24.190485 | 0.005043 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1152708073755795, -0.0030343638924927, 1.5371517836432067], [2.3191016929784674, 4.559331328772171, 1.537398909191825], [-0.019297300570379, -0.0118551989437675, 9.239167517422223]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.170912027396525, 0.0008100265812097644, 1.5632495646863516], [2.347845624496816, 4.607506099646101, 1.5632904831377186], [-0.005573009230291828, -0.003868224304059626, 9.349629135381182]], "pbc": [true, true, true], "... | 3.957015 | 4.180405 | [
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0.036... | 6 | 6 | 0.602933 | 2.1961 | 0.541612 | 2.117186 | mattergen | mattergen_base |
mtgn_870136_Mg1Sn1Br4 | Mg1 Sn1 Br4 | Mg2 Sn2 Br8 | C2/m | 12 | 0.002478 | 2025-12-12 16:30:18 | 1,064 | 2.284355 | 2.300864 | 2.267988 | 0.016509 | 0.032876 | 0.016367 | 0.032876 | -18.623448 | 0.00869 | 0.008562 | 0.008311 | -18.887806 | 0.037512 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.900805675033069, 0.000761443380947, -1.0090465125542813], [-0.8689755763573604, 6.368553284200103, -3.352733055271168], [-0.0999344946764493, -0.2726287469589967, 7.665082109068157]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9389602489294937, 0.00022450210059951712, -1.0203412459869345], [-0.8828895740608005, 6.476263422224193, -3.4077249256037674], [0.01815492991468782, -0.04060074194932456, 8.211109835719169]], "pbc": [true, true, true]... | 0.008521 | 0.00869 | [
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0.024... | 6 | 6 | 0.032985 | -0.028439 | 0.034559 | -0.017964 | mattergen | mattergen_base |
mtgn_3038376_Ca3Pb1S4 | Ca3 Pb1 S4 | Ca3 Pb1 S4 | Pmmm | 47 | 0.001803 | 2025-12-12 16:52:48 | 1,064 | 2.576474 | 2.631066 | 2.601101 | 0.054593 | 0.029966 | 0.024627 | 0.054593 | -39.772185 | 0.010848 | 0.014519 | 0.011168 | -40.113728 | 0.000841 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.058743178915244, 0.0021487860810515, -0.0017344013313881], [-0.0031697408767949, 5.7639435673545165, -0.0015640420199632], [0.0029607220695529, 0.0021588142292963, 8.17446018030287]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.097912858606535, 0.0016717383417559832, -0.0016175060822782802], [-0.0038965832559048914, 5.7983913910058575, -0.0020380447696329686], [0.003241519966498403, 0.0015110288093314948, 8.21580675158047]], "pbc": [true, tr... | 0.012178 | 0.014519 | [
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0.0... | 6 | 6 | 0.02684 | -0.041889 | 0.03394 | -0.044683 | mattergen | mattergen_base |
mtgn_3172563_Rb2Bi2Pb2 | Rb2 Bi2 Pb2 | Rb4 Bi4 Pb4 | C2/m | 12 | -0.000058 | 2025-12-12 15:39:16 | 1,064 | 3.73609 | 3.862654 | 3.590173 | 0.126564 | 0.272481 | 0.145917 | 0.272481 | -18.273276 | 1.826682 | 1.011778 | 1.691255 | -18.697426 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.790110841878795, 0.00169507986923, -1.6907689105493144], [-1.7647666368262673, 7.428934669642277, -4.976012079565584], [-0.1936699418875683, -0.3787754668837335, 7.114615582796531]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.444396369588102, 0.0071164901345865525, -1.5646403002742535], [-1.775167800335326, 7.37556485164778, -5.017067609401434], [0.3291635988620859, 0.25603412882852516, 8.035991561755443]], "pbc": [true, true, true], "a": ... | 1.509905 | 1.826682 | [
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mtgn_594452_Mg2V1Ga1N4 | Mg2 V1 Ga1 N4 | Mg4 V2 Ga2 N8 | I-4 | 82 | 0.006694 | 2025-12-12 15:59:49 | 1,064 | 2.71251 | 2.71991 | 2.761183 | 0.007401 | 0.041273 | 0.048674 | 0.048674 | -54.403546 | 0.014433 | 0.014541 | 0.015247 | -54.69138 | 0.006705 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.229088516466267, 0.0052133507133251, -1.9817356659821557], [-0.9317863428463707, 4.127345644266299, -1.9777854201053788], [0.0046500438848857, -0.0004238918168072, 5.51309042240972]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2270034772691965, 0.00567554910753685, -1.980679389691823], [-0.9308451438549884, 4.125248273702382, -1.9766712161303968], [0.03031809712606347, 0.03174247144453382, 5.565020052832867]], "pbc": [true, true, true], "a"... | 0.01474 | 0.015247 | [
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mtgn_741413_Sr2Sb4 | Sr2 Sb4 | Sr4 Sb8 | C2/m | 12 | 0.007715 | 2025-12-12 16:39:14 | 1,064 | 5.60042 | 2.976671 | 4.08291 | 2.623749 | 1.10624 | 1.51751 | 2.623749 | -23.366079 | 2.968367 | 3.093019 | 4.473182 | -23.657484 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.278754825103442, -0.0139228950618363, -0.0257901101865947], [-2.149557349188533, 5.904158050030614, -0.3944822503820594], [-0.0623102414335226, -0.0214387794856807, 8.027748645322982]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.307727171474712, -0.002122723941526812, 0.0035644777335779375], [-2.1508972898833933, 5.908911171834097, 0.009301876649580371], [-0.006757150186214894, 0.5555526818261725, 8.173845314157765]], "pbc": [true, true, true... | 3.511523 | 4.473182 | [
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0.04138278... | 1 | 1 | 0.736396 | 1.714723 | 0.898574 | 2.266983 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_649356_Ca3Ag1O4 | Ca3 Ag1 O4 | Ca6 Ag2 O8 | I4/mmm | 139 | 0.002112 | 2025-12-12 14:58:16 | 1,064 | 0.787025 | 0.840865 | 1.833731 | 0.05384 | 0.992866 | 1.046706 | 1.046706 | -46.251992 | 1.296846 | 1.189014 | 0.445949 | -46.572273 | 0.022207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.380899879288135, 9.69667515551e-05, -1.8476471676389565], [-0.7815758848508779, 4.310719473847245, -1.8479147306134027], [-0.1026730429323687, -0.1231496793919461, 5.870222244890476]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.342797315833284, 0.0008529323798022515, -1.832303413849185], [-0.7739177576191075, 4.272986668846778, -1.8322944630956484], [-0.0070977035227284616, -0.008279501254255908, 6.046070964150409]], "pbc": [true, true, true... | 0.977269 | 1.296846 | [
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mtgn_3363221_Mg1Mo2Ir3 | Mg1 Mo2 Ir3 | Mg1 Mo2 Ir3 | P4/mmm | 123 | 0.000616 | 2025-12-12 16:50:13 | 1,064 | 5.162458 | 5.162447 | 5.805049 | 0.000012 | 0.642602 | 0.642591 | 0.642602 | -51.823766 | 2.522732 | 2.522748 | 3.160774 | -51.797382 | 0.015075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.789926228020889, -0.002922085167925, 0.0008779408136241], [0.0028797842443178, 2.789923378335799, 0.0004114503463924], [-0.003567054805667, -0.0017203989479002, 11.227869772601183]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.821713757664141, -0.002970705653900472, 0.0009585661957334427], [0.002897284273259848, 2.821713897079979, 0.000398156554192635], [-0.0033645459090290253, -0.00183241799488095, 11.493827516797822]], "pbc": [true, true,... | 2.735418 | 3.160774 | [
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0.1409935143... | 6 | 6 | 1.487906 | 0.866218 | 1.442329 | 0.909533 | mattergen | mattergen_base |
mtgn_3571114_Cu1Ni3H4 | Cu1 Ni3 H4 | Cu2 Ni6 H8 | Cmmm | 65 | 0.002779 | 2025-12-12 15:11:18 | 1,064 | 3.90516 | 2.059337 | 2.338899 | 1.845823 | 0.279562 | 1.566261 | 1.845823 | -33.683462 | 2.525287 | 4.426959 | 3.332979 | -35.02824 | 0.005849 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.627622050753526, -0.0008959303977559, 0.0001208842918744], [0.001534454890311, 4.273158998788706, -1.4677697822782023], [0.0003340742891094, 0.0125038089926311, 4.518131279966105]], "pbc": [true, true, true], "a": 2.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.651074990610987, -0.00045142936399252963, 5.6260512001543464e-05], [0.0023288421653046916, 4.331843725695034, -1.5009536904214755], [0.00022043196107088397, -0.00023071166467347057, 4.582706014521615]], "pbc": [true, ... | 3.428408 | 4.426959 | [
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mtgn_611490_Sr2S4 | Sr2 S4 | Sr2 S4 | Immm | 71 | 0.003 | 2025-12-12 16:28:31 | 1,064 | 2.369747 | 2.293789 | 2.448739 | 0.075958 | 0.15495 | 0.078992 | 0.15495 | -27.836459 | 0.00998 | 0.00824 | 0.011026 | -28.27124 | 0.005881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.691681709536976, -0.0029745386246617, 0.0974968192731239], [-1.2049110985961204, 4.535050907536404, -0.0791797709442849], [0.0091730696520374, -0.0390978251708641, 7.426419451554428]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7129796206885555, -0.0027214576817415044, 0.03023630701852572], [-1.2103703800149304, 4.556060581867324, -0.00962167034447908], [-0.09787327260614441, 0.046760435144656096, 7.464446052860626]], "pbc": [true, true, tru... | 0.009749 | 0.011026 | [
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0... | 6 | 6 | 0.231168 | -0.054519 | 0.247996 | -0.048289 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3318177_Cs1Au1F4 | Cs1 Au1 F4 | Cs2 Au2 F8 | C2/m | 12 | 0.002387 | 2025-12-12 16:06:38 | 1,064 | 1.56844 | 1.656866 | 1.725923 | 0.088427 | 0.069056 | 0.157483 | 0.157483 | -22.065607 | 0.001626 | 0.002293 | 0.002926 | -22.283588 | 0.02241 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.940338949343965, 1.3914050488114256, -0.0043618070727984], [-1.4767469431209175, 3.1932070568176294, -3.354005142221092], [0.0010129995592835, 0.0033676895496287, 6.707137172457912]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2154863619221565, 1.2621330263787318, -0.003830685400365781], [-1.634540839334424, 3.2750343604433323, -3.2681462619311596], [0.002004054512122876, 0.0007748723627746557, 6.5324332167480375]], "pbc": [true, true, true... | 0.002282 | 0.002926 | [
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mtgn_3038304_Hf2Sc2Sb2 | Hf2 Sc2 Sb2 | Hf2 Sc2 Sb2 | P4/nmm | 129 | 0.000019 | 2025-12-12 16:01:44 | 1,064 | 4.007784 | 4.00691 | 4.539358 | 0.000874 | 0.532449 | 0.531575 | 0.532449 | -44.524621 | 2.091705 | 2.092086 | 2.754828 | -44.786499 | 0.006642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.161114303227346, 0.0022139240313621, -9.25178515848e-05], [-0.0014032888673753, 4.161236194490332, -0.000252692559138], [-0.0015636482904678, -0.0012956460853333, 7.681823172060433]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.188797863801749, 0.0018219302421756333, 0.00025725424986806976], [-0.0018187766240030324, 4.18785644208655, 0.00014643667969254937], [-0.0009288769721068358, -0.0005652664923150014, 7.861709058812393]], "pbc": [true, ... | 2.312873 | 2.754828 | [
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0.00439483682... | 6 | 6 | 0.24509 | 2.115283 | 0.210325 | 2.055886 | mattergen | mattergen_base |
mtgn_2922797_Y2Mg1In1Rh4 | Y2 Mg1 In1 Rh4 | Y6 Mg3 In3 Rh12 | R-3m | 166 | 0.000542 | 2025-12-12 16:51:34 | 1,064 | 4.175147 | 4.585147 | 4.244001 | 0.41 | 0.341146 | 0.068854 | 0.41 | -51.524746 | 4.661046 | 4.642119 | 3.801637 | -52.339447 | 0.001952 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.440956205820981, 0.008904404652009, 1.3258280149553652], [2.028058736441677, 3.9506250418092, 1.3261833165746242], [-0.0086590481693151, -0.006154618142968, 7.997800946152123]], "pbc": [true, true, true], "a": 4.63465... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.492846834838436, -0.0005740687549389373, 1.3533784631643042], [2.0432234165155476, 4.001413896598723, 1.3537375690661377], [0.0021000955717208006, 0.00041394374919495, 8.127656365874634]], "pbc": [true, true, true], "... | 4.368267 | 4.661046 | [
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0.023818976... | 6 | 6 | 0.409267 | 0.431597 | 0.354516 | 0.418769 | mattergen | mattergen_base |
mtgn_768020_Y2Co1H5 | Y2 Co1 H5 | Y4 Co2 H10 | I4mm | 107 | 0.010362 | 2025-12-12 17:06:28 | 1,064 | 3.85872 | 3.759372 | 3.652345 | 0.099348 | 0.107027 | 0.206375 | 0.206375 | -40.668672 | 1.669647 | 1.572443 | 1.46766 | -40.759636 | 0.009969 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.175117707651264, -0.0432340027221424, -2.454866684826491], [-2.8007078207986393, 3.9508158021465127, 0.0785354567479492], [-0.0391147219414702, 0.0414671594033473, 4.843130296778769]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.248679078668695, -0.023333652201428856, -2.4795044023920276], [-2.8449591483726926, 4.012675550194597, 0.0548714317511631], [-0.022513364652629514, 0.0237648736082906, 4.921123128300223]], "pbc": [true, true, true], "... | 1.569917 | 1.669647 | [
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-0.027599856... | 6 | 6 | 0.287536 | 0.895371 | 0.287271 | 1.033143 | mattergen | mattergen_base |
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