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{
"id": "mp-849374",
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"structure_string": "Li10 Mg12 Fe1 P12 O48\n1.0\n5.967169 0.000000 0.000000\n0.019027 10.254179 0.000000\n0.070479 0.007296 14.261719\nLi Mg Fe P O\n10 12 1 12 48\ndirect\n0.500113 0.000018 0.333381 Li\n0.999931 0.999843 0.666610 Li\n0.499887 0.999982 0.666619 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000069 0.000157 0.333390 Li\n0.000237 0.499792 0.166471 Li\n0.999763 0.500208 0.833529 Li\n0.499459 0.499982 0.166615 Li\n0.500541 0.500018 0.833385 Li\n0.750062 0.777920 0.827373 Mg\n0.749459 0.778176 0.160527 Mg\n0.755865 0.778043 0.494278 Mg\n0.249745 0.722111 0.994065 Mg\n0.249252 0.722904 0.327248 Mg\n0.247442 0.722390 0.660616 Mg\n0.750748 0.277096 0.672752 Mg\n0.750255 0.277889 0.005935 Mg\n0.752558 0.277610 0.339384 Mg\n0.249938 0.222080 0.172627 Mg\n0.250541 0.221824 0.839473 Mg\n0.244135 0.221957 0.505722 Mg\n0.500000 0.500000 0.500000 Fe\n0.250143 0.904587 0.805927 P\n0.249958 0.904596 0.139368 P\n0.250623 0.904573 0.472676 P\n0.750048 0.595454 0.972685 P\n0.747788 0.595723 0.305290 P\n0.757588 0.596207 0.640012 P\n0.249952 0.404546 0.027315 P\n0.252212 0.404277 0.694710 P\n0.242412 0.403793 0.359988 P\n0.750042 0.095404 0.860632 P\n0.749857 0.095413 0.194073 P\n0.749377 0.095427 0.527324 P\n0.749792 0.953610 0.232304 O\n0.750076 0.953610 0.899033 O\n0.749495 0.953668 0.565678 O\n0.249978 0.897940 0.913906 O\n0.249584 0.897936 0.247046 O\n0.249920 0.897990 0.580443 O\n0.044611 0.833808 0.760545 O\n0.456086 0.833204 0.759906 O\n0.044498 0.833434 0.093628 O\n0.045114 0.834085 0.426503 O\n0.456037 0.833415 0.093238 O\n0.456677 0.832901 0.426973 O\n0.543934 0.667142 0.258472 O\n0.955640 0.666373 0.260957 O\n0.544416 0.666606 0.926914 O\n0.545106 0.665474 0.593608 O\n0.956049 0.666559 0.926793 O\n0.954684 0.672039 0.596013 O\n0.749941 0.602076 0.080484 O\n0.751083 0.602318 0.748090 O\n0.739631 0.603834 0.412971 O\n0.249801 0.546358 0.065628 O\n0.250361 0.546350 0.732239 O\n0.256376 0.546626 0.395834 O\n0.750199 0.453642 0.934372 O\n0.743624 0.453374 0.604166 O\n0.749639 0.453650 0.267761 O\n0.250059 0.397924 0.919516 O\n0.260369 0.396166 0.587029 O\n0.248917 0.397682 0.251910 O\n0.044360 0.333627 0.739043 O\n0.043951 0.333441 0.073207 O\n0.456066 0.332858 0.741528 O\n0.455584 0.333394 0.073086 O\n0.045316 0.327961 0.403987 O\n0.454894 0.334526 0.406392 O\n0.543323 0.167099 0.573027 O\n0.954886 0.165915 0.573497 O\n0.543914 0.166796 0.240094 O\n0.543963 0.166585 0.906762 O\n0.955502 0.166566 0.906372 O\n0.955389 0.166192 0.239455 O\n0.750080 0.102010 0.419557 O\n0.750022 0.102060 0.086094 O\n0.750416 0.102064 0.752954 O\n0.250505 0.046332 0.434322 O\n0.250208 0.046390 0.767696 O\n0.249924 0.046390 0.100967 O\n",
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"formula_full": "Li10 Mg12 Fe1 P12 O48",
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"spacegroup": 2
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{
"id": "mp-556863",
"created_at": "2022-09-04T14:41:11.056309Z",
"structure_string": "Ba12 Al4 F36\n1.0\n5.659122 0.000000 0.000000\n0.000000 10.231092 0.000000\n0.000000 0.000000 15.071795\nBa Al F\n12 4 36\ndirect\n0.250000 0.830136 0.459153 Ba\n0.750000 0.265157 0.819633 Ba\n0.750000 0.169864 0.540847 Ba\n0.250000 0.446942 0.600715 Ba\n0.250000 0.946942 0.899285 Ba\n0.750000 0.765157 0.680367 Ba\n0.250000 0.734843 0.180367 Ba\n0.250000 0.234843 0.319633 Ba\n0.750000 0.669864 0.959153 Ba\n0.250000 0.330136 0.040847 Ba\n0.750000 0.553058 0.399285 Ba\n0.750000 0.053058 0.100715 Ba\n0.250000 0.523903 0.831154 Al\n0.250000 0.023903 0.668846 Al\n0.750000 0.976097 0.331154 Al\n0.750000 0.476097 0.168846 Al\n0.018950 0.955495 0.594033 F\n0.981050 0.044505 0.405967 F\n0.478850 0.084862 0.741326 F\n0.250000 0.172595 0.600586 F\n0.750000 0.827405 0.399414 F\n0.003011 0.851299 0.043801 F\n0.250000 0.143224 0.152324 F\n0.481050 0.955495 0.594033 F\n0.503011 0.648701 0.543801 F\n0.750000 0.356776 0.652324 F\n0.003011 0.351299 0.456199 F\n0.750000 0.856776 0.847676 F\n0.521150 0.915138 0.258674 F\n0.478850 0.584862 0.758674 F\n0.978850 0.415138 0.241326 F\n0.521150 0.415138 0.241326 F\n0.018950 0.455495 0.905967 F\n0.981050 0.544505 0.094033 F\n0.496989 0.351299 0.456199 F\n0.250000 0.643224 0.347676 F\n0.496989 0.851299 0.043801 F\n0.750000 0.633428 0.226525 F\n0.750000 0.327405 0.100586 F\n0.250000 0.866572 0.726525 F\n0.021150 0.084862 0.741326 F\n0.518950 0.044505 0.405967 F\n0.518950 0.544505 0.094033 F\n0.250000 0.366572 0.773475 F\n0.996989 0.148701 0.956199 F\n0.996989 0.648701 0.543801 F\n0.021150 0.584862 0.758674 F\n0.250000 0.672595 0.899414 F\n0.481050 0.455495 0.905967 F\n0.503011 0.148701 0.956199 F\n0.978850 0.915138 0.258674 F\n0.750000 0.133428 0.273475 F\n",
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{
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"created_at": "2022-09-04T14:47:44.257298Z",
"structure_string": "Cd8 Cu7 P30\n1.0\n7.424729 0.000000 0.000000\n3.712021 6.446032 0.000000\n0.103039 0.065746 18.232408\nCd Cu P\n8 7 30\ndirect\n0.872847 0.256345 0.464161 Cd\n0.206525 0.588691 0.804039 Cd\n0.661751 0.685147 0.255341 Cd\n0.000280 0.000740 0.594773 Cd\n0.339779 0.319937 0.932150 Cd\n0.541437 0.541437 0.133516 Cd\n0.873258 0.872628 0.467696 Cd\n0.207192 0.205817 0.802240 Cd\n0.663938 0.668091 0.667424 Cu\n0.997517 0.999906 0.000679 Cu\n0.331296 0.333762 0.333267 Cu\n0.979966 0.503478 0.128861 Cu\n0.296547 0.852270 0.462553 Cu\n0.628576 0.185563 0.796865 Cu\n0.506739 0.973343 0.130989 Cu\n0.828327 0.340617 0.957592 P\n0.162639 0.675444 0.290812 P\n0.494926 0.009018 0.624202 P\n0.825831 0.829159 0.960293 P\n0.163498 0.161359 0.288989 P\n0.495130 0.495806 0.624221 P\n0.665680 0.668303 0.795885 P\n0.997705 0.996319 0.127848 P\n0.332971 0.333999 0.461361 P\n0.340874 0.829929 0.960391 P\n0.671709 0.163544 0.288303 P\n0.006342 0.496503 0.624675 P\n0.980027 0.507208 0.002712 P\n0.313415 0.843945 0.335512 P\n0.646231 0.176269 0.669597 P\n0.810706 0.845010 0.838510 P\n0.162807 0.158524 0.167515 P\n0.479827 0.510376 0.502511 P\n0.812413 0.343909 0.836197 P\n0.147377 0.674223 0.169778 P\n0.479242 0.010758 0.502818 P\n0.348458 0.827292 0.839901 P\n0.673308 0.146964 0.167860 P\n0.014397 0.492634 0.504144 P\n0.509243 0.977371 0.006096 P\n0.837219 0.323348 0.324492 P\n0.172978 0.651913 0.663809 P\n0.506172 0.505659 0.996424 P\n0.839912 0.843268 0.329395 P\n0.172987 0.174174 0.663601 P\n",
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"formula_full": "Cd8 Cu7 P30",
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{
"id": "mp-779366",
"created_at": "2022-09-04T14:46:39.975675Z",
"structure_string": "Li4 Cr4 P16 O48\n1.0\n12.997663 0.000000 0.000000\n0.000000 7.345623 0.000000\n0.000000 6.927258 9.139198\nLi Cr P O\n4 4 16 48\ndirect\n0.226565 0.932079 0.052499 Li\n0.726565 0.067921 0.447501 Li\n0.273435 0.932079 0.552499 Li\n0.773435 0.067921 0.947501 Li\n0.297941 0.523347 0.436684 Cr\n0.797941 0.476653 0.063316 Cr\n0.202059 0.523347 0.936684 Cr\n0.702059 0.476653 0.563316 Cr\n0.614011 0.831929 0.241115 P\n0.130238 0.418991 0.694599 P\n0.911273 0.468913 0.703005 P\n0.899541 0.071422 0.226201 P\n0.399541 0.928578 0.273799 P\n0.411273 0.531087 0.796995 P\n0.630238 0.581009 0.805401 P\n0.114011 0.168071 0.258885 P\n0.885989 0.831929 0.741115 P\n0.369762 0.418991 0.194599 P\n0.588727 0.468913 0.203005 P\n0.600459 0.071422 0.726201 P\n0.100459 0.928578 0.773799 P\n0.088727 0.531087 0.296995 P\n0.869762 0.581009 0.305401 P\n0.385989 0.168071 0.758885 P\n0.878409 0.838179 0.252838 O\n0.895344 0.223284 0.821123 O\n0.428247 0.396456 0.729362 O\n0.314395 0.865848 0.212915 O\n0.685656 0.960352 0.115501 O\n0.137830 0.408903 0.828979 O\n0.648165 0.765593 0.388573 O\n0.905747 0.271982 0.064721 O\n0.507922 0.979646 0.194123 O\n0.020942 0.523161 0.618518 O\n0.213496 0.548027 0.580984 O\n0.333440 0.402187 0.920503 O\n0.833440 0.597813 0.579497 O\n0.007922 0.020354 0.305877 O\n0.713496 0.451973 0.919016 O\n0.405747 0.728018 0.435279 O\n0.520942 0.476839 0.881482 O\n0.148165 0.234407 0.111427 O\n0.637830 0.591097 0.671021 O\n0.185656 0.039648 0.384499 O\n0.814395 0.134152 0.287085 O\n0.928247 0.603544 0.770638 O\n0.378409 0.161821 0.247162 O\n0.395344 0.776716 0.678877 O\n0.604656 0.223284 0.321123 O\n0.621591 0.838179 0.752838 O\n0.071753 0.396456 0.229362 O\n0.185605 0.865848 0.712915 O\n0.814344 0.960352 0.615501 O\n0.362170 0.408903 0.328979 O\n0.851835 0.765593 0.888573 O\n0.479058 0.523161 0.118518 O\n0.594253 0.271982 0.564721 O\n0.286504 0.548027 0.080984 O\n0.992078 0.979646 0.694123 O\n0.166560 0.402187 0.420503 O\n0.666560 0.597813 0.079497 O\n0.786504 0.451973 0.419016 O\n0.979058 0.476839 0.381482 O\n0.492078 0.020354 0.805877 O\n0.094253 0.728018 0.935279 O\n0.351835 0.234407 0.611427 O\n0.862170 0.591097 0.171021 O\n0.314344 0.039648 0.884499 O\n0.685605 0.134152 0.787085 O\n0.571753 0.603544 0.270638 O\n0.104656 0.776716 0.178877 O\n0.121591 0.161821 0.747162 O\n",
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{
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"structure_string": "In8 Te8 Mo4 O40\n1.0\n5.475483 0.000000 0.000000\n0.000000 12.168246 0.000000\n0.000000 10.904939 13.096137\nIn Te Mo O\n8 8 4 40\ndirect\n0.295412 0.973910 0.181451 In\n0.704588 0.026090 0.818549 In\n0.761832 0.813674 0.125631 In\n0.204588 0.973910 0.681451 In\n0.261832 0.186326 0.374369 In\n0.738168 0.813674 0.625631 In\n0.238168 0.186326 0.874369 In\n0.795412 0.026090 0.318549 In\n0.760208 0.380614 0.744482 Te\n0.308116 0.821368 0.458711 Te\n0.739792 0.380614 0.244482 Te\n0.191884 0.821368 0.958711 Te\n0.691884 0.178632 0.541289 Te\n0.260208 0.619386 0.755518 Te\n0.808116 0.178632 0.041289 Te\n0.239792 0.619386 0.255518 Te\n0.732443 0.678577 0.886746 Mo\n0.767557 0.678577 0.386746 Mo\n0.232443 0.321423 0.613254 Mo\n0.267557 0.321423 0.113254 Mo\n0.924963 0.744839 0.774201 O\n0.087149 0.800914 0.211007 O\n0.451322 0.392557 0.303255 O\n0.075037 0.255161 0.225799 O\n0.402828 0.103290 0.521747 O\n0.912851 0.199086 0.788993 O\n0.412851 0.800914 0.711007 O\n0.566932 0.536587 0.910485 O\n0.533090 0.815797 0.872324 O\n0.466910 0.184203 0.127676 O\n0.385829 0.989662 0.912517 O\n0.421821 0.722735 0.129338 O\n0.924434 0.616925 0.990588 O\n0.545541 0.080572 0.677575 O\n0.614171 0.010338 0.087483 O\n0.114171 0.989662 0.412517 O\n0.575037 0.744839 0.274201 O\n0.902828 0.896710 0.978253 O\n0.066932 0.463413 0.589515 O\n0.033090 0.184203 0.627676 O\n0.048678 0.392557 0.803255 O\n0.575566 0.616925 0.490588 O\n0.424434 0.383075 0.509412 O\n0.078179 0.722735 0.629338 O\n0.597172 0.896710 0.478253 O\n0.433068 0.463413 0.089515 O\n0.578179 0.277265 0.870662 O\n0.548678 0.607443 0.696745 O\n0.075566 0.383075 0.009412 O\n0.954459 0.080572 0.177575 O\n0.966910 0.815797 0.372324 O\n0.045541 0.919428 0.822425 O\n0.951322 0.607443 0.196745 O\n0.885829 0.010338 0.587483 O\n0.454459 0.919428 0.322425 O\n0.933068 0.536587 0.410485 O\n0.921821 0.277265 0.370662 O\n0.587149 0.199086 0.288993 O\n0.097172 0.103290 0.021747 O\n0.424963 0.255161 0.725799 O\n",
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{
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"structure_string": "B20 Pb8 O42\n1.0\n11.454815 0.000000 0.000000\n0.000000 6.665526 0.000000\n0.000000 6.491264 11.425267\nB Pb O\n20 8 42\ndirect\n0.219872 0.217903 0.460251 B\n0.719872 0.782097 0.039749 B\n0.780128 0.782097 0.539749 B\n0.280128 0.217903 0.960251 B\n0.009493 0.737284 0.759080 B\n0.509493 0.262716 0.740920 B\n0.990507 0.262716 0.240920 B\n0.490507 0.737284 0.259080 B\n0.808973 0.484346 0.225821 B\n0.308973 0.515654 0.274179 B\n0.191027 0.515654 0.774179 B\n0.691027 0.484346 0.725821 B\n0.786546 0.845438 0.711384 B\n0.286546 0.154562 0.788616 B\n0.213454 0.154562 0.288616 B\n0.713454 0.845438 0.211384 B\n0.201451 0.947814 0.682756 B\n0.701451 0.052186 0.817244 B\n0.798549 0.052186 0.317244 B\n0.298549 0.947814 0.182756 B\n0.268982 0.643418 0.523146 Pb\n0.768982 0.356582 0.976854 Pb\n0.731018 0.356582 0.476854 Pb\n0.231018 0.643418 0.023146 Pb\n0.481908 0.693762 0.824782 Pb\n0.981908 0.306238 0.675218 Pb\n0.518092 0.306238 0.175218 Pb\n0.018092 0.693762 0.324782 Pb\n0.768232 0.261840 0.321910 O\n0.268232 0.738160 0.178090 O\n0.231768 0.738160 0.678090 O\n0.731768 0.261840 0.821910 O\n0.305655 0.336281 0.238092 O\n0.805655 0.663719 0.261908 O\n0.694345 0.663719 0.761908 O\n0.194345 0.336281 0.738092 O\n0.224536 0.160959 0.574153 O\n0.724536 0.839041 0.925847 O\n0.775464 0.839041 0.425847 O\n0.275464 0.160959 0.074153 O\n0.262370 0.949096 0.780522 O\n0.762370 0.050904 0.719478 O\n0.737630 0.050904 0.219478 O\n0.237630 0.949096 0.280522 O\n0.931994 0.468584 0.197510 O\n0.431994 0.531416 0.302490 O\n0.068006 0.531416 0.802490 O\n0.568006 0.468584 0.697510 O\n0.069480 0.944540 0.703897 O\n0.569480 0.055460 0.796103 O\n0.930520 0.055460 0.296103 O\n0.430520 0.944540 0.203897 O\n0.734791 0.549703 0.120662 O\n0.234791 0.450297 0.379338 O\n0.265209 0.450297 0.879338 O\n0.765209 0.549703 0.620662 O\n0.795585 0.933575 0.581356 O\n0.295585 0.066425 0.918644 O\n0.204415 0.066425 0.418644 O\n0.704415 0.933575 0.081356 O\n0.437427 0.627067 0.011956 O\n0.937427 0.372933 0.488044 O\n0.562573 0.372933 0.988044 O\n0.062573 0.627067 0.511956 O\n0.892310 0.724640 0.775007 O\n0.392310 0.275360 0.724993 O\n0.107690 0.275360 0.224993 O\n0.607690 0.724640 0.275007 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"B",
"Pb",
"O"
],
"chemical_system": "B-O-Pb",
"density": 4.846002436805331,
"density_atomic": 0.08024337297523305,
"volume": 872.3461814299026,
"volume_molar": 7.5048449943133875,
"formula_full": "B20 Pb8 O42",
"formula_reduced": "B10Pb4O21",
"formula_anonymous": "A4B10C21",
"energy": -534.7177405900001,
"energy_per_atom": -7.638824865571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -505.86374059,
"band_gap": 0.1058000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:47.555000Z",
"spacegroup": 14
},
{
"id": "mp-1228574",
"created_at": "2022-09-04T14:47:31.031247Z",
"structure_string": "Ba6 Ca6 Mg1 C13 O39\n1.0\n6.101190 -9.267161 0.000000\n6.101190 9.267161 0.000000\n-7.974798 0.000000 7.714103\nBa Ca Mg C O\n6 6 1 13 39\ndirect\n0.873831 0.575019 0.645209 Ba\n0.645209 0.873831 0.575019 Ba\n0.575019 0.645209 0.873831 Ba\n0.114977 0.420968 0.348955 Ba\n0.348955 0.114977 0.420968 Ba\n0.420968 0.348955 0.114977 Ba\n0.061973 0.221960 0.643644 Ca\n0.643644 0.061973 0.221960 Ca\n0.221960 0.643644 0.061973 Ca\n0.937103 0.777439 0.356294 Ca\n0.356294 0.937103 0.777439 Ca\n0.777439 0.356294 0.937103 Ca\n0.000090 0.000090 0.000090 Mg\n0.294369 0.831642 0.455082 C\n0.455082 0.294369 0.831642 C\n0.831642 0.455082 0.294369 C\n0.705109 0.168112 0.544444 C\n0.544444 0.705109 0.168112 C\n0.168112 0.544444 0.705109 C\n0.989141 0.912532 0.679499 C\n0.679499 0.989141 0.912532 C\n0.912532 0.679499 0.989141 C\n0.011843 0.088663 0.321601 C\n0.321601 0.011843 0.088663 C\n0.088663 0.321601 0.011843 C\n0.525149 0.525149 0.525149 C\n0.341167 0.774758 0.529604 O\n0.529604 0.341167 0.774758 O\n0.774758 0.529604 0.341167 O\n0.657615 0.224764 0.469023 O\n0.469023 0.657615 0.224764 O\n0.224764 0.469023 0.657615 O\n0.312548 0.823573 0.344815 O\n0.344815 0.312548 0.823573 O\n0.823573 0.344815 0.312548 O\n0.687053 0.175927 0.654512 O\n0.654512 0.687053 0.175927 O\n0.175927 0.654512 0.687053 O\n0.237149 0.907006 0.502638 O\n0.502638 0.237149 0.907006 O\n0.907006 0.502638 0.237149 O\n0.762597 0.093266 0.497010 O\n0.497010 0.762597 0.093266 O\n0.093266 0.497010 0.762597 O\n0.094128 0.885101 0.690297 O\n0.690297 0.094128 0.885101 O\n0.885101 0.690297 0.094128 O\n0.905533 0.114234 0.309015 O\n0.309015 0.905533 0.114234 O\n0.114234 0.309015 0.905533 O\n0.931542 0.944776 0.579387 O\n0.579387 0.931542 0.944776 O\n0.944776 0.579387 0.931542 O\n0.068542 0.055347 0.420831 O\n0.420831 0.068542 0.055347 O\n0.055347 0.420831 0.068542 O\n0.930322 0.897069 0.758079 O\n0.758079 0.930322 0.897069 O\n0.897069 0.758079 0.930322 O\n0.074628 0.108483 0.246703 O\n0.246703 0.074628 0.108483 O\n0.108483 0.246703 0.074628 O\n0.582642 0.551480 0.448985 O\n0.448985 0.582642 0.551480 O\n0.551480 0.448985 0.582642 O\n",
"nsites": 65,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-C-Ca-Mg-O",
"density": 3.5575172784910407,
"density_atomic": 0.07451379277914345,
"volume": 872.3217215993549,
"volume_molar": 8.081914146887458,
"formula_full": "Ba6 Ca6 Mg1 C13 O39",
"formula_reduced": "Ba6Ca6Mg(CO3)13",
"formula_anonymous": "AB6C6D13E39",
"energy": -510.78158207,
"energy_per_atom": -7.858178185692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -483.98858207,
"band_gap": 4.5923,
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"is_magnetic": false,
"total_magnetization": 0.000308,
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"updated_at": "2021-11-28T01:38:12.681000Z",
"spacegroup": 146
}
]
}