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cd-251023-469d6217ce794162b3578850b0700069 | Ca1 Mg1 Zn1 P2 | Ca1 Mg1 Zn1 P2 | P3m1 | 156 | 0 | null | 1,064 | 3.666099 | 3.637774 | 3.479522 | null | 0.166799 | 0.188065 | 0.188065 | -19.794621 | 0.163962 | 0.180564 | 0.07662 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.986668825149536,-1.0616295337677002,0.0253326036036015],[-1.0616109371185303,3.951176404953003,-0.0001898746122606],[0.0253894366323948,-0.0001681769499555,6.962630748748779]],"pbc":[true,true,true],"a":4.125679014319018,"b":... | null | 0.140382 | 0.180564 | null | [
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0.07317... | null | 6 | null | null | 0.19757 | 0.136925 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-a8ca16b18f1240408fc17a971bbb1ed4 | K6 P2 | K6 P2 | P6_3/m | 176 | 0 | null | 1,064 | 2.323764 | 2.819905 | 2.810336 | null | 0.014567 | 0.545379 | 0.559946 | -19.532608 | 0.51408 | 1.442868 | 1.389745 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.090877056121826,-0.0012831892818213,0.00546057196334],[-0.001305605750531,8.178919792175293,-2.1943459510803223],[0.005563079379499,-2.194347381591797,8.251058578491211]],"pbc":[true,true,true],"a":5.090880146395958,"b":8.468... | null | 1.115564 | 1.442868 | null | [
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-0.007149... | null | 6 | null | null | 0.443955 | 0.886419 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-b56a980504834499903643c4a6ff2e96 | Ba3 P2 | Ba3 P2 | P-3m1 | 164 | 0 | null | 1,064 | 3.441057 | 3.446973 | 3.27486 | null | 0.162504 | 0.157008 | 0.162504 | -21.369549 | 0.201435 | 0.201307 | 0.310655 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.178227424621582,-1.3930902481079102,-0.0009843083098531],[-1.3930964469909668,5.146463394165039,-0.0039752596057951],[-0.0009205872192979,-0.0040257298387587,7.357559680938721]],"pbc":[true,true,true],"a":5.362344698855089,"b... | null | 0.237799 | 0.310655 | null | [
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0.06447... | null | 6 | null | null | 0.333733 | 0.453567 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-e0d903df3a6b4b76a678ddedc2ec8c3d | Li3 Ga1 P2 | Li3 Ga1 P2 | P-4m2 | 115 | 0 | null | 1,064 | 3.511236 | 3.52114 | 3.204338 | null | 0.311451 | 0.307807 | 0.311451 | -23.205448 | 0.613659 | 0.561452 | 0.36371 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0920796394348145,-0.0024751573801041,0.0010575177147985],[-0.0025054449215531,4.075382232666016,-0.0241900235414505],[0.001039907336235,-0.0241438075900078,5.890294551849365]],"pbc":[true,true,true],"a":4.0920805246506005,"b"... | null | 0.51294 | 0.613659 | null | [
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0.038... | null | 6 | null | null | 0.152232 | 0.272617 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-365a438077b141d08ffd80be5d495c30 | Ba2 W2 N4 | Ba2 W2 N4 | Pmma | 51 | 0 | null | 1,064 | 2.777653 | 2.433325 | 2.944379 | null | 0.36951 | 0.151508 | 0.36951 | -67.870674 | 2.443268 | 4.501885 | 1.993782 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.570596933364868,0.00245560426265,0.0258182361721992],[0.0026005385443568,6.169415473937988,-0.0051902085542679],[0.0258556231856346,-0.0051596462726593,6.70987606048584]],"pbc":[true,true,true],"a":3.5706911196385973,"b":6.16... | null | 2.979645 | 4.501885 | null | [
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0.1200555701... | null | 6 | null | null | 0.470941 | 2.603123 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-34454de2cb394128b4b47fb9c31a26c1 | Ge2 S2 | Ge2 S2 | P-3m1 | 164 | 0 | null | 1,064 | 5.115198 | 5.184529 | 4.553048 | null | 0.598195 | 0.540041 | 0.598195 | -18.414726 | 0.378089 | 0.37529 | 0.546304 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.470060348510742,-0.9510912299156189,-0.0049941902980208],[-0.9511693716049194,3.500516653060913,-0.0045538675040007],[-0.0049257539212704,-0.0045176241546869,6.88555908203125]],"pbc":[true,true,true],"a":3.5980436756473138,"b... | null | 0.433228 | 0.546304 | null | [
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0.0681540... | null | 6 | null | null | 0.706106 | 1.066172 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-ad8ef133b5ad43eab891ce0b4ea8fd72 | Ge8 | Ge8 | Fd-3m | 227 | 0 | null | 1,064 | 6.716101 | 5.967588 | 5.97703 | null | 0.003764 | 0.798965 | 0.80273 | -36.184139 | 3.759629 | 3.004681 | 3.004394 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.106827259063721,0.0021831172052771,-0.0253247022628784],[0.0021503991447389,6.975038051605225,-1.2005233764648438],[-0.0254139378666878,-1.200509786605835,6.9624762535095215]],"pbc":[true,true,true],"a":4.106905920803917,"b":... | null | 3.256235 | 3.759629 | null | [
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0.0687564... | null | 6 | null | null | 0.563499 | 2.156744 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-9c07c4647a504d92ba818a28e58cfec6 | Hf1 Zr2 N3 | Hf2 Zr4 N6 | Cm | 8 | 0 | null | 1,064 | 0.766539 | 0.837855 | 1.044227 | null | 0.2011 | 0.274519 | 0.274519 | -62.324612 | 4.084334 | 4.7516 | 3.041629 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.129929542541504,-0.8307004570960999,0.0136290155351162],[-0.8306350111961365,3.1005306243896484,0.0005014677299187],[0.0136152803897858,0.0005492276977748,7.911620616912842]],"pbc":[true,true,true],"a":3.238318690425356,"b":3... | null | 3.959188 | 4.7516 | null | [
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0.09240626... | null | 6 | null | null | 0.413741 | 4.964537 | crystal-diffusers | test_08-25_11-04/epoch=204-step=3280.ckpt |
cd-251023-9607e3d46ca4441fa5a3b8428a8ef82e | Sb1 Se1 Br1 | Sb1 Se1 Br1 | P3m1 | 156 | 0 | null | 1,064 | 3.638197 | 3.636418 | 3.145473 | null | 0.486844 | 0.488686 | 0.488686 | -10.573646 | 0.0691 | 0.069519 | 0.074154 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.90350079536438,-1.048454761505127,0.0154147455468774],[-1.0484930276870728,3.897843360900879,-0.0118001876398921],[0.0154116097837687,-0.0117752812802792,7.1048359870910645]],"pbc":[true,true,true],"a":4.041882415498179,"b":4... | null | 0.070924 | 0.074154 | null | [
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0.03099777... | null | 6 | null | null | 0.474898 | 0.317911 | crystal-diffusers | test_08-25_11-04/epoch=204-step=3280.ckpt |
cd-251023-10d9d86199fa40c4bfe653b4a287108c | Ca1 Hf2 N3 | Ca1 Hf2 N3 | P-3m1 | 164 | 0 | null | 1,064 | 2.592781 | 2.544716 | 2.221795 | null | 0.125504 | 0.175862 | 0.175862 | -56.83535 | 0.524225 | 0.544501 | 3.71506 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1605658531188965,-0.8304079174995422,0.0082548335194588],[-0.8303856253623962,3.1232268810272217,0.0073585016652942],[0.0081958621740341,0.0073563698679209,8.185593605041504]],"pbc":[true,true,true],"a":3.267846686064623,"b":... | null | 1.594595 | 3.71506 | null | [
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0.11532... | null | 6 | null | null | 0.322177 | 2.398945 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-50fe55620cfd46ac8eab0dcad887918f | Cs4 O2 | Cs8 O4 | Fm-3m | 225 | 0 | null | 1,064 | 2.22142 | 2.229491 | 2.223893 | null | 0.005434 | 0.002504 | 0.007939 | -19.281309 | 0.024601 | 0.02514 | 0.024507 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.3226318359375,0.0083840191364288,0.0135321067646146],[0.0084913959726691,5.298387050628662,-0.0340233854949474],[0.0136566879227757,-0.0340136550366879,7.57799768447876]],"pbc":[true,true,true],"a":5.322655640808052,"b":5.298... | null | 0.024749 | 0.02514 | null | [
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-0.... | null | 6 | null | null | 0.116773 | 0.40455 | crystal-diffusers | test_08-25_11-04/epoch=114-step=1840.ckpt |
cd-251023-4493c3f9ecf142b3847907b478df399b | Ca1 W1 N2 | Ca1 W1 N2 | P-6m2 | 187 | 0 | null | 1,064 | 4.28207 | 4.330795 | 3.178065 | null | 1.15273 | 1.104005 | 1.15273 | -34.988697 | 0.105942 | 0.132239 | 0.019965 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.928673028945923,-0.7738354802131653,-0.0008240239694715],[-0.773833692073822,2.946803331375122,0.0119762765243649],[-0.0008651167154312,0.0119316438212991,5.639719009399414]],"pbc":[true,true,true],"a":3.029182685135964,"b":3... | null | 0.086049 | 0.132239 | null | [
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0.1607757569... | null | 6 | null | null | 0.824647 | 0.287179 | crystal-diffusers | test_08-25_11-04/epoch=254-step=4080.ckpt |
cd-251023-02865f5397f749adaf0d002e79352701 | Na2 Li2 C2 N4 | Na2 Li2 C2 N4 | P1 | 1 | 0 | null | 1,064 | 2.004687 | 2.202595 | 2.634661 | null | 0.437382 | 0.622532 | 0.622532 | -64.143066 | 0.419367 | 0.279148 | 0.349912 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.549410343170166,-0.0189446099102497,0.0060135554522276],[-0.0187931563705206,3.5629172325134277,0.0151970013976097],[0.0059468671679497,0.0152158550918102,10.006292343139648]],"pbc":[true,true,true],"a":3.549465994385238,"b":... | null | 0.349476 | 0.419367 | null | [
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0.... | null | 6 | null | null | 0.591636 | 0.868208 | crystal-diffusers | test_08-25_11-04/epoch=269-step=4320.ckpt |
cd-251023-4102d109ff8d45b1943cca0cbde13dda | La3 Te1 As2 | La3 Te1 As2 | P-3m1 | 164 | 0 | null | 1,064 | 2.765057 | 2.749142 | 2.419652 | null | 0.312127 | 0.328741 | 0.328741 | -37.023232 | 0.317552 | 0.327084 | 0.893372 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.342752933502197,-1.160757303237915,0.0236699655652046],[-1.160724401473999,4.330350399017334,-0.0070520089939237],[0.0237472467124462,-0.0070474254898727,10.94340705871582]],"pbc":[true,true,true],"a":4.495266491069462,"b":4.... | null | 0.512669 | 0.893372 | null | [
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0.051089... | null | 6 | null | null | 0.406665 | 0.569513 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-a636ba58f6ee442290b74afd0f8ff18b | K4 Nb4 N8 | K2 Nb2 N4 | Pmma | 51 | 0 | null | 1,064 | 3.327499 | 2.39419 | 3.184201 | null | 0.779388 | 0.135208 | 0.914596 | -122.679955 | 0.077115 | 0.012071 | 0.04728 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.232263088226318,0.0025755926035345,0.0291661415249109],[0.0026313490234315,6.751753807067871,0.0241728387773037],[0.02922697737813,0.0242494232952595,6.980413436889648]],"pbc":[true,true,true],"a":6.232331866834191,"b":6.7517... | null | 0.045489 | 0.077115 | null | [
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-0... | null | 6 | null | null | 0.466081 | 0.248391 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-dc77c6f9df77462db33e76a64dee1ca8 | Nb3 N3 | Nb1 N1 | P-6m2 | 187 | 0.000001 | null | 1,064 | 4.20594 | 4.252394 | 4.251407 | null | 0.001222 | 0.003323 | 0.004545 | -61.66378 | 0.370179 | 1.310861 | 1.319304 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.8471546173095703,0.0023391665890813,0.0163212548941374],[0.0023089642636478,5.020872116088867,-1.3361711502075195],[0.0163052212446928,-1.3361263275146484,5.019726276397705]],"pbc":[true,true,true],"a":2.8472023584439614,"b":... | null | 1.000115 | 1.319304 | null | [
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0.1084215... | null | 6 | null | null | 1.280039 | 1.599398 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-7d66f02acb684ea08414679d32856b2e | Nb1 N1 | Nb1 N1 | P-6m2 | 187 | 0 | null | 1,064 | 4.171113 | 4.133729 | 4.325116 | null | 0.191388 | 0.154004 | 0.191388 | -20.554604 | 1.185487 | 1.226423 | 0.349332 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.8952856063842773,-0.7892842888832092,-0.0081050097942352],[-0.7893199920654297,2.8909237384796143,-0.0085126794874668],[-0.008117001503706,-0.0085037350654602,2.8188793659210205]],"pbc":[true,true,true],"a":3.000952202617964,... | null | 0.920414 | 1.226423 | null | [
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0.10844853... | null | 6 | null | null | 1.557359 | 1.672133 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-c24cbae2eb0d46828c170b0e5247e2d5 | Mg1 Sn2 P2 | Mg1 Sn2 P2 | P-3m1 | 164 | 0 | null | 1,064 | 4.636279 | 4.619648 | 4.360666 | null | 0.268834 | 0.285213 | 0.285213 | -21.753159 | 0.520461 | 0.499443 | 0.828681 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8944740295410156,-1.0602184534072876,0.0311415940523148],[-1.0601818561553955,3.902541399002075,-0.0045946538448334],[0.0310615859925747,-0.0045860726386309,9.374674797058105]],"pbc":[true,true,true],"a":4.0363301320128535,"b... | null | 0.616195 | 0.828681 | null | [
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0.09... | null | 6 | null | null | 0.199537 | 1.441967 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-0fa39feca5864960a4070d04cb73fbc3 | La8 As6 S2 | La8 As6 S2 | Pmmn | 59 | 0 | null | 1,064 | 3.71649 | 3.518143 | 2.798176 | null | 0.771541 | 0.971927 | 0.971927 | -103.638306 | 0.434052 | 0.280233 | 0.587615 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.2533979415893555,-0.0215987917035818,0.014540258795023],[-0.0215341188013554,6.033877372741699,-0.0227990429848433],[0.0144950337707996,-0.0229360330849886,17.32663345336914]],"pbc":[true,true,true],"a":4.253477633236766,"b":... | null | 0.433967 | 0.587615 | null | [
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0.0612814... | null | 6 | null | null | 0.72524 | 0.600793 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-4de4fbb9b80c4071bdc60cf8d390ae95 | As2 S2 | As4 S4 | C2/m | 12 | 0 | null | 1,064 | 3.896017 | 3.123497 | 2.900454 | null | 0.214628 | 1.009145 | 1.009145 | -18.005863 | 0.636278 | 0.219626 | 0.072351 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3826076984405518,-0.8115583658218384,-0.0321374461054802],[-0.8115801215171814,4.290246486663818,-0.1711632758378983],[-0.0321207270026207,-0.1711306720972061,8.591968536376953]],"pbc":[true,true,true],"a":3.4787490047611773,... | null | 0.309418 | 0.636278 | null | [
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0.0255035603... | null | 6 | null | null | 0.606857 | 0.315889 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-816ef7fb90e0440e8fff0964b8048456 | Li1 W1 N2 | Li1 W1 N2 | P-6m2 | 187 | 0 | null | 1,064 | 3.469004 | 3.473439 | 1.956486 | null | 1.516953 | 1.512518 | 1.516953 | -34.110291 | 0.383914 | 0.403951 | 1.568833 | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.831055164337158,-0.7568827867507935,-0.012314441613853],[-0.756855309009552,2.8220455646514893,0.0086910929530859],[-0.0122416988015175,0.0086531322449446,5.525652885437012]],"pbc":[true,true,true],"a":2.930511310654167,"b":2... | null | 0.785566 | 1.568833 | null | [
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0.09896877... | null | 6 | null | null | 1.377234 | 0.815922 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251113-f4b4530317ab493c942515f2af17f8a6 | Ta1 Mo1 | Ta1 Mo1 | Pm-3m | 221 | -0.000001 | 2026-02-07 17:44:07 | 1,064 | 3.867 | 3.865701 | 3.865299 | 0.001299 | 0.000401 | 0.0017 | 0.0017 | -23.198299 | 2.782209 | 2.787515 | 2.788788 | -23.090714 | 0.000339 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.188187811688495, -5.26990291102e-05, 0.0006811065861538], [9.26111458471e-05, 3.1880765979092045, -0.0003159641109007], [-3.02601955621e-05, 0.0001030687868845, 3.188048239767191]], "pbc": [true, true, true], "a": 3.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2350466394867285,0.0,0.0007217536872314746],[0.0001474572511240469,3.2345500986976448,-0.00042515224526760217],[0.0,0.0,3.23462344]],"pbc":[true,true,true],"a":3.23504672,"b":3.2345501299999997,"c":3.23462344,"alpha":90.00753... | 2.786171 | 2.788788 | [
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0.2459186430522... | 6 | 6 | 0.547976 | 2.990435 | 0.552452 | 3.017416 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_2879531_Hf1Ru1 | Hf1 Ru1 | Hf1 Ru1 | Pm-3m | 221 | -0.000001 | 2026-02-07 17:41:17 | 1,064 | 4.938085 | 4.94177 | 4.942031 | 0.003685 | 0.000261 | 0.003946 | 0.003946 | -20.816173 | 0.441568 | 0.441127 | 0.441104 | -20.867811 | 0.00004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2031249739096697, -0.0001974936079898, 0.0019792601729005], [0.0010574404325664, 3.2035489872959144, -0.0011229364406852], [-0.0009541483405083, 0.0003557206684804, 3.203579748700092]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.246952323528848, -0.00037456826596995264, 0.0020986312981550056], [0.0008974227312324783, 3.2470002622380068, -0.001057189773397228], [-0.0008754019644987568, 0.0004420171365221917, 3.248200274668338]], "pbc": [true, ... | 0.441266 | 0.441568 | [
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mtgn_3395922_Ti1Mn1 | Ti1 Mn1 | Ti1 Mn1 | Pm-3m | 221 | -0.000002 | 2026-02-07 18:03:52 | 1,064 | 4.079013 | 4.0793 | 4.079027 | 0.000288 | 0.000273 | 0.000014 | 0.000288 | -17.19708 | 1.005954 | 1.006226 | 1.005963 | -17.53491 | 0.000106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.93603117158156, 0.0005519592981879, -0.0022867201761649], [-0.0012082622299595, 2.9362534391793416, -0.0015782179684879], [0.0009154412484658, 0.0006401670139585, 2.9360417238805736]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.989365577697754, 0.0, -0.0032611833885314205], [-0.0017925947046399417, 2.991749226445849, -0.0022591166198251485], [0.0, 0.0, 2.9902894496917725]], "pbc": [true, true, true], "a": 2.9893673565557846, "b": 2.991750616... | 1.006048 | 1.006226 | [
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mtgn_3582146_Ta1Mn1 | Ta1 Mn1 | Ta1 Mn1 | Pm-3m | 221 | -0.000002 | 2026-02-07 17:44:32 | 1,064 | 6.774996 | 6.77591 | 6.774442 | 0.000914 | 0.001468 | 0.000554 | 0.001468 | -21.349072 | 2.953773 | 2.95426 | 2.953483 | -21.493593 | 0.000106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.028356515148686, 0.0010037381490371, 0.001277589732017], [-0.0011923275745352, 3.0284076128850104, -0.0005574553528691], [-0.0011596484815651, 0.0006624557143997, 3.0283259497377664]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0650772861532842, 0.0005390928350538269, 0.0018686867373672498], [-0.0016838232614663996, 3.066143554975513, -0.0009365750053061846], [-0.0005981838209595766, 0.0002987201051134949, 3.0652900854289915]], "pbc": [true,... | 2.953839 | 2.95426 | [
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mtgn_1382072_Nb1Mo1 | Nb1 Mo1 | Nb1 Mo1 | Pm-3m | 221 | -0.000003 | 2026-02-07 17:46:53 | 1,064 | 3.49531 | 3.479386 | 3.51847 | 0.015924 | 0.039084 | 0.02316 | 0.039084 | -21.392463 | 3.421227 | 3.414913 | 3.4298 | -21.178783 | 0.000056 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.192053825317656, -0.0004970017087142, -0.0007415395095851], [-0.0020582664784036, 3.1916262155853588, -0.0016799720909841], [-0.0007974937450394, -0.0006664673633931, 3.192673259746877]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2369922446396515, 0.00016537401914756, 5.0835257584986446e-05], [-0.001418364778776487, 3.2388814578275844, -0.0009217982327610885], [-5.735555110736009e-06, 0.00010722534451776813, 3.2401027528726027]], "pbc": [true,... | 3.42198 | 3.4298 | [
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0.21403073186... | 6 | 6 | 0.507012 | 3.063123 | 0.513284 | 3.117225 | mattergen | mattergen_base |
mtgn_4216166_CeN | Ce1 N1 | Ce4 N4 | Fm-3m | 225 | -0 | 2026-02-07 18:07:10 | 1,064 | 4.345867 | 4.345856 | 4.345898 | 0.00001 | 0.000042 | 0.000031 | 0.000042 | -17.240642 | 1.422202 | 1.422205 | 1.422192 | -17.259117 | 0.000038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0682678038642064, 0.0002155239564299, 1.7703476619428535], [1.0228100370089885, 2.892308072556257, 1.7711040860426936], [0.00097582454414, -0.0002302158269263, 3.5424402198812976]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.091706279470913, 0.0001668116474803762, 1.7840692910233409], [1.0304947471009367, 2.914467137083308, 1.7849720538234701], [0.0008058326646625604, -0.00018554138473934892, 3.570204546466408]], "pbc": [true, true, true]... | 1.4222 | 1.422205 | [
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0.137603154... | 6 | 6 | 0.179544 | 2.804896 | 0.186006 | 2.879932 | mattergen | mattergen_base |
mtgn_6226090_ | Hf1 Fe1 | Hf1 Fe1 | Pm-3m | 221 | -0.00001 | 2026-02-07 17:45:28 | 1,064 | 6.519897 | 6.519668 | 6.52002 | 0.000229 | 0.000352 | 0.000123 | 0.000352 | -18.896573 | 1.955238 | 1.955138 | 1.955316 | -19.051857 | 0.000043 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1013589315897336, 0.0038480866984662, -0.0056905746535957], [-0.0035654430107804, 3.1014718080494794, -0.0007863060044129], [0.0053593262718767, 0.0003754283550441, 3.1012945961488376]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1380714105151992, 0.0031075420530971, -0.006551390684393614], [-0.004393553172309612, 3.1383622414481147, -0.0006658956657643348], [0.004629629322650447, 0.0005073458597021191, 3.138329408132704]], "pbc": [true, true,... | 1.955231 | 1.955316 | [
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0.183136... | 6 | 6 | 0.401879 | 3.465833 | 0.424956 | 3.407071 | mattergen | mattergen_base |
mtgn_2872428_Ti2Re1Pt1 | Ti2 Re1 Pt1 | Ti2 Re1 Pt1 | P4/mmm | 123 | -0.000001 | 2026-02-07 18:06:25 | 1,064 | 6.593034 | 6.59297 | 5.872996 | 0.000065 | 0.719973 | 0.720038 | 0.720038 | -36.82104 | 2.732892 | 2.733139 | 4.122461 | -37.218132 | 0.002862 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1424408156786487, -0.0005332385966714, -0.0022178039032781], [0.0005692439728213, 3.1424157359902773, -0.0016825966394732], [0.0042745009349079, 0.003159545519449, 5.993076075916344]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1808457604247358, -0.0005288900250087866, -0.002433798765347153], [0.0005871251845096258, 3.181027394251511, -0.001826230114860066], [0.004011994808337379, 0.0029980778693174358, 6.130249020041868]], "pbc": [true, tru... | 3.196164 | 4.122461 | [
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-0.04027527... | 6 | 6 | 0.73972 | 2.37304 | 0.678347 | 2.241799 | mattergen | mattergen_base |
mtgn_6217141_ | V3 Cr1 | V6 Cr2 | Immm | 71 | -0.000006 | 2026-02-07 18:09:16 | 1,064 | 5.702837 | 4.478975 | 4.909079 | 1.223862 | 0.430105 | 0.793758 | 1.223862 | -36.430345 | 1.869666 | 2.315753 | 2.477471 | -37.129272 | 0.002635 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.757563932083844, 0.0030771971780522, -0.854386597312434], [-0.5527167793990126, 3.7297001746384986, -1.7685705774285567], [-0.0119425508126888, -0.068158152114496, 4.763082606896612]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8149705663363567, -6.947161296134099e-05, -0.8801389653839312], [-0.5546250229382167, 3.7469516941157073, -1.777133279143502], [-0.008096395424248266, -0.004015646836044397, 4.920867134920667]], "pbc": [true, true, tr... | 2.220963 | 2.477471 | [
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mtgn_3606256_Gd1In1 | Gd1 In1 | Gd1 In1 | Pm-3m | 221 | -0.000001 | 2026-02-07 18:10:35 | 1,064 | 5.677762 | 5.676398 | 5.675259 | 0.001364 | 0.001139 | 0.002503 | 0.002503 | -17.603102 | 3.036672 | 3.053177 | 3.06512 | -17.80061 | 0.000399 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.755435948632427, -0.0009660015618733, 0.0002798354350237], [0.0009035966130928, 3.7579957260679846, -9.21471383801e-05], [-0.0003400417718624, 0.0001883578374646, 3.7598985985785776]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8150555644514634, -0.0006072122607826224, 0.0004264711233012732], [0.0012923388130809006, 3.817682020232704, -0.00019271384892194978], [-0.00020297841205995973, 9.201994925725142e-05, 3.8188714465579845]], "pbc": [tru... | 3.051657 | 3.06512 | [
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-0.0339286... | 6 | 6 | 0.249522 | 1.440507 | 0.25124 | 1.312356 | mattergen | mattergen_base |
mtgn_4016805_Hf2MnCo | Hf2 Mn1 Co1 | Hf2 Mn1 Co1 | P4/mmm | 123 | -0.000007 | 2026-02-07 18:14:22 | 1,064 | 4.774254 | 4.772558 | 3.995968 | 0.001696 | 0.77659 | 0.778286 | 0.778286 | -37.236248 | 4.118204 | 4.119479 | 4.346557 | -37.414597 | 0.001122 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1179850376994525, 0.0003170536181746, 8.98422997075e-05], [-0.0008281064928492, 3.1177241659576045, -0.0003182392250747], [-0.0002792071119043, -0.000461293124167, 6.191423091167987]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1603593687019176, 0.0006133833127849025, 0.00011290122649770043], [-0.0005474042273188539, 3.160319583796377, -4.0805500584124784e-05], [-0.0002392984118007891, 9.144970611749348e-05, 6.2671674291609385]], "pbc": [tru... | 4.194746 | 4.346557 | [
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0.02745452695286... | 6 | 6 | 0.608189 | 3.280422 | 0.598721 | 3.191765 | mattergen | mattergen_base |
mtgn_3249208_Mn1Rh1 | Mn1 Rh1 | Mn1 Rh1 | Pm-3m | 221 | -0.000001 | 2026-02-07 18:13:31 | 1,064 | 3.41623 | 3.419932 | 3.421727 | 0.003701 | 0.001795 | 0.005496 | 0.005496 | -16.546169 | 3.017156 | 3.015499 | 3.014633 | -16.870899 | 0.000053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.996546937751226, 9.0672600852e-06, 0.0003496271980879], [-0.0003272279592251, 2.996872768546042, -0.0003968111817459], [-0.0001634238085795, 0.0001498622861255, 2.9970280116261803]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0450604615753276, 0.00017878991699652564, 0.00024840106316002423], [-0.00016293439907944912, 3.0455139852289035, -0.00026456292665488746], [-0.0002729737645205168, 0.00029096718716050486, 3.045752652577513]], "pbc": [... | 3.015763 | 3.017156 | [
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-0.02901071... | 6 | 6 | 1.23756 | 0.658131 | 1.154529 | 0.723481 | mattergen | mattergen_base |
mtgn_4048291_TaNiRu2 | Ta1 Ni1 Ru2 | Ta1 Ni1 Ru2 | P4/mmm | 123 | -0.000002 | 2026-02-07 18:14:45 | 1,064 | 6.788244 | 5.252711 | 5.252486 | 1.535533 | 0.000225 | 1.535758 | 1.535758 | -36.900687 | 3.978562 | 3.605186 | 3.605303 | -37.245892 | 0.00023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7221875569278042, -0.0030566856053647, 0.0047934925079693], [0.0032428223967008, 3.8010111174974126, 0.0014718991821922], [-0.0050865623462677, -0.0014005162390581, 3.8010420579556836]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.724730215747481, -0.002665262974674577, 0.005605715265217098], [0.0037236007381828864, 3.8837073380445246, 0.0017667498877669394], [-0.00436263586923168, -0.0011696991573886917, 3.884957752520801]], "pbc": [true, true... | 3.729684 | 3.978562 | [
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mtgn_874471_Mo2Rh2 | Mo2 Rh2 | Mo2 Rh2 | Pmma | 51 | -0.000008 | 2026-02-07 18:12:55 | 1,064 | 7.255095 | 7.413772 | 5.505494 | 0.158677 | 1.908278 | 1.749601 | 1.908278 | -37.168019 | 2.929624 | 3.301471 | 1.7111 | -37.112942 | 0.003371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7318025878196344, -0.0024353246337407, -0.0019919274859], [0.0043642367800004, 4.364199370358548, -0.0010008437731417], [0.0034566816242828, 0.0012848519695111, 4.781185683393001]], "pbc": [true, true, true], "a": 2.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.772515048789531, -0.0030019578618683228, -0.0013398366580550435], [0.0035955593593392926, 4.4416316644799485, -0.0010455696053379572], [0.004697817459196401, 0.0012713768548615726, 4.844254069337436]], "pbc": [true, t... | 2.647398 | 3.301471 | [
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0.2665295650... | 6 | 6 | 0.990594 | 1.18156 | 1.001327 | 1.237927 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_6096437_ | Fe1 Rh1 | Fe1 Rh1 | Pm-3m | 221 | -0.000001 | 2026-02-07 18:17:23 | 1,064 | 6.545635 | 6.546088 | 6.546343 | 0.000453 | 0.000255 | 0.000708 | 0.000708 | -15.570832 | 2.432537 | 2.432728 | 2.432839 | -15.90114 | 0.00009 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9720109842409017, 0.0004127594152717, -1.72827060635e-05], [-0.0005096225616691, 2.9722907859326213, -0.0004598600879163], [-0.0001433046659219, 0.000624441366394, 2.9724462383324632]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0259531031999196, 0.0004052749985803677, 7.297479093785988e-05], [-0.000533907800750169, 3.026597977046614, -0.0006268993031320218], [-5.533500297887046e-05, 0.0004774042549641332, 3.027869983271096]], "pbc": [true, t... | 2.432701 | 2.432839 | [
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0.128161675112383... | 6 | 6 | 0.577175 | 0.808278 | 0.540596 | 0.869463 | mattergen | mattergen_base |
mtgn_3612831_Y1Rh1 | Y1 Rh1 | Y1 Rh1 | Pm-3m | 221 | -0.000003 | 2026-02-07 18:46:06 | 1,064 | 5.784883 | 5.560253 | 5.38454 | 0.22463 | 0.175713 | 0.400343 | 0.400343 | -15.39153 | 1.083592 | 1.167312 | 1.239586 | -15.505661 | 0.000112 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.398239477264991, 0.0014157001923792, 0.0022867099132756], [-0.0015557795536022, 3.3966593835828394, -0.004931338649021], [-0.0019560290218676, 0.0044819129359343, 3.3970384327053202]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.448654049769686, 0.0012699071987398215, 0.0024875760325269217], [-0.0017442182952763306, 3.443838655608766, -0.005526713702023529], [-0.001816065208114306, 0.004017593517309524, 3.444326752087814]], "pbc": [true, true... | 1.163496 | 1.239586 | [
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0.0259265... | 6 | 6 | 0.563023 | 1.434729 | 0.48917 | 1.438715 | mattergen | mattergen_base |
mtgn_6044519_ | B2 Mo2 | B4 Mo4 | Cmcm | 63 | -0.000001 | 2026-02-07 18:45:52 | 1,064 | 5.970652 | 5.224287 | 5.1354 | 0.746365 | 0.088887 | 0.835252 | 0.835252 | -37.297868 | 5.439364 | 3.073414 | 2.447842 | -37.036934 | 0.005431 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.948918522441846, 0.0017830226509278, -1.0866589277769398], [-0.0014400533106777, 3.052059249515158, 0.0011662221881196], [-0.0226599168050067, -0.001721873061059, 4.512527684720788]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.973645622751934, 0.001901340565319413, -1.0920501818184483], [-0.0014097362642476925, 3.0975444366300264, 0.001029226980006808], [-0.014938809028404327, -0.001963512644330219, 4.556373905711676]], "pbc": [true, true, ... | 3.65354 | 5.439364 | [
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0.321983090940920... | 6 | 6 | 0.775007 | 0.682187 | 0.804987 | 0.676805 | mattergen | mattergen_base |
cd-251023-5c850894392c401a994450e606dac27f | B1 N1 | B2 N2 | Cm | 8 | -0.000137 | 2026-02-07 18:47:32 | 1,064 | 1.55229 | 1.719217 | 1.561891 | 0.166928 | 0.157326 | 0.009601 | 0.166928 | -17.597799 | 0.001772 | 0.00285 | 0.001857 | -17.567898 | 0.000222 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.751716329921381, 0.00011238387766, 1.7999119360228601], [-1.0819182035995223, 2.15615786381396, -0.6994720155093498], [0.307547549474444, 0.0582832334632334, 10.071261805527895]], "pbc": [true, true, true], "a": 2.511... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[1.751748776893427,0.0,1.8003219860388324],[-1.0818250177730122,2.157176273867278,-0.6998759818826995],[0.0,0.0,10.37293518]],"pbc":[true,true,true],"a":2.51192815,"b":2.5126840699999997,"c":10.37293518,"alpha":106.17291954,"bet... | 0.002159 | 0.00285 | [
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0.03172541... | 2 | 2 | 0.363991 | 0.010299 | 0.364131 | 0.010326 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3423635_Y1Hf1Ir2 | Y1 Hf1 Ir2 | Y1 Hf1 Ir2 | P4/mmm | 123 | -0.000008 | 2026-02-07 18:44:52 | 1,064 | 2.998693 | 3.017962 | 5.071454 | 0.019269 | 2.053492 | 2.072761 | 2.072761 | -37.672576 | 6.995681 | 7.025204 | 1.500615 | -37.636261 | 0.004986 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.24993655130924, 0.0077086953420281, -0.0108691998907631], [-0.0078135764949188, 3.2496459045828368, -0.0115114991570586], [0.0233047183341206, 0.0242575671283567, 6.943816981895838]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.246994005768502, 0.00883682894057749, -0.009573851428753617], [-0.006668603170980653, 3.24945380214316, -0.010094567782091357], [0.02694221130029479, 0.02822577663367663, 7.207522441193151]], "pbc": [true, true, true]... | 5.173834 | 7.025204 | [
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0.032727568... | 6 | 6 | 0.60847 | 2.449508 | 0.526085 | 2.615401 | mattergen | mattergen_base |
mtgn_648941_Al1Ir1 | Al1 Ir1 | Al1 Ir1 | Pm-3m | 221 | -0.000003 | 2026-02-07 18:23:39 | 1,064 | 4.874541 | 4.876685 | 4.881442 | 0.002143 | 0.004757 | 0.0069 | 0.0069 | -14.475987 | 4.514671 | 4.513774 | 4.511782 | -14.512199 | 0.000184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.985179928163296, -0.0004058287833568, -0.000289257527978], [0.0005208507804231, 2.985248515326824, -6.45426883221e-05], [0.0001110358815324, -5.19518322017e-05, 2.985399274437717]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0166902706685614, -0.0002899876314318348, -0.0002795741997468172], [0.0006466139051808656, 3.01774289597652, -9.784527591424565e-06], [0.00012515779005689093, 2.8995899041799513e-06, 3.0187525944264135]], "pbc": [true... | 4.513409 | 4.514671 | [
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0.0443042402665... | 6 | 6 | 0.300237 | 0.30808 | 0.300327 | 0.327194 | mattergen | mattergen_base |
cd-251112-0befb13e4b6c4e06b2316ff3851bd96c | La1 N1 | La2 N2 | Cm | 8 | -0.003937 | 2026-02-07 18:47:26 | 1,064 | 3.563583 | 3.33068 | 3.354576 | 0.232902 | 0.023896 | 0.209007 | 0.232902 | -15.869346 | 0.498319 | 0.581233 | 0.401347 | -15.916453 | 0.017933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2232546519827956, 0.0028010090053666, 1.755660777617882], [0.9967867260057582, 3.0288252152455835, 2.0103108160276357], [0.0316927422459314, -0.0429725176082059, 3.7678534020391465]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.220895127087196,0.0,1.7563935109650037],[0.9617984288471196,3.0719694147001673,2.0691243745954826],[0.0,0.0,3.82754771]],"pbc":[true,true,true],"a":3.6686623700000003,"b":3.8266601599999994,"c":3.82754771,"alpha":57.267820219... | 0.493633 | 0.581233 | [
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0.03134330... | 6 | 6 | 0.194261 | 0.676161 | 0.196699 | 0.68769 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_2922076_Hf1Se1 | Hf1 Se1 | Hf1 Se1 | P-6m2 | 187 | -0.000003 | 2026-02-07 18:22:17 | 1,064 | 5.529014 | 5.529823 | 2.32561 | 0.000809 | 3.204212 | 3.203404 | 3.204212 | -15.817827 | 3.677988 | 3.67745 | 2.47965 | -15.669819 | 0.000137 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4857063391767067, 0.0003719882834725, 0.001246238595513], [-1.7437075214332132, 3.0186584273538895, -0.0032050965754937], [-0.0012939176838491, 0.0029017934834014, 3.604289826341687]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.512007407042803, 0.0006095605703102428, 0.0012568767358895232], [-1.756661178481536, 3.0408925785500234, -0.003152485238220213], [-0.0013075828208772263, 0.003029997445237958, 3.6486758291551125]], "pbc": [true, true,... | 3.278363 | 3.677988 | [
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0.0935662... | 6 | 6 | 1.885808 | 3.663467 | 2.236733 | 3.793115 | mattergen | mattergen_base |
mtgn_6032722_ | Hf2 In1 Re1 | Hf2 In1 Re1 | P4/mmm | 123 | -0.000013 | 2026-02-07 19:41:07 | 1,064 | 5.84502 | 5.845023 | 5.062642 | 0.000003 | 0.782381 | 0.782378 | 0.782381 | -36.12161 | 2.198786 | 2.198725 | 0.876894 | -36.365543 | 0.002071 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3200125164967575, -0.0005852121547777, -7.63433019382e-05], [0.0004492112442622, 3.319987519823295, 0.0004842429097538], [0.0010202861822959, -0.0006085303360618, 6.909767955092297]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3492695877151006, -0.0005261994594948914, -0.00023415029974939368], [0.0005173254102275462, 3.3492629174973163, 0.0004270647378751296], [0.0007153204965688873, -0.0007559128982880954, 7.082426003973622]], "pbc": [true... | 1.758135 | 2.198786 | [
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mtgn_6181263_ | Hf1 Nb1 B2 | Hf2 Nb2 B4 | Amm2 | 38 | -0.000002 | 2026-02-07 19:25:47 | 1,064 | 4.588958 | 6.028264 | 6.424071 | 1.439306 | 0.395808 | 1.835114 | 1.835114 | -36.680162 | 2.419242 | 1.104248 | 1.943861 | -36.500244 | 0.004171 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.155797414208155, -0.0029062330874633, 0.0007012214783854], [0.0036024138157141, 3.152833143599215, -1.1793421273512106], [-0.0014432847897349, -0.0107492034458377, 4.780253943466705]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2057332766117264, -0.002752741371792449, 0.0006473074796878423], [0.003851312133871156, 3.1775425588260466, -1.1877258142700216], [-0.0015513198069863913, -0.018218897839649834, 4.794487965139917]], "pbc": [true, true... | 1.82245 | 2.419242 | [
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0.1148619163951... | 6 | 6 | 0.525033 | 1.975449 | 0.541588 | 1.949583 | mattergen | mattergen_base |
mtgn_6152395_ | Hf2 Fe1 Co1 | Hf2 Fe1 Co1 | P4/mmm | 123 | -0.000012 | 2026-02-07 19:14:45 | 1,064 | 5.135205 | 5.135246 | 4.461499 | 0.000041 | 0.673747 | 0.673706 | 0.673747 | -36.68779 | 1.710915 | 1.710921 | 3.699564 | -36.929951 | 0.001814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1142568088133906, -0.000140335592842, -0.0002764735357348], [-0.0002036302281879, 3.114235343184498, 0.0007020706375876], [-0.0001878028769824, -0.0016205831227306, 6.221644157671322]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1508915004227878, 5.2385158285681546e-05, -3.401799049278744e-05], [-1.2606000896229474e-05, 3.151100737490898, 0.0003746675233519391], [0.0003936133173890647, -0.0023819623399683404, 6.279887142690523]], "pbc": [true... | 2.3738 | 3.699564 | [
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0.091504543... | 6 | 6 | 0.463704 | 3.277839 | 0.468218 | 3.201457 | mattergen | mattergen_base |
mtgn_614692_Ti1Se1 | Ti1 Se1 | Ti1 Se1 | P-6m2 | 187 | -0.000003 | 2026-02-07 19:30:05 | 1,064 | 4.912894 | 4.912787 | 5.721479 | 0.000107 | 0.808692 | 0.808586 | 0.808692 | -13.51691 | 2.142831 | 2.143356 | 2.470349 | -13.636302 | 0.000141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-0.0011909740016842, -0.0007602408036683, 3.3675580414804895], [3.386255448626682, -0.0011090094424868, 0.001143414640106], [-1.691905509281099, 2.933255725640832, 0.0001433025442972]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-0.001244283736389257, -0.0008451095578288739, 3.386020135858617], [3.422030160989501, -0.0006724931957998497, 0.0011076993905898942], [-1.7093915975904115, 2.9644165558345703, 9.858086278853939e-05]], "pbc": [true, tru... | 2.252179 | 2.470349 | [
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0.0214133... | 6 | 6 | 0.521881 | 1.804376 | 0.574761 | 1.854958 | mattergen | chemical_system_energy_above_hull |
mtgn_2858013_Ta1Ti1Rh2 | Ta1 Ti1 Rh2 | Ta1 Ti1 Rh2 | P4/mmm | 123 | -0.000016 | 2026-02-07 18:57:40 | 1,064 | 5.921456 | 5.921318 | 4.174695 | 0.000138 | 1.746623 | 1.746762 | 1.746762 | -36.55742 | 2.408183 | 2.407344 | 5.096948 | -36.906166 | 0.001537 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8635603780199728, 0.0004685009567799, -0.0013069936269362], [-0.0003074360513925, 2.863486879839177, -0.0007971297496555], [0.0030194404332773, 0.0014990625009595, 7.1940282362296974]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9400027247398652, 0.00037221613887609376, -0.0012793981548741855], [-0.00042440948139951524, 2.939983906127503, -0.0006936882650750608], [0.003168404956988437, 0.0018095551503129349, 7.176041850263433]], "pbc": [true,... | 3.304158 | 5.096948 | [
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0.036937965... | 6 | 6 | 0.575869 | 1.851212 | 0.555477 | 1.892931 | mattergen | mattergen_base |
mtgn_6115867_ | Ti1 Al1 | Ti1 Al1 | P4/mmm | 123 | -0.000005 | 2026-02-07 19:34:45 | 1,064 | 4.328266 | 4.328218 | 5.052271 | 0.000047 | 0.724052 | 0.724005 | 0.724052 | -12.307619 | 2.116125 | 2.116217 | 2.283449 | -12.448727 | 0.000027 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.766431147870844, 0.0020114728741298, -0.0018478901875326], [-0.0021204095026491, 2.7664434623761784, 7.60354065735e-05], [0.0024671724720269, 9.91829719851e-05, 4.065068610600191]], "pbc": [true, true, true], "a": 2.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.827747897049742, 0.00244550910697292, -0.00050859964959949], [-0.0017794148250149281, 2.8296841404604316, -1.7516411670052003e-07], [0.0044608861861634135, -8.881748910467297e-06, 4.058048984346768]], "pbc": [true, tr... | 2.17193 | 2.283449 | [
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mtgn_6052211_ | Si1 Mo1 Ru2 | Si1 Mo1 Ru2 | P4/mmm | 123 | -0.000006 | 2026-02-07 19:40:55 | 1,064 | 6.648457 | 6.64704 | 4.377836 | 0.001417 | 2.269204 | 2.270621 | 2.270621 | -36.177075 | 2.428247 | 2.423891 | 1.609425 | -36.271507 | 0.000609 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.848071228697599, 0.0003575550835647, -0.0009834591259713], [-0.000142324056626, 2.8483116274892177, -0.0001148462841098], [0.0026092955408999, -6.3348054199e-05, 6.545521074521679]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8885884852893073, 0.0002555399148049188, -0.001048446024686808], [-0.00025140463444317665, 2.888608787109746, -4.8007270523330695e-05], [0.0025144479499089253, 9.224078502665525e-05, 6.600077972306674]], "pbc": [true,... | 2.153854 | 2.428247 | [
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... | 6 | 6 | 0.286866 | 0.571669 | 0.28485 | 0.574825 | mattergen | mattergen_base |
mtgn_6198082_ | Sc1 Ni1 | Sc1 Ni1 | Pm-3m | 221 | -0 | 2026-02-07 19:30:27 | 1,064 | 4.985804 | 4.998902 | 4.998946 | 0.013098 | 0.000044 | 0.013142 | 0.013142 | -12.653789 | 2.697228 | 2.697892 | 2.697899 | -13.111577 | 0.000305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1216225727070257, 0.0004662982827417, -1.91787145935e-05], [-0.0005185739114308, 3.1237856246367484, 2.99232769016e-05], [2.11551744448e-05, 1.29342243228e-05, 3.1237926766150643]], "pbc": [true, true, true], "a": 3.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.164914346987863, 0.0002855635362073096, -2.8124824015459447e-05], [-0.0007130771459703117, 3.1669584536427435, 1.2529426092581435e-05], [1.2764144978146538e-05, -4.694540753415034e-06, 3.166965664571948]], "pbc": [tru... | 2.697673 | 2.697899 | [
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0.035771... | 6 | 6 | 0.403116 | 2.361034 | 0.339154 | 2.29411 | mattergen | mattergen_base |
mtgn_4176132_MnIr | Mn2 Ir2 | Mn2 Ir2 | Pmma | 51 | -0.000022 | 2026-02-07 19:21:14 | 1,064 | 8.307731 | 6.244101 | 7.829643 | 2.06363 | 1.585542 | 0.478088 | 2.06363 | -36.467999 | 2.425963 | 3.786357 | 2.513148 | -36.666275 | 0.00397 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6312460679175547, -0.0011295977056087, 0.0012129991123586], [0.0017035169244014, 4.116629181835815, -0.0024278526617141], [-0.0019945902684696, 0.0027156703299598, 4.533925259011157]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6591291977450098, -0.0012767183022180473, 0.0013577443612289403], [0.0015157451187997803, 4.174814355297223, -0.0022968751393995348], [-0.0017948867347160474, 0.00293528119474224, 4.59570215398667]], "pbc": [true, tru... | 2.908489 | 3.786357 | [
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-0.12950... | 6 | 6 | 1.671731 | 1.208627 | 1.61106 | 1.342344 | mattergen | mattergen_base |
mtgn_3342791_Y1Nb1Ru2 | Y1 Nb1 Ru2 | Y1 Nb1 Ru2 | P4/mmm | 123 | -0.000019 | 2026-02-07 19:41:58 | 1,064 | 5.574475 | 5.575281 | 4.40892 | 0.000806 | 1.166361 | 1.165554 | 1.166361 | -36.370987 | 2.581176 | 2.580516 | 4.875672 | -36.426502 | 0.001593 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1851496194418494, -0.0010113891191322, 0.0022930150925383], [0.0009001522946549, 3.1850736944627798, 0.0020186689639705], [-0.0050675527525194, -0.0045839222272034, 6.760562962662929]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.254125755897266, -0.0012702264132898615, 0.0016734294530165977], [0.0006831348857560707, 3.2553397949844127, 0.001470257470212766], [-0.006491581901233927, -0.005848728688400199, 6.793109040960282]], "pbc": [true, tru... | 3.345788 | 4.875672 | [
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mtgn_6142308_ | Lu1 Rh1 | Lu1 Rh1 | Pm-3m | 221 | -0.000002 | 2026-02-07 18:52:52 | 1,064 | 5.07634 | 5.076946 | 5.076523 | 0.000606 | 0.000423 | 0.000183 | 0.000606 | -13.65968 | 0.480553 | 0.480397 | 0.480506 | -13.920826 | 0.000202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.329320716027898, -0.0002968792044402, -0.0001028611694531], [0.0005456388937189, 3.329519829182117, 0.0002027299506457], [7.82690470736e-05, -8.60851023907e-05, 3.3293825724393113]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3573884838350265, -0.00039201773107736275, -0.00010031854281479894], [0.00045765401473563306, 3.3579669836635513, 0.00015662669610618798], [8.23386468935123e-05, -0.00013466204004952497, 3.357764778191425]], "pbc": [t... | 0.480485 | 0.480553 | [
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-0.03... | 6 | 6 | 0.369699 | 0.83632 | 0.350714 | 0.843853 | mattergen | mattergen_base |
mtgn_5576471_Gd2Ru | Gd2 Ru1 | Gd8 Ru4 | Fm-3m | 225 | -0.028866 | 2026-02-08 00:00:45 | 1,064 | 4.743013 | 4.783141 | 4.752905 | 0.040128 | 0.030236 | 0.009892 | 0.040128 | -38.049722 | 3.746648 | 3.700748 | 3.735547 | -38.176327 | 0.000077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.122497827887793, -0.0011454448121702, 2.380677911328397], [1.3757472523319854, 3.881769434934352, 2.382225341328061], [-0.0016934886308136, -0.0007078797917168, 4.760848003402957]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1770479003647125, -0.00118563488832782, 2.4139009263101063], [1.394442797598343, 3.9336916901867407, 2.4145791284997675], [0.000526789792629055, -0.0002217302320960717, 4.823403885391404]], "pbc": [true, true, true], ... | 3.727648 | 3.746648 | [
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mtgn_3594982_Re1Pt2 | Re1 Pt2 | Re2 Pt4 | I4/mmm | 139 | -0.000009 | 2026-02-07 23:55:48 | 1,064 | 5.600732 | 5.622844 | 7.597756 | 0.022112 | 1.974912 | 1.997024 | 1.997024 | -24.963693 | 3.53436 | 3.565091 | 3.532194 | -24.959705 | 0.008937 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.673984851133702, 0.0009568489898862, -0.6092543267608473], [-0.1385746122905678, 2.670607483759043, -0.6085716683862114], [0.0126317749857171, 0.0116668632433415, 6.190513811858979]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7165964883579288, -3.6016198422417154e-06, -0.6205830667164586], [-0.14170712883320274, 2.713346416771233, -0.6196668478554153], [0.015258771210465857, 0.014917799025162576, 6.316287796017434]], "pbc": [true, true, tr... | 3.543882 | 3.565091 | [
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0.0941249227... | 6 | 6 | 1.300582 | 4.789288 | 1.267031 | 4.759354 | mattergen | mattergen_base |
mtgn_6023622_ | V1 Mo2 | V2 Mo4 | I4/mmm | 139 | -0.000006 | 2026-02-07 22:54:48 | 1,064 | 4.909661 | 4.955037 | 6.474805 | 0.045377 | 1.519768 | 1.565145 | 1.565145 | -31.175823 | 3.265083 | 3.239552 | 3.461517 | -31.147095 | 0.001107 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9192182508268023, -0.0120922901250853, -0.9097261152735643], [-0.2859491101512736, 2.9057456346898514, -0.9077737539654096], [-0.0137373595423904, -0.0181061309606264, 5.05086106562085]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.969634382361084, -0.005609248465020852, -0.9293356762680882], [-0.284178359879258, 2.956488817554803, -0.9271954079440363], [-0.016673762721669337, -0.021118437738795945, 5.15123991121965]], "pbc": [true, true, true],... | 3.322051 | 3.461517 | [
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0.3167228601073... | 6 | 6 | 0.7142 | 2.416526 | 0.756441 | 2.421143 | mattergen | mattergen_base |
mtgn_1285027_V1Mo1W1 | V1 Mo1 W1 | V2 Mo2 W2 | I4mm | 107 | -0.000002 | 2026-02-07 22:39:53 | 1,064 | 4.749495 | 4.810574 | 5.972896 | 0.061079 | 1.162321 | 1.2234 | 1.2234 | -33.212346 | 3.122532 | 3.096179 | 3.486199 | -33.210968 | 0.002592 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.925373745253435, -0.0001052035142111, -0.9274127123036393], [-0.2965387923564871, 2.9100130353341975, -0.9283606537023495], [0.0040325962415608, 0.0060477943987422, 5.060839001629907]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9723979538695104, 0.00010323785220356487, -0.9452558963148513], [-0.30111211228775514, 2.9568192481677538, -0.9462709999422615], [0.006917469420656924, 0.00918445800529078, 5.167059652899946]], "pbc": [true, true, tru... | 3.23497 | 3.486199 | [
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0.336980676319... | 6 | 6 | 0.837853 | 2.121582 | 0.891197 | 2.21402 | mattergen | mattergen_base |
mtgn_6015819_ | Mn1 Al1 Cr1 | Mn2 Al2 Cr2 | I4mm | 107 | -0.000012 | 2026-02-08 01:00:45 | 1,064 | 6.429261 | 6.438231 | 5.566681 | 0.008971 | 0.87155 | 0.86258 | 0.87155 | -22.851622 | 2.797087 | 2.805802 | 1.632005 | -23.08683 | 0.00788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7002204430198433, -0.0025388373034996, -0.830440433744932], [-0.2549552580196932, 2.688123963484732, -0.8306445543669363], [-0.0013727341091178, -0.0011965597450299, 4.786158668448514]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7514549067231404, -0.001741278191356674, -0.8470658016294302], [-0.25916768007579827, 2.738939053028891, -0.8479782679201061], [-0.03262469820636164, -0.03677956526877213, 4.780516056179412]], "pbc": [true, true, true... | 2.411631 | 2.805802 | [
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-0.057654... | 6 | 6 | 0.299675 | 1.310284 | 0.300244 | 1.327802 | mattergen | mattergen_base |
mtgn_4066235_Ta2Ru | Ta2 Ru1 | Ta4 Ru2 | I4/mmm | 139 | -0.000002 | 2026-02-07 22:32:40 | 1,064 | 4.125461 | 4.19638 | 4.143032 | 0.070918 | 0.053348 | 0.01757 | 0.070918 | -33.821283 | 2.63259 | 2.561875 | 3.573361 | -33.909534 | 0.003883 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.026040122193437, -0.009050763278148, -0.9329342333010683], [-0.297661096081342, 3.011602097169955, -0.9321702761359283], [-0.0103826929056063, -0.012775050045558, 5.292434116012665]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0418543495412553, -0.0010059654161316898, -0.9428844521541253], [-0.29130748278052143, 3.027983317693558, -0.9425886048677503], [0.024161960308007137, 0.024369027235483152, 5.461239361478793]], "pbc": [true, true, tru... | 2.922609 | 3.573361 | [
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0.0466333681... | 6 | 6 | 0.338973 | 2.881894 | 0.34875 | 2.794215 | mattergen | mattergen_base |
mtgn_1304128_V2H1 | V2 H1 | V4 H2 | C222 | 21 | -0.000007 | 2026-02-08 00:32:47 | 1,064 | 4.683262 | 4.809168 | 7.463764 | 0.125906 | 2.654596 | 2.780502 | 2.780502 | -21.652698 | 3.125866 | 2.895979 | 3.116082 | -21.913469 | 0.016317 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6299284947787096, -0.0065383309557251, 0.0025107867392185], [-0.9002982082703712, 2.471383089093933, -0.0028336856756318], [-0.0002378910712661, 0.0020188190553081, 4.310711573105547]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.658809110622264, 0.02067785431327877, 0.0024173535537867544], [-0.8845100599862682, 2.5091215364301425, -0.002518244710462041], [-0.00048237731844468407, 0.0026406569966026024, 4.4162205040861595]], "pbc": [true, true... | 3.045976 | 3.125866 | [
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-0.0085148915... | 6 | 6 | 0.50004 | 2.580758 | 0.544971 | 2.529518 | mattergen | mattergen_base |
mtgn_6045979_ | Co1 Pt2 | Co2 Pt4 | I4/mmm | 139 | -0.000009 | 2026-02-08 02:25:00 | 1,064 | 5.499916 | 5.503389 | 5.769212 | 0.003473 | 0.265823 | 0.269296 | 0.269296 | -19.508496 | 4.198746 | 4.202093 | 4.501534 | -19.466061 | 0.002642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6230497596122895, -0.0020321497863582, -0.6062527168143296], [-0.1432547363093254, 2.619372579833634, -0.6043777437374468], [0.0017336445969872, -0.0028275630625059, 5.965089836742836]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.664872104810364, 0.0003683306851914752, -0.618800521459786], [-0.14292496875013547, 2.6627445358634785, -0.6160944720195237], [0.0003594307324540305, -0.0025242107223427883, 6.082591603718637]], "pbc": [true, true, tr... | 4.300791 | 4.501534 | [
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0.11914222... | 6 | 6 | 2.419003 | 6.096118 | 2.110937 | 6.298157 | mattergen | mattergen_base |
mtgn_3520422_Pd1Au1 | Pd1 Au1 | Pd1 Au1 | P4/mmm | 123 | -0.000045 | 2026-02-07 22:16:53 | 1,064 | 4.101415 | 4.097672 | 4.773993 | 0.003742 | 0.67632 | 0.672578 | 0.67632 | -8.558522 | 2.567626 | 2.619011 | 4.524976 | -8.611036 | 0.000202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7499172369577756, 0.6537587212963473, -0.0012514386497315], [-0.6546856805574356, 2.7520512987961796, -0.0039471585991758], [0.0005763798413364, 0.0059813257753204, 3.9586190036360787]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8429097500937734, 0.6810589628555722, 0.0008350665840702002], [-0.6716500041446865, 2.8451734141173266, -0.006332920681590813], [0.004120929269777634, 0.0036335006172680366, 3.931163390704736]], "pbc": [true, true, tr... | 3.237204 | 4.524976 | [
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0.084525300... | 6 | 6 | 1.21664 | 2.715307 | 1.270731 | 2.996481 | mattergen | mattergen_base |
mtgn_3553427_Ta1Be2 | Ta1 Be2 | Ta1 Be2 | P6/mmm | 191 | -0.000001 | 2026-02-08 02:14:51 | 1,064 | 4.511353 | 5.815445 | 5.815286 | 1.304092 | 0.000159 | 1.303933 | 1.304092 | -19.95713 | 0.132699 | 4.211793 | 4.211977 | -20.03027 | 0.000023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9682728096966415, 0.0003215159692394, 9.94931167819e-05], [-0.0002069239416371, 3.1113891214138403, -1.7986032386324091], [-0.0001210750037929, 0.0018522762285141, 3.5938222052153272]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.219573119831334, 0.0003400987178074837, 9.858861950792948e-05], [-0.00021032524054377436, 3.0358436245561977, -1.7548135940949432], [-0.00012700526138547047, 0.001892578269729274, 3.5064728289082487]], "pbc": [true, t... | 2.852156 | 4.211977 | [
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mtgn_3335982_Ce1Si1Ni1 | Ce1 Si1 Ni1 | Ce1 Si1 Ni1 | P-6m2 | 187 | -0.000006 | 2026-02-08 02:27:48 | 1,064 | 4.56854 | 5.28575 | 5.286409 | 0.71721 | 0.000658 | 0.717868 | 0.717868 | -18.997032 | 2.701344 | 4.081294 | 4.081448 | -19.336811 | 0.000071 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7752834088311826, 0.0011952872408396, 0.0001968022319446], [-0.0004709998843557, 3.5267315086027335, -2.0345898842211896], [-0.0001928538919392, -0.0006956341928224, 4.07218806299409]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8437910704225144, 0.0009381520209219573, 0.0001871237717359314], [-0.000722265399657143, 3.550632669291677, -2.0481981683062296], [-0.00020887261020940403, -0.0005635056623270233, 4.099661928474158]], "pbc": [true, tr... | 3.621362 | 4.081448 | [
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0.0335650... | 6 | 6 | 0.447721 | 1.255477 | 0.416495 | 1.201816 | mattergen | mattergen_base |
mtgn_6130982_ | Hf1 Sb1 H1 | Hf1 Sb1 H1 | P-6m2 | 187 | -0 | 2026-02-08 02:32:48 | 1,064 | 2.982141 | 2.977317 | 5.272056 | 0.004824 | 2.294739 | 2.289915 | 2.294739 | -19.008828 | 1.442554 | 1.440492 | 3.882689 | -18.805824 | 0.000345 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.701298077680548, 0.0017552102134478, -5.97612023789e-05], [-1.8526015088856271, 3.2043850905307134, 0.0002390227745286], [-8.57300890063e-05, -9.08102088164e-05, 3.9205997031091173]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7301105342625456, 0.00032315956290550064, 1.9869199866523684e-05], [-1.8682736243689164, 3.2270451921674024, 0.00025108938393181274], [-1.8816248412610858e-06, -3.0634978163920554e-05, 3.97207287500335]], "pbc": [true... | 2.255245 | 3.882689 | [
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0.032170... | 6 | 6 | 0.217702 | 1.817378 | 0.221719 | 1.880199 | mattergen | mattergen_base |
mtgn_4103360_FePd2 | Fe1 Pd2 | Fe2 Pd4 | I4/mmm | 139 | -0.000025 | 2026-02-08 02:30:07 | 1,064 | 5.112155 | 5.128786 | 5.935869 | 0.016631 | 0.807082 | 0.823714 | 0.823714 | -18.944595 | 3.232218 | 3.232685 | 3.980369 | -19.108925 | 0.008564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.57499258648218, -0.0002443762098808, -0.8465882819080444], [-0.2760775529728144, 2.5604304824170168, -0.848942613705545], [0.5066434705052547, 0.5681699399678835, 5.882789719249153]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6731689948820323, -0.0020477305905943783, -0.8799220044857955], [-0.28671140050926425, 2.6447936707538737, -0.8772784132824165], [0.45174601935197406, 0.5160860733304229, 5.88987550744938]], "pbc": [true, true, true],... | 3.481757 | 3.980369 | [
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0.092495676... | 6 | 6 | 0.721545 | 2.332352 | 0.736794 | 2.28696 | mattergen | mattergen_base |
mtgn_6107966_ | Ir2 Rh1 | Ir4 Rh2 | Immm | 71 | -0.000001 | 2026-02-08 00:28:48 | 1,064 | 4.723442 | 5.024375 | 4.754864 | 0.300933 | 0.26951 | 0.031422 | 0.300933 | -25.022357 | 4.840114 | 6.222575 | 5.478516 | -25.088398 | 0.002075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5894008694230815, 0.0010664021944849, -0.7849796911111117], [-0.4727900201945196, 3.4516811653625235, -1.5591794030520554], [-0.0002132389122056, 0.005944913297648, 4.6719052274523865]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.616870358726282, 0.0005159059787095515, -0.7931552251677424], [-0.48087162092449426, 3.496906040241404, -1.5830512616183423], [0.00433422548507428, 0.0030972776167982794, 4.735572185239325]], "pbc": [true, true, true]... | 5.513735 | 6.222575 | [
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0.01488767... | 6 | 6 | 1.303202 | 2.371954 | 1.35271 | 2.407794 | mattergen | mattergen_base |
mtgn_3537906_Ta1Ti1C1 | Ta1 Ti1 C1 | Ta1 Ti1 C1 | P3m1 | 156 | -0.000002 | 2026-02-07 22:56:58 | 1,064 | 5.873017 | 5.87422 | 5.063771 | 0.001202 | 0.810449 | 0.809246 | 0.810449 | -30.511553 | 2.464474 | 2.465757 | 1.392687 | -30.892639 | 0.011062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0587065897613663, -0.0008985509217359, 0.0021249631733831], [-1.530193121603635, 2.6488861402649992, -0.0019875332098591], [0.0005377277366128, 0.0007704416414912, 4.871642649264912]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0968737658406726, -0.0005662423123046661, 0.002338450151064658], [-1.5489896578029478, 2.682255230019572, -0.002035037690845862], [0.000849467431844871, 0.0009055840155671547, 4.912880236265155]], "pbc": [true, true, ... | 2.10764 | 2.465757 | [
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0.196572857239... | 6 | 6 | 0.679379 | 2.737982 | 0.666827 | 2.643808 | mattergen | mattergen_base |
mtgn_6023330_ | Sn1 Se1 | Sn2 Se2 | Imm2 | 44 | -0.000014 | 2026-02-07 22:18:47 | 1,064 | 4.046157 | 4.036301 | 4.053909 | 0.009855 | 0.017607 | 0.007752 | 0.017607 | -8.223528 | 1.188733 | 1.201137 | 1.193305 | -8.345346 | 0.013996 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.677609307974086, 0.0025426770092201, 2.120862355236853], [1.230803622047598, 3.477347085810856, 2.1102628963437335], [0.0013923660278159, 0.0112343550163068, 4.245097126431629]], "pbc": [true, true, true], "a": 4.2453... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7131693053478445, 0.0013783898749668581, 2.140428083525773], [1.2464284481442163, 3.544103805356689, 2.1212743592348713], [-0.00046069635087096127, -0.00023092345898772002, 4.287501057988388]], "pbc": [true, true, tru... | 1.194392 | 1.201137 | [
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0.09214733... | 6 | 6 | 0.64587 | 1.740174 | 0.75583 | 1.850215 | mattergen | mattergen_base |
mtgn_3696531_Si1Pt2 | Si1 Pt2 | Si4 Pt8 | Fm-3m | 225 | -0.000012 | 2026-02-08 02:18:47 | 1,064 | 2.795747 | 2.790912 | 2.786081 | 0.004835 | 0.00483 | 0.009666 | 0.009666 | -19.688234 | 8.950201 | 8.95048 | 8.950439 | -19.696629 | 0.000163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4712984871012806, -0.0011105765529514, 2.008025700044411], [1.1581233682163798, 3.2736219419114647, 2.0073322580659143], [-0.0013021244727433, 0.0006101444285384, 4.009996757069174]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.520150297647008, -0.0005459617685138139, 2.0366213475755623], [1.1756640324703094, 3.3193971925109427, 2.0347157239073383], [-0.00043273371434772825, -0.00022761096841046624, 4.065567371326379]], "pbc": [true, true, t... | 8.950373 | 8.95048 | [
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0.052020343818... | 6 | 6 | 0.259312 | 1.258462 | 0.255457 | 1.161284 | mattergen | mattergen_base |
mtgn_5570298_EuH2 | Eu1 H2 | Eu4 H8 | Fm-3m | 225 | -0.000004 | 2026-02-08 02:43:39 | 1,064 | 1.8036 | 1.803698 | 1.80413 | 0.000098 | 0.000432 | 0.00053 | 0.00053 | -18.741114 | 1.469616 | 1.469703 | 1.470709 | -18.686655 | 0.00007 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.416851867276227, -0.0023340337298385, 1.9746985054962738], [1.1382754910924995, 3.2205456942593873, 1.9764188063012427], [-0.002395438269418, -0.0035030116892116, 3.9459933760006374]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4432120674773428, -0.0023553815168653514, 1.989871688252917], [1.147025737304004, 3.2453775019698603, 1.9916538638262602], [-0.0024708463019036185, -0.0035107283991715706, 3.9764121198367044]], "pbc": [true, true, tru... | 1.470009 | 1.470709 | [
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-0.029725... | 6 | 6 | 0.229898 | 1.009295 | 0.204616 | 1.001486 | mattergen | space_group |
mtgn_3038194_Y1Ni1P1 | Y1 Ni1 P1 | Y1 Ni1 P1 | P-6m2 | 187 | -0.000003 | 2026-02-08 01:26:38 | 1,064 | 4.910329 | 4.971625 | 4.977815 | 0.061296 | 0.00619 | 0.067486 | 0.067486 | -20.983087 | 0.748484 | 3.729002 | 3.720126 | -21.328459 | 0.000087 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.805254696616586, 0.0034785412120241, -0.0041024553449523], [-0.0051786239202389, 3.354733677290676, -1.9422546079854168], [0.0042185805735958, 0.0041177797405971, 3.8768089600574815]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.884523999044728, 0.003209381062232696, -0.004618015191232202], [-0.005290871559611649, 3.3751511021261056, -1.9531311068266248], [0.0038089961384553247, 0.00513011065690116, 3.9002253479010025]], "pbc": [true, true, t... | 2.732537 | 3.729002 | [
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0.12619... | 6 | 6 | 0.324947 | 1.52 | 0.42048 | 1.576718 | mattergen | mattergen_base |
mtgn_3478061_Ta1Pd2 | Ta1 Pd2 | Ta2 Pd4 | Immm | 71 | -0.000005 | 2026-02-08 00:53:38 | 1,064 | 5.594338 | 5.19005 | 4.827248 | 0.404289 | 0.362801 | 0.76709 | 0.76709 | -23.627868 | 2.324225 | 2.66693 | 1.938641 | -23.481544 | 0.008469 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6867578904691234, -0.0087113325984375, -0.8378447105538134], [-0.4690631298269415, 3.5237187407022885, -1.527648297597443], [0.0347136450986522, -0.0306727316477623, 4.816739142792262]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.893329983904933, -0.0070025969531264404, -0.9035062704048672], [-0.4470304756484546, 3.3888121842851286, -1.4680587883300005], [-0.05312795139702548, 0.07859231638666117, 4.904106406681443]], "pbc": [true, true, true]... | 2.309932 | 2.66693 | [
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0.06568136... | 6 | 6 | 0.583845 | 2.139456 | 0.550898 | 2.061616 | mattergen | mattergen_base |
cd-251124-d2e5a32b0fd74111835de392db257796 | Ta2 Mo1 | Ta4 Mo2 | I4/mmm | 139 | -0.000001 | 2026-02-07 22:34:46 | 1,064 | 5.576607 | 5.454807 | 4.933273 | 0.1218 | 0.521534 | 0.643333 | 0.643333 | -35.100863 | 2.821851 | 2.945915 | 3.948403 | -34.983925 | 0.002573 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0530377697338347, -0.008527316514364, -0.9571436767763299], [-0.3107401604927443, 3.0371971938639195, -0.9565859022831533], [0.0054908694063627, 0.0054103774053987, 5.360671239693539]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1075891135549147,0.0,-0.9742306122362628],[-0.3075399681772814,3.0912511341840454,-0.9732853404555368],[0.0,0.0,5.43854264]],"pbc":[true,true,true],"a":3.25672157,"b":3.2554106900000006,"c":5.43854264,"alpha":107.396029910000... | 3.238723 | 3.948403 | [
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0.184359375... | [
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0.17659639834... | 6 | 6 | 0.373956 | 2.859895 | 0.354837 | 2.868391 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-076ae512ee2a443ba08f242eb3f78ed0 | Hf1 Se2 | Hf1 Se2 | P-3m1 | 164 | -0.000035 | 2026-02-08 02:10:50 | 1,064 | 5.169356 | 5.167858 | 3.524438 | 0.001498 | 1.64342 | 1.644918 | 1.644918 | -20.97648 | 0.3224 | 0.321497 | 0.129865 | -20.982265 | 0.029812 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7351514321600376, -0.0001980151540509, 0.0117319461270906], [-1.8669405758676232, 3.234773809650355, 0.0005060264879526], [-0.0086008010956281, -0.0034998660501162, 6.22173422013036]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7730763160168066,0.0,0.01758186985626312],[-1.8857236754122277,3.2673324853384718,-0.0003076232261571571],[0.0,0.0,6.65034275]],"pbc":[true,true,true],"a":3.77311728,"b":3.7724548299999996,"c":6.65034275,"alpha":90.00467216,"... | 0.25792 | 0.3224 | [
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0.064449351... | [
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0.07114859... | 6 | 6 | 1.534687 | 0.3721 | 1.693251 | 0.422969 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_6020953_ | Ta1 Se2 | Ta3 Se6 | R3m | 160 | -0.00007 | 2026-02-08 01:25:51 | 1,064 | 3.489991 | 3.600675 | 2.918997 | 0.110684 | 0.681678 | 0.570995 | 0.681678 | -21.268706 | 0.123453 | 0.140932 | 0.366119 | -21.261757 | 0.045554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.344492680029922, -0.0056532292731908, 0.8078464673200101], [1.5683648293592196, 2.9540367564278056, 0.8076324358546157], [0.1483219127663674, 0.0859511398961524, 6.708925065523074]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.380051169912163, 0.00019224346809711506, 0.8208413302749433], [1.590169503668091, 2.982271454679852, 0.8209248232422506], [0.019498501916900692, 0.011351173804735312, 7.345807734358426]], "pbc": [true, true, true], "a... | 0.210168 | 0.366119 | [
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0.108382... | [
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0.108343... | 6 | 6 | 1.174952 | 1.824193 | 1.12361 | 1.871546 | mattergen | mattergen_base |
mtgn_3638366_V1Pd2 | V1 Pd2 | V2 Pd4 | Immm | 71 | -0.000029 | 2026-02-08 02:12:54 | 1,064 | 5.619638 | 5.103883 | 6.463766 | 0.515755 | 1.359883 | 0.844128 | 1.359883 | -20.102113 | 3.333426 | 3.051921 | 3.080774 | -20.199873 | 0.000945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5028067089554593, -0.0035386258048423, -0.9009352797261869], [-0.4632995298164533, 3.5648896984595115, -1.290197826266147], [0.266333988433369, -0.3191879934603123, 4.656049360160788]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5846071027412245, -0.0027013196213769948, -0.9317135196018703], [-0.4671075534190597, 3.600294217194667, -1.3062069954743214], [0.25356544303161455, -0.30914201171533806, 4.755755132352955]], "pbc": [true, true, true]... | 3.155374 | 3.333426 | [
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-0.0051785... | 6 | 6 | 0.986832 | 2.998794 | 0.967505 | 2.760557 | mattergen | mattergen_base |
mtgn_3512431_Hf2Re1 | Hf2 Re1 | Hf4 Re2 | I4/mmm | 139 | -0.000017 | 2026-02-07 22:47:09 | 1,064 | 4.572131 | 4.588274 | 3.276468 | 0.016143 | 1.311806 | 1.295663 | 1.311806 | -32.950964 | 2.155013 | 2.151223 | 3.472642 | -33.09449 | 0.006066 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1584323876592855, -0.010420076225094, -0.9316717316778751], [-0.2827910627522454, 3.145848316832075, -0.9313277120737568], [-0.0253742272348953, -0.0263788810911982, 5.62101047468281]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.185030587784725, -0.0033661126452737733, -0.9486090633644088], [-0.27822492913786, 3.172657470218725, -0.9488273602958334], [-0.010758231955766187, -0.011439032150287793, 5.7731697876095405]], "pbc": [true, true, true... | 2.592959 | 3.472642 | [
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-0.043902793... | 6 | 6 | 0.541344 | 3.301892 | 0.511531 | 3.094765 | mattergen | mattergen_base |
mtgn_3302138_Ta2H1 | Ta2 H1 | Ta4 H2 | C222 | 21 | -0.000005 | 2026-02-07 23:40:46 | 1,064 | 5.877474 | 5.694137 | 6.743632 | 0.183337 | 1.049496 | 0.866159 | 1.049496 | -27.533555 | 2.072872 | 1.650118 | 2.060358 | -27.428625 | 0.003943 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8989510034025723, 0.0098658874242837, -0.0030418840727857], [-0.9308192284611724, 2.7454980976238903, 0.0024970401581504], [0.0041092357822573, -0.0022330851277799, 4.729922689155726]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9215841454796885, 0.013512953354377145, -0.0029664030165872236], [-0.9347084529517051, 2.767823933519702, 0.002665091615166642], [0.004387991793910625, -0.0019887716352981867, 4.845691895407838]], "pbc": [true, true, ... | 1.927783 | 2.072872 | [
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0.0018712723401... | 6 | 6 | 0.447572 | 3.017611 | 0.481493 | 3.001539 | mattergen | mattergen_base |
mtgn_6041382_ | Gd1 Ga1 Ge1 | Gd1 Ga1 Ge1 | P3m1 | 156 | -0.000007 | 2026-02-07 23:50:45 | 1,064 | 4.410503 | 5.417948 | 5.416925 | 1.007446 | 0.001023 | 1.006423 | 1.007446 | -23.477122 | 2.984365 | 2.81554 | 2.815472 | -23.710075 | 0.004098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.310995895552356, 0.0176811252217518, -0.0082805296896718], [-0.0191133441291631, 3.596002794455833, -2.077508079958521], [0.0077402342461011, 0.0018325302129179, 4.153230194662639]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.273322749506297, 0.020166672253208083, -0.009482891049433137], [-0.01642675638258093, 3.6242765469972587, -2.0927135888936035], [0.006563828283552582, 0.00010251218790097657, 4.180607158607408]], "pbc": [true, true, t... | 2.871792 | 2.984365 | [
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0.036105... | 6 | 6 | 0.335377 | 1.503674 | 0.32915 | 1.490161 | mattergen | mattergen_base |
mtgn_3576390_Mo1Pd2 | Mo1 Pd2 | Mo2 Pd4 | I4/mmm | 139 | -0.000019 | 2026-02-08 01:04:50 | 1,064 | 4.319461 | 4.311347 | 6.050359 | 0.008114 | 1.739012 | 1.730898 | 1.739012 | -21.603795 | 4.436017 | 4.40367 | 4.211667 | -21.480328 | 0.00532 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6580159538520785, -0.0079429537207265, -0.6005909594221334], [-0.141381017256544, 2.654845398652097, -0.5988474802068849], [0.0132435806466298, 0.0089259443319446, 6.230213074155163]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.70669764359766, -0.0014578808313395258, -0.6131437536753329], [-0.13757431370267703, 2.7018247270548468, -0.612351893739803], [0.009533968450748937, 0.002637152191150801, 6.342906448814138]], "pbc": [true, true, true]... | 4.350451 | 4.436017 | [
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0.165108391207... | 6 | 6 | 1.060849 | 2.185508 | 1.248881 | 2.088043 | mattergen | mattergen_base |
mtgn_1051972_Ta1Mo2 | Ta1 Mo2 | Ta2 Mo4 | I4/mmm | 139 | -0.000007 | 2026-02-07 22:36:45 | 1,064 | 5.440358 | 5.36317 | 6.18192 | 0.077188 | 0.81875 | 0.741562 | 0.81875 | -34.273458 | 4.181949 | 4.099889 | 2.729201 | -34.031155 | 0.003365 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0185837632104167, -0.0023998087678379, -0.9389066206795937], [-0.2922862766785098, 3.0041258528768027, -0.9399976814567207], [-0.0203347309297665, -0.0207074241362576, 5.240955746204138]], "pbc": [true, true, true], "... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0663878662868167, -0.0020251153079297772, -0.9558283680010309], [-0.2964316938122059, 3.051582731882886, -0.9567051362456975], [-0.0211746329934224, -0.02119773587104162, 5.333758468145814]], "pbc": [true, true, true]... | 3.670346 | 4.181949 | [
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0.3366217038190... | 6 | 6 | 1.0922 | 3.199179 | 1.206571 | 3.270894 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6108373_ | V2 Re1 | V4 Re2 | I4/mmm | 139 | -0.000007 | 2026-02-07 22:48:46 | 1,064 | 5.171979 | 5.180669 | 5.612244 | 0.00869 | 0.431575 | 0.440265 | 0.440265 | -31.277051 | 3.510465 | 3.486278 | 4.296659 | -31.601978 | 0.0042 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8419036487235174, 0.0008131152721356, -0.8923233229071031], [-0.2798058671112901, 2.828258486260004, -0.8917411059315269], [-0.0163888669917446, -0.0191722183378186, 4.937982636744408]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8926389894281903, 0.0009699208948361004, -0.9064092960020218], [-0.28465960509441157, 2.87903165803797, -0.9058176530365347], [-0.016351642676531858, -0.019151446580226106, 5.016957972712824]], "pbc": [true, true, tru... | 3.764467 | 4.296659 | [
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-0.01365615... | 6 | 6 | 0.736469 | 3.997961 | 0.706872 | 3.830726 | mattergen | mattergen_base |
mtgn_3303493_Ta1Pt2 | Ta1 Pt2 | Ta2 Pt4 | I4/mmm | 139 | -0.000008 | 2026-02-08 00:02:45 | 1,064 | 5.568023 | 5.580926 | 5.796855 | 0.012903 | 0.21593 | 0.228833 | 0.228833 | -26.254379 | 0.540443 | 0.554738 | 0.779957 | -26.187176 | 0.003406 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.153329502818392, -0.0026906770725753, -1.177737650476242], [-0.44034399431358, 3.1221715942583983, -1.178909911431928], [0.0038090962332984, 0.0062279946501583, 4.8124622690314185]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.195960960003829, -0.0017808541255589776, -1.1948004666480407], [-0.4455493424283973, 3.165226842177304, -1.1964985404547546], [0.00795453777146967, 0.010241977751527687, 4.8931236475316675]], "pbc": [true, true, true]... | 0.625046 | 0.779957 | [
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0.157939282... | 6 | 6 | 0.591129 | 2.449529 | 0.604272 | 2.355182 | mattergen | mattergen_base |
mtgn_6111450_ | Be1 Si1 Os1 | Be2 Si2 Os2 | I4mm | 107 | -0.000004 | 2026-02-08 00:36:41 | 1,064 | 4.194884 | 4.198564 | 4.260877 | 0.00368 | 0.062313 | 0.065993 | 0.065993 | -21.88674 | 0.038106 | 0.037953 | 0.034207 | -21.589466 | 0.003044 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.798335611748839, 0.000138859727811, -1.023494253084371], [-0.3744526299300164, 2.772914324953526, -1.0243172768733928], [0.0003445708558064, 0.0015358983750519, 4.337976081015234]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.829276519148468, -8.519453665810626e-05, -1.0352481782541632], [-0.3786836866633756, 2.803312179483301, -1.0357176487377344], [-0.004904601678717004, -0.003894445181592781, 4.373423748835104]], "pbc": [true, true, tru... | 0.036755 | 0.038106 | [
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mtgn_3410341_Hf1Pd1Au1 | Hf1 Pd1 Au1 | Hf2 Pd2 Au2 | I4mm | 107 | -0.000003 | 2026-02-08 02:11:49 | 1,064 | 4.813182 | 4.809567 | 4.939799 | 0.003615 | 0.130232 | 0.126617 | 0.130232 | -20.737107 | 1.586102 | 1.541989 | 1.654997 | -20.528353 | 0.003412 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2289095941883597, 0.002349738784326, -1.2155308671995142], [-0.4587419380249182, 3.195563964689056, -1.2166179326509274], [0.0181399333670208, 0.0231608504468119, 4.945408526893512]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2869061707603238, 0.002009753797606772, -1.236716085385665], [-0.46725043670552757, 3.2530324085447098, -1.2375310876629315], [0.00709510891749727, 0.010892952605593064, 5.00139496933453]], "pbc": [true, true, true], ... | 1.594363 | 1.654997 | [
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0.0391335630... | 6 | 6 | 0.308938 | 2.55857 | 0.294486 | 2.804728 | mattergen | mattergen_base |
mtgn_3404038_Mn1Au2 | Mn1 Au2 | Mn2 Au4 | I4/mmm | 139 | -0.000004 | 2026-02-08 03:20:02 | 1,064 | 4.54431 | 4.55299 | 4.510579 | 0.00868 | 0.042411 | 0.033732 | 0.042411 | -15.756445 | 0.943906 | 0.965981 | 1.304578 | -15.938202 | 0.000825 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1694630384585354, -0.0026465522360832, -1.1466637294729152], [-0.4177814508787112, 3.139316147584171, -1.1464427565353221], [0.0018544552375085, 0.0050355298867386, 4.933791584251917]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2088499969341777, -0.0014688161900694853, -1.1674203671739547], [-0.4212026126257862, 3.177706640563113, -1.1656143571316273], [-0.0016317641671170912, 0.003567081746411857, 5.013336340978087]], "pbc": [true, true, tr... | 1.071488 | 1.304578 | [
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0.0325555973... | 6 | 6 | 0.530662 | 0.348647 | 0.537844 | 0.361165 | mattergen | mattergen_base |
mtgn_6133110_ | Ta2 Re1 W1 | Ta2 Re1 W1 | P4/mmm | 123 | -0.000169 | 2026-02-08 09:53:46 | 1,064 | 6.377352 | 5.418679 | 5.418634 | 0.958673 | 0.000045 | 0.958718 | 0.958718 | -50.306779 | 1.662594 | 2.47695 | 2.477599 | -50.231358 | 0.000213 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1821725802423386, -0.00049840134318, 0.0001795242871464], [0.00083967190068, 4.500784836134638, -0.0002955671961929], [-0.0003060607067179, 0.0002904259994347, 4.500658479344202]], "pbc": [true, true, true], "a": 3.18... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.225052993945648, -0.0005300733980374115, 0.0002090517881674393], [0.0008158419484694577, 4.56240204626602, -0.00031631537295660745], [-0.0002718450121140872, 0.0002777130420409809, 4.56253939667869]], "pbc": [true, tr... | 2.205714 | 2.477599 | [
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0.166915133... | [
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0.16639985... | 6 | 6 | 0.75831 | 2.259556 | 0.819978 | 2.242849 | mattergen | mattergen_base |
mtgn_6046832_ | In2 Ir1 | In2 Ir1 | P4/mmm | 123 | -0.000005 | 2026-02-08 03:53:47 | 1,064 | 3.883134 | 3.653266 | 3.653327 | 0.229869 | 0.000061 | 0.229807 | 0.229869 | -14.308526 | 1.414154 | 0.929812 | 0.929837 | -14.862042 | 0.000256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0035090880336557, 0.0023901371953884, -0.002115400379772], [-0.0056882238031754, 4.6337361570267985, -0.0063943116830831], [0.0023562629787649, 0.0060885224902394, 4.633599634801628]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.068670568946964, 0.0017085772026821937, -0.0027179905194579957], [-0.006865218404175886, 4.631301753905896, -0.0073927737088756865], [0.0014721688380279724, 0.005081458869077965, 4.630882406046127]], "pbc": [true, tru... | 1.091268 | 1.414154 | [
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-0.067323236... | 6 | 6 | 0.62374 | 0.45048 | 0.619306 | 0.454657 | mattergen | mattergen_base |
mtgn_1272800_Li2Pd1 | Li2 Pd1 | Li2 Pd1 | P-3m1 | 164 | -0.000197 | 2026-02-08 07:43:45 | 1,064 | 3.159868 | 4.455788 | 4.522678 | 1.29592 | 0.066889 | 1.362809 | 1.362809 | -10.12958 | 0.356186 | 2.066144 | 2.066232 | -10.136558 | 0.00139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6604941731973066, 0.002555895210435, -0.0019120565795435], [-0.0109129201563358, 3.588578286900624, -2.0694807392346743], [0.0010770862047242, -0.0011118636204216, 4.13846143090568]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.747868428696967, 0.0009291774398572333, -0.002303660623672374], [-0.013291674600134687, 3.6685351566354916, -2.1135330560760495], [0.0005622947290114352, -0.0004746886750131148, 4.2277075137338125]], "pbc": [true, tru... | 1.496187 | 2.066232 | [
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-0.05610... | 6 | 6 | 0.222734 | 1.824558 | 0.161478 | 1.79656 | mattergen | mattergen_base |
mtgn_987719_Hf1Te2 | Hf1 Te2 | Hf1 Te2 | P-3m1 | 164 | -0.000059 | 2026-02-08 02:45:51 | 1,064 | 5.977932 | 6.00039 | 3.591714 | 0.022457 | 2.408676 | 2.386219 | 2.408676 | -18.671499 | 3.088183 | 3.104332 | 1.186342 | -18.739721 | 0.041063 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.915667804899918, 0.0005388552919973, -0.0018684164052903], [-1.9584281253089082, 3.3896809357810223, 0.0005353782422594], [0.0048807689611614, -0.0061136917065685, 6.607278839592247]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9942838944600547, 0.00012164986695781226, -0.0024319126416610395], [-1.9981251789962082, 3.4590430882507435, 0.0038223686742016954], [0.004097196353296422, 0.000754339111866021, 7.1521036201860575]], "pbc": [true, tru... | 2.459619 | 3.104332 | [
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0.064910444005... | [
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0.071592215... | 6 | 6 | 2.378996 | 2.708459 | 2.411844 | 2.894331 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_4080120_BiPtPb | Bi1 Pt1 Pb1 | Bi4 Pt4 Pb4 | F-43m | 216 | -0.000001 | 2026-02-08 04:58:45 | 1,064 | 3.706752 | 3.644988 | 3.684269 | 0.061765 | 0.039281 | 0.022483 | 0.061765 | -14.073359 | 6.52752 | 6.663808 | 6.578415 | -14.272564 | 0.000114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149211596669438, 0.0031840875289147, 2.388728050243548], [1.3849151516671225, 3.9136101853030834, 2.389923479791377], [0.0060979472554174, 0.0032569575530459, 4.789117709138092]], "pbc": [true, true, true], "a": 4.787... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1986617724329305, 0.002033030756031952, 2.415680394288143], [1.400320025681911, 3.9592150204104497, 2.416854443971616], [0.004715959061069842, 0.0022222359598583438, 4.845680601658534]], "pbc": [true, true, true], "a"... | 6.589914 | 6.663808 | [
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0.050907830944... | [
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0.054643... | 6 | 6 | 2.280726 | 1.835193 | 2.179859 | 1.762575 | mattergen | mattergen_base |
mtgn_6110151_ | Ba1 O2 | Ba2 O4 | I4/mmm | 139 | -0.000006 | 2026-02-08 03:07:49 | 1,064 | 1.938996 | 1.953614 | 2.010599 | 0.014617 | 0.056985 | 0.071602 | 0.071602 | -17.342745 | 0.002656 | 0.002662 | 0.002736 | -17.414928 | 0.00208 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.451008914788868, -0.0002588140585534, -1.6941337509458514], [-0.8326018978267916, 3.347381739917871, -1.6964997500093562], [0.0184353371504776, 0.0265535070531032, 4.397833387536476]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.477512820050074, -0.00041341384828545843, -1.7068503038411482], [-0.8391818150025874, 3.3733650962638535, -1.7093104106646513], [0.02021131605151455, 0.028753356120123797, 4.434174607380139]], "pbc": [true, true, true... | 0.002684 | 0.002736 | [
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-0.06884404... | 6 | 6 | 0.076484 | 0.000239 | 0.077758 | -0.009005 | mattergen | mattergen_base |
mtgn_6129111_ | Ba1 Bi1 Pd1 | Ba1 Bi1 Pd1 | P-6m2 | 187 | -0.000001 | 2026-02-08 05:35:46 | 1,064 | 3.172681 | 3.145289 | 3.78682 | 0.027392 | 0.641531 | 0.614139 | 0.641531 | -13.182813 | 3.07672 | 3.055379 | 0.265711 | -13.175119 | 0.000202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.722436463784912, -0.0030764526261498, 0.005561173655911], [-2.3587846957168845, 4.095039979802479, -0.0003408855689874], [-0.0042783034637193, -0.0021478888221051, 4.9227008368189455]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.78710624310654, -0.00276131473320649, 0.006731171900943113], [-2.390776295897005, 4.151320174994319, -0.0004170096853200651], [-0.003138999676331677, -0.0015773889335731904, 4.947685626519662]], "pbc": [true, true, tr... | 2.132603 | 3.07672 | [
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-0.03559... | 6 | 6 | 0.410736 | 1.18944 | 0.376289 | 1.081067 | mattergen | mattergen_base |
mtgn_3329449_Al1Ag2 | Al1 Ag2 | Al2 Ag4 | I4/mmm | 139 | -0.000488 | 2026-02-08 08:21:02 | 1,064 | 5.664064 | 5.641651 | 5.905742 | 0.022413 | 0.264091 | 0.241678 | 0.264091 | -9.332006 | 0.935053 | 0.960481 | 1.125117 | -9.587688 | 0.00298 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8165464390792825, -0.0187344613900857, -0.9508403972758332], [-0.3485278183583474, 2.7992994575749255, -0.9520444642698359], [0.4428300591564615, 0.4923388363961982, 5.831427376751553]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8430490530276016, 0.00016378652827823292, -0.972088501259418], [-0.3323619503939261, 2.824856079742932, -0.9717832856789338], [0.47029511985409234, 0.5258543177465412, 6.02090866658477]], "pbc": [true, true, true], "a... | 1.006884 | 1.125117 | [
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0.048022760... | [
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0.046217006... | 6 | 6 | 0.178365 | 1.008418 | 0.149507 | 1.15675 | mattergen | mattergen_base |
mtgn_3356976_Sr1Au2 | Sr1 Au2 | Sr1 Au2 | P6/mmm | 191 | -0.000005 | 2026-02-08 07:33:20 | null | null | null | null | null | null | null | null | null | null | null | null | -10.423307 | 0.000124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7876916966000627, 0.001709597894273, -0.0006554579465583], [-0.0016756711498853, 4.152453542839977, -2.397633886615882], [0.00113131635283, -0.0029186764549431, 4.797174244684312]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9437248582725224, 0.0008248321207484117, -0.001138960945234256], [-0.0024238828385920023, 4.171999948723203, -2.4082631019383633], [0.0005696582238291324, -0.0028296072967979044, 4.818620034249217]], "pbc": [true, tru... | null | null | [
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0.049334349... | [
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0.0534528... | 6 | 6 | 0.161625 | 1.599043 | 0.166547 | 1.709544 | mattergen | mattergen_base |
mtgn_6173480_ | Te1 Pd1 Se1 | Te1 Pd1 Se1 | P3m1 | 156 | -0.000004 | 2026-02-08 05:53:35 | 1,064 | 4.753716 | 4.757235 | 4.738188 | 0.003519 | 0.019047 | 0.015529 | 0.019047 | -12.761692 | 5.76754 | 5.770337 | 5.919436 | -12.786272 | 0.011753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.914991817888728, 0.0018871597198719, 0.0008661378919297], [-1.9584228840384894, 3.389040304871403, -0.0018879030982269], [-0.0005032976453127, 0.0042308796114085, 4.892049848176444]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9641670225360697, 0.0010689117453369667, 0.0013483105084280082], [-1.9837510862358743, 3.431035495749596, -0.0029177600329361323], [7.065192484973806e-05, 0.0031955528509954667, 4.988140852485526]], "pbc": [true, true... | 5.819104 | 5.919436 | [
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0.11195... | 6 | 6 | 2.516029 | 0.583439 | 2.482536 | 0.635837 | mattergen | mattergen_base |
mtgn_3678248_Te2Pd1 | Te2 Pd1 | Te2 Pd1 | P-3m1 | 164 | -0.000011 | 2026-02-08 06:33:46 | 1,064 | 5.442574 | 5.421703 | 6.226922 | 0.020871 | 0.805219 | 0.784348 | 0.805219 | -12.461517 | 5.485391 | 5.446785 | 3.173462 | -12.487503 | 0.011461 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.070200579632766, -0.0075891522425913, 0.0032894795460075], [-2.0290975646432967, 3.5272069994616566, 0.0122077821763078], [-0.0059479475033265, -0.0148207199049822, 5.029856091023012]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.125627383256195, -0.006731164975950475, 0.006999840497825453], [-2.055884240302749, 3.5736921269956294, 0.009641567673753185], [-0.0014570118982164407, -0.016291116107179218, 5.09269717017833]], "pbc": [true, true, tr... | 4.701879 | 5.485391 | [
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0.13149589734361486,
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0.1167559300... | [
0.016061174133441335,
0.07099952818993659,
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0.1182377775... | 6 | 6 | 1.766638 | 0.944942 | 2.000967 | 1.014984 | mattergen | mattergen_base |
mtgn_5579170_VRe | V2 Re2 | V1 Re1 | Pm-3m | 221 | -0.000002 | 2026-02-08 10:16:45 | 1,064 | 5.206302 | 5.168983 | 5.360663 | 0.037319 | 0.19168 | 0.154361 | 0.19168 | -44.095598 | 3.334334 | 3.23759 | 3.708478 | -44.492729 | 0.000105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6720746784310254, -0.004324953864073, 2.11844484715667], [1.217494775333105, 3.464377220959979, 2.1184857088651525], [-0.0101294208468219, -0.0072318535496614, 4.239305278691471]], "pbc": [true, true, true], "a": 4.23... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.722723458856647, -0.0002726645860267636, 2.1545084762543985], [1.238160771984885, 3.510745181535749, 2.154557792715665], [-0.004327266899448193, -0.0031170088072391866, 4.301168645323101]], "pbc": [true, true, true], ... | 3.426801 | 3.708478 | [
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-0.041842295... | [
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-0.0487087369926921,... | 6 | 6 | 0.649712 | 3.80162 | 0.599612 | 3.650811 | mattergen | space_group |
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