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{
"id": "mp-680711",
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"elements": [
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"Te",
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],
"chemical_system": "Ca-O-Te",
"density": 4.581958968512729,
"density_atomic": 0.062079762128653834,
"volume": 2963.9288826313345,
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"formula_full": "Ca32 Te40 O112",
"formula_reduced": "Ca4Te5O14",
"formula_anonymous": "A4B5C14",
"energy": -1166.82071538,
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"updated_at": "2021-11-28T01:35:42.255000Z",
"spacegroup": 61
},
{
"id": "mp-1200704",
"created_at": "2022-09-04T14:47:33.839239Z",
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"formula_full": "H112 C40 S8 N24 Cl8 O16",
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"updated_at": "2021-11-28T01:38:16.864000Z",
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},
{
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{
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"id": "mp-1247692",
"created_at": "2022-09-04T14:46:54.850176Z",
"structure_string": "Sr12 Ca20 Mn32 O88\n1.0\n10.931451 -0.034680 -0.083093\n-0.046609 15.706559 0.003508\n-0.081118 0.001648 10.902846\nSr Ca Mn O\n12 20 32 88\ndirect\n0.000422 0.115311 0.498518 Sr\n0.000414 0.115573 0.998198 Sr\n0.007737 0.626969 0.497542 Sr\n0.499392 0.387922 0.002027 Sr\n0.498340 0.387664 0.502500 Sr\n0.499416 0.862786 0.000923 Sr\n0.239729 0.389284 0.256274 Sr\n0.239247 0.388900 0.754970 Sr\n0.233659 0.871302 0.251973 Sr\n0.232334 0.113748 0.244564 Sr\n0.231159 0.114925 0.747404 Sr\n0.261234 0.628736 0.254182 Sr\n0.014627 0.626957 0.995836 Ca\n0.538953 0.127072 0.485767 Ca\n0.540314 0.126777 0.985978 Ca\n0.519381 0.625128 0.497132 Ca\n0.521148 0.625244 0.998305 Ca\n0.495776 0.855953 0.502037 Ca\n0.965081 0.387491 0.998597 Ca\n0.965599 0.388167 0.495738 Ca\n0.974036 0.871363 0.008891 Ca\n0.971943 0.871358 0.506431 Ca\n0.222843 0.870233 0.749947 Ca\n0.747795 0.394084 0.254500 Ca\n0.746812 0.393403 0.751645 Ca\n0.750130 0.859350 0.254706 Ca\n0.745729 0.859813 0.751371 Ca\n0.269896 0.628588 0.759197 Ca\n0.777291 0.116832 0.249915 Ca\n0.777943 0.117163 0.752486 Ca\n0.763635 0.625853 0.252482 Ca\n0.768430 0.625602 0.754616 Ca\n0.992261 0.991699 0.254124 Mn\n0.990860 0.990019 0.753784 Mn\n-0.000454 0.502455 0.246227 Mn\n0.001409 0.503078 0.749537 Mn\n0.514190 0.984158 0.235610 Mn\n0.510794 0.983248 0.731591 Mn\n0.499804 0.506316 0.250497 Mn\n0.499755 0.507027 0.750106 Mn\n0.241728 0.994302 0.007402 Mn\n0.243494 0.994209 0.513509 Mn\n0.249078 0.507058 0.002071 Mn\n0.248252 0.507955 0.505662 Mn\n0.747939 0.998179 0.996470 Mn\n0.743900 0.997628 0.496516 Mn\n0.749591 0.505131 0.001579 Mn\n0.747731 0.504540 0.502152 Mn\n0.262838 0.240800 0.963977 Mn\n0.263388 0.239059 0.464172 Mn\n0.250594 0.750663 0.999902 Mn\n0.250201 0.751990 0.507840 Mn\n0.752345 0.250905 0.005513 Mn\n0.751448 0.250247 0.506481 Mn\n0.752248 0.747062 0.000911 Mn\n0.748693 0.747652 0.501289 Mn\n0.985155 0.254959 0.259603 Mn\n0.985192 0.256253 0.759564 Mn\n0.000077 0.749063 0.249810 Mn\n0.001638 0.748501 0.752201 Mn\n0.527866 0.258136 0.257895 Mn\n0.527102 0.258597 0.758415 Mn\n0.501585 0.745916 0.253295 Mn\n0.500612 0.745412 0.752038 Mn\n0.107992 0.770703 0.104115 O\n0.107651 0.776004 0.608641 O\n0.585745 0.250375 0.098324 O\n0.584567 0.250340 0.598921 O\n0.617710 0.763331 0.118079 O\n0.611146 0.762003 0.611222 O\n0.404940 0.211442 0.358147 O\n0.405200 0.212483 0.860459 O\n0.397148 0.732102 0.398487 O\n0.397750 0.728041 0.894472 O\n0.898045 0.243423 0.415797 O\n0.899050 0.244048 0.915813 O\n0.884095 0.735156 0.385248 O\n0.892911 0.730519 0.892792 O\n0.147781 0.244177 0.333079 O\n0.147777 0.246258 0.831897 O\n0.140770 0.739715 0.361165 O\n0.148802 0.736984 0.851285 O\n0.655152 0.216927 0.354215 O\n0.655526 0.217278 0.853963 O\n0.641184 0.726658 0.361186 O\n0.643802 0.727224 0.859094 O\n0.362608 0.766373 0.142243 O\n0.357862 0.771390 0.649596 O\n0.847084 0.276226 0.150984 O\n0.847890 0.276723 0.650973 O\n0.863153 0.768473 0.137054 O\n0.861788 0.766759 0.639216 O\n0.361529 0.491734 0.138771 O\n0.360635 0.491127 0.640998 O\n0.361638 0.996241 0.152358 O\n0.352682 0.992948 0.665557 O\n0.860913 0.482699 0.136638 O\n0.861538 0.484428 0.637574 O\n0.849172 0.978360 0.143585 O\n0.845408 0.977549 0.644357 O\n0.139998 0.008252 0.369524 O\n0.137330 0.008000 0.866693 O\n0.139895 0.513124 0.360586 O\n0.145498 0.517232 0.854674 O\n0.626918 0.029635 0.347650 O\n0.623230 0.027865 0.846513 O\n0.638802 0.520183 0.361298 O\n0.641400 0.521101 0.859625 O\n0.390133 0.515286 0.391578 O\n0.392272 0.517469 0.891131 O\n0.879405 0.012873 0.388810 O\n0.879944 0.013076 0.887409 O\n0.884380 0.510090 0.385527 O\n0.891624 0.515798 0.892599 O\n0.107342 0.482084 0.104659 O\n0.106354 0.480019 0.607081 O\n0.100903 0.983122 0.120027 O\n0.098503 0.980106 0.619870 O\n0.616552 0.490324 0.116500 O\n0.615313 0.490898 0.616019 O\n0.598521 0.999151 0.087879 O\n0.586989 0.993685 0.579234 O\n0.004150 0.377238 0.277410 O\n0.002107 0.379348 0.782190 O\n0.993730 0.872003 0.287973 O\n0.997379 0.869808 0.791780 O\n0.499870 0.378206 0.267221 O\n0.500531 0.378913 0.767624 O\n0.512492 0.870455 0.288342 O\n0.520198 0.868487 0.777726 O\n0.496005 0.626885 0.214311 O\n0.489424 0.626895 0.712011 O\n0.993831 0.130877 0.226659 O\n0.993966 0.132235 0.725879 O\n0.993598 0.624376 0.216956 O\n0.992257 0.624781 0.723820 O\n0.249214 0.126556 0.018301 O\n0.253999 0.125399 0.521830 O\n0.235452 0.630690 0.025735 O\n0.240952 0.632368 0.538863 O\n0.754934 0.125707 0.035607 O\n0.751257 0.124295 0.539218 O\n0.746802 0.625449 0.036347 O\n0.748954 0.625622 0.535399 O\n0.269258 0.352183 0.504179 O\n0.268915 0.354862 0.001852 O\n0.282148 0.881199 0.475131 O\n0.273034 0.879868 0.963924 O\n0.740334 0.374547 0.470559 O\n0.741836 0.375919 0.967598 O\n0.744610 0.873769 0.467747 O\n0.747515 0.873418 0.965973 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.452389549635424,
"density_atomic": 0.0812032683003635,
"volume": 1871.845840462552,
"volume_molar": 7.416131008082889,
"formula_full": "Sr12 Ca20 Mn32 O88",
"formula_reduced": "Sr3Ca5Mn8O22",
"formula_anonymous": "A3B5C8D22",
"energy": -1167.81099099,
"energy_per_atom": -7.6829670459868415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1053.97899099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.668000Z",
"spacegroup": 1
},
{
"id": "mp-850006",
"created_at": "2022-09-04T14:48:23.255155Z",
"structure_string": "Li24 Ni24 P24 O96\n1.0\n4.821561 -8.351188 0.000000\n4.821561 8.351188 0.000000\n0.000000 0.000000 22.667054\nLi Ni P O\n24 24 24 96\ndirect\n0.101260 0.817399 0.277879 Li\n0.091749 0.758973 0.919471 Li\n0.130151 0.759406 0.596081 Li\n0.307634 0.665165 0.754115 Li\n0.334835 0.642469 0.087449 Li\n0.357531 0.692366 0.420782 Li\n0.182601 0.283861 0.611212 Li\n0.240594 0.370745 0.929414 Li\n0.241027 0.332776 0.252805 Li\n0.629255 0.869849 0.262748 Li\n0.667224 0.908251 0.586138 Li\n0.283861 0.101260 0.444545 Li\n0.716139 0.898740 0.944545 Li\n0.332776 0.091749 0.086138 Li\n0.370745 0.130151 0.762748 Li\n0.758973 0.667224 0.752805 Li\n0.759406 0.629255 0.429414 Li\n0.817399 0.716139 0.111212 Li\n0.642469 0.307634 0.920782 Li\n0.665165 0.357531 0.587449 Li\n0.692366 0.334835 0.254115 Li\n0.869849 0.240594 0.096081 Li\n0.908251 0.241027 0.419471 Li\n0.898740 0.182601 0.777879 Li\n0.992745 0.023186 0.713605 Ni\n0.021365 0.565932 0.045489 Ni\n0.051029 0.462776 0.192433 Ni\n0.057518 0.497884 0.851539 Ni\n0.411747 0.948971 0.859100 Ni\n0.440366 0.942482 0.518205 Ni\n0.976814 0.969560 0.046939 Ni\n0.969560 0.992745 0.880272 Ni\n0.544567 0.978635 0.712156 Ni\n0.434068 0.455433 0.378822 Ni\n0.502116 0.559634 0.184872 Ni\n0.537224 0.588253 0.525767 Ni\n0.462776 0.411747 0.025767 Ni\n0.497884 0.440366 0.684872 Ni\n0.565932 0.544567 0.878822 Ni\n0.455433 0.021365 0.212156 Ni\n0.030440 0.007255 0.380272 Ni\n0.023186 0.030440 0.546939 Ni\n0.559634 0.057518 0.018205 Ni\n0.588253 0.051029 0.359100 Ni\n0.942482 0.502116 0.351539 Ni\n0.948971 0.537224 0.692433 Ni\n0.978635 0.434068 0.545489 Ni\n0.007255 0.976814 0.213605 Ni\n0.089707 0.791707 0.788135 P\n0.082381 0.754076 0.468844 P\n0.139861 0.793483 0.137587 P\n0.288382 0.651122 0.292224 P\n0.362741 0.711618 0.958891 P\n0.348878 0.637259 0.625557 P\n0.206517 0.346378 0.470921 P\n0.208293 0.298000 0.121468 P\n0.245924 0.328304 0.802178 P\n0.653622 0.860139 0.804254 P\n0.671696 0.917619 0.135511 P\n0.702000 0.910293 0.454802 P\n0.298000 0.089707 0.954802 P\n0.328304 0.082381 0.635511 P\n0.346378 0.139861 0.304254 P\n0.754076 0.671696 0.302178 P\n0.791707 0.702000 0.621468 P\n0.793483 0.653622 0.970921 P\n0.651122 0.362741 0.125557 P\n0.637259 0.288382 0.458891 P\n0.711618 0.348878 0.792224 P\n0.860139 0.206517 0.637587 P\n0.917619 0.245924 0.968844 P\n0.910293 0.208293 0.288135 P\n0.050408 0.794533 0.080381 O\n0.078581 0.917220 0.474032 O\n0.011823 0.679154 0.841571 O\n0.127464 0.972640 0.930519 O\n0.036894 0.790443 0.190649 O\n0.014116 0.655776 0.525451 O\n0.243725 0.942823 0.807999 O\n0.126177 0.646431 0.301209 O\n0.122160 0.694130 0.741321 O\n0.313214 0.974985 0.581890 O\n0.314947 0.931345 0.139765 O\n0.145174 0.633178 0.132914 O\n0.259852 0.797002 0.460863 O\n0.172439 0.587552 0.611812 O\n0.068655 0.383603 0.473099 O\n0.274693 0.732079 0.903672 O\n0.025015 0.338229 0.915223 O\n0.057177 0.300902 0.141332 O\n0.027360 0.154824 0.263852 O\n0.082780 0.161361 0.807366 O\n0.254869 0.669081 0.013493 O\n0.267921 0.542613 0.237005 O\n0.330919 0.585788 0.346826 O\n0.202998 0.462851 0.794197 O\n0.414212 0.745131 0.680159 O\n0.415113 0.827561 0.278478 O\n0.488003 0.854826 0.799581 O\n0.305870 0.428031 0.074654 O\n0.353569 0.479746 0.634543 O\n0.366822 0.511997 0.466247 O\n0.209557 0.246451 0.523982 O\n0.412448 0.584887 0.945145 O\n0.457387 0.725307 0.570339 O\n0.520254 0.873823 0.967876 O\n0.571969 0.877840 0.407987 O\n0.154824 0.127464 0.097185 O\n0.205467 0.255875 0.413715 O\n0.320846 0.332669 0.174905 O\n0.161361 0.078581 0.640699 O\n0.344224 0.358340 0.858784 O\n0.537149 0.740148 0.127530 O\n0.300902 0.243725 0.974665 O\n0.641660 0.985884 0.192118 O\n0.338229 0.313214 0.748556 O\n0.383603 0.314947 0.306432 O\n0.667331 0.988177 0.508238 O\n0.753549 0.963106 0.857316 O\n0.255875 0.050408 0.247048 O\n0.744125 0.949592 0.747048 O\n0.246451 0.036894 0.357316 O\n0.332669 0.011823 0.008238 O\n0.616397 0.685053 0.806432 O\n0.661771 0.686786 0.248556 O\n0.358340 0.014116 0.692118 O\n0.699098 0.756275 0.474665 O\n0.462851 0.259852 0.627530 O\n0.655776 0.641660 0.358784 O\n0.838639 0.921419 0.140699 O\n0.679154 0.667331 0.674905 O\n0.794533 0.744125 0.913715 O\n0.845176 0.872536 0.597185 O\n0.428031 0.122160 0.907987 O\n0.479746 0.126177 0.467876 O\n0.542613 0.274693 0.070339 O\n0.587552 0.415113 0.445145 O\n0.790443 0.753549 0.023982 O\n0.633178 0.488003 0.966247 O\n0.646431 0.520254 0.134543 O\n0.694130 0.571969 0.574654 O\n0.511997 0.145174 0.299581 O\n0.584887 0.172439 0.778478 O\n0.585788 0.254869 0.180159 O\n0.797002 0.537149 0.294197 O\n0.669081 0.414212 0.846826 O\n0.732079 0.457387 0.737005 O\n0.745131 0.330919 0.513493 O\n0.917220 0.838639 0.307366 O\n0.972640 0.845176 0.763852 O\n0.942823 0.699098 0.641332 O\n0.974985 0.661771 0.415223 O\n0.725307 0.267921 0.403672 O\n0.931345 0.616397 0.973099 O\n0.827561 0.412448 0.111812 O\n0.740148 0.202998 0.960863 O\n0.854826 0.366822 0.632914 O\n0.685053 0.068655 0.639765 O\n0.686786 0.025015 0.081890 O\n0.877840 0.305870 0.241321 O\n0.873823 0.353569 0.801209 O\n0.756275 0.057177 0.307999 O\n0.985884 0.344224 0.025451 O\n0.963106 0.209557 0.690649 O\n0.872536 0.027360 0.430519 O\n0.988177 0.320846 0.341571 O\n0.921419 0.082780 0.974032 O\n0.949592 0.205467 0.580381 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.5063919483276216,
"density_atomic": 0.09203399636371562,
"volume": 1825.4124197331278,
"volume_molar": 6.543387224217319,
"formula_full": "Li24 Ni24 P24 O96",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -1167.93214716,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1040.99614716,
"band_gap": 2.5716,
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"is_magnetic": true,
"total_magnetization": 48.0000068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:12.357000Z",
"spacegroup": 169
},
{
"id": "mp-558931",
"created_at": "2022-09-04T14:45:29.581241Z",
"structure_string": "Si48 O96\n1.0\n0.000000 10.826237 10.826237\n10.826237 0.000000 10.826237\n10.826237 10.826237 0.000000\nSi O\n48 96\ndirect\n0.017310 0.340275 0.801074 Si\n0.840275 0.301074 0.341341 Si\n0.841341 0.017310 0.801074 Si\n0.841341 0.340275 0.017310 Si\n0.340275 0.801074 0.017310 Si\n0.801074 0.017310 0.340275 Si\n0.801074 0.340275 0.841341 Si\n0.841341 0.801074 0.340275 Si\n0.341341 0.840275 0.301074 Si\n0.017310 0.841341 0.340275 Si\n0.840275 0.517310 0.301074 Si\n0.517310 0.301074 0.840275 Si\n0.301074 0.840275 0.517310 Si\n0.698926 0.482690 0.658659 Si\n0.341341 0.301074 0.517310 Si\n0.659725 0.982690 0.158659 Si\n0.017310 0.801074 0.841341 Si\n0.159725 0.698926 0.658659 Si\n0.801074 0.841341 0.017310 Si\n0.340275 0.017310 0.841341 Si\n0.659725 0.198926 0.982690 Si\n0.301074 0.517310 0.341341 Si\n0.159725 0.482690 0.698926 Si\n0.840275 0.341341 0.517310 Si\n0.517310 0.341341 0.301074 Si\n0.340275 0.841341 0.801074 Si\n0.341341 0.517310 0.840275 Si\n0.482690 0.658659 0.698926 Si\n0.658659 0.698926 0.482690 Si\n0.301074 0.341341 0.840275 Si\n0.659725 0.158659 0.198926 Si\n0.982690 0.158659 0.659725 Si\n0.158659 0.982690 0.198926 Si\n0.198926 0.659725 0.158659 Si\n0.198926 0.982690 0.659725 Si\n0.158659 0.198926 0.659725 Si\n0.698926 0.658659 0.159725 Si\n0.482690 0.698926 0.159725 Si\n0.658659 0.159725 0.698926 Si\n0.517310 0.840275 0.341341 Si\n0.159725 0.658659 0.482690 Si\n0.198926 0.158659 0.982690 Si\n0.658659 0.482690 0.159725 Si\n0.698926 0.159725 0.482690 Si\n0.482690 0.159725 0.658659 Si\n0.158659 0.659725 0.982690 Si\n0.982690 0.198926 0.158659 Si\n0.982690 0.659725 0.198926 Si\n0.723749 0.542422 0.158047 O\n0.378974 0.257599 0.621026 O\n0.223749 0.075782 0.658047 O\n0.957578 0.341953 0.924218 O\n0.621026 0.742401 0.378974 O\n0.542422 0.575782 0.158047 O\n0.121026 0.757599 0.878974 O\n0.621026 0.257599 0.742401 O\n0.223749 0.042422 0.075782 O\n0.575782 0.158047 0.542422 O\n0.424218 0.276251 0.841953 O\n0.542422 0.723749 0.575782 O\n0.250000 0.559478 0.250000 O\n0.750000 0.440522 0.750000 O\n0.257599 0.378974 0.742401 O\n0.341953 0.957578 0.776251 O\n0.158047 0.723749 0.542422 O\n0.559478 0.250000 0.940522 O\n0.250000 0.250000 0.940522 O\n0.042422 0.075782 0.223749 O\n0.575782 0.542422 0.723749 O\n0.424218 0.457578 0.276251 O\n0.742401 0.621026 0.257599 O\n0.878974 0.757599 0.242401 O\n0.042422 0.223749 0.658047 O\n0.723749 0.158047 0.575782 O\n0.776251 0.341953 0.957578 O\n0.750000 0.059478 0.440522 O\n0.158047 0.575782 0.723749 O\n0.776251 0.957578 0.924218 O\n0.257599 0.621026 0.378974 O\n0.940522 0.250000 0.250000 O\n0.957578 0.924218 0.776251 O\n0.059478 0.750000 0.750000 O\n0.750000 0.440522 0.059478 O\n0.250000 0.250000 0.559478 O\n0.924218 0.957578 0.341953 O\n0.257599 0.742401 0.621026 O\n0.559478 0.250000 0.250000 O\n0.723749 0.575782 0.542422 O\n0.276251 0.457578 0.841953 O\n0.457578 0.841953 0.276251 O\n0.878974 0.121026 0.757599 O\n0.242401 0.121026 0.878974 O\n0.750000 0.750000 0.059478 O\n0.841953 0.457578 0.424218 O\n0.341953 0.924218 0.957578 O\n0.924218 0.776251 0.957578 O\n0.658047 0.223749 0.075782 O\n0.878974 0.242401 0.121026 O\n0.059478 0.440522 0.750000 O\n0.378974 0.621026 0.742401 O\n0.940522 0.250000 0.559478 O\n0.542422 0.158047 0.723749 O\n0.658047 0.075782 0.042422 O\n0.924218 0.341953 0.776251 O\n0.075782 0.223749 0.042422 O\n0.242401 0.757599 0.121026 O\n0.559478 0.940522 0.250000 O\n0.457578 0.424218 0.841953 O\n0.457578 0.276251 0.424218 O\n0.250000 0.940522 0.559478 O\n0.341953 0.776251 0.924218 O\n0.059478 0.750000 0.440522 O\n0.621026 0.378974 0.257599 O\n0.276251 0.424218 0.457578 O\n0.075782 0.658047 0.223749 O\n0.957578 0.776251 0.341953 O\n0.750000 0.750000 0.440522 O\n0.250000 0.940522 0.250000 O\n0.075782 0.042422 0.658047 O\n0.575782 0.723749 0.158047 O\n0.440522 0.750000 0.059478 O\n0.121026 0.242401 0.757599 O\n0.121026 0.878974 0.242401 O\n0.658047 0.042422 0.223749 O\n0.276251 0.841953 0.424218 O\n0.158047 0.542422 0.575782 O\n0.757599 0.878974 0.121026 O\n0.940522 0.559478 0.250000 O\n0.742401 0.257599 0.378974 O\n0.841953 0.424218 0.276251 O\n0.841953 0.276251 0.457578 O\n0.776251 0.924218 0.341953 O\n0.757599 0.242401 0.878974 O\n0.750000 0.059478 0.750000 O\n0.250000 0.559478 0.940522 O\n0.378974 0.742401 0.257599 O\n0.424218 0.841953 0.457578 O\n0.742401 0.378974 0.621026 O\n0.440522 0.750000 0.750000 O\n0.440522 0.059478 0.750000 O\n0.242401 0.878974 0.757599 O\n0.042422 0.658047 0.075782 O\n0.223749 0.658047 0.042422 O\n0.757599 0.121026 0.242401 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.8870732340619993,
"density_atomic": 0.05674138157826762,
"volume": 2537.830345237013,
"volume_molar": 10.6133135861227,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1168.03788609,
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"is_stable": null,
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"formation_energy": null,
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"band_gap": 4.5368,
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"is_magnetic": false,
"total_magnetization": 0.0084632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.341000Z",
"spacegroup": 226
},
{
"id": "mp-1076493",
"created_at": "2022-09-04T14:43:11.561244Z",
"structure_string": "Ba4 Sr28 Ti20 Mn12 O80\n1.0\n0.025808 0.016347 11.273399\n11.450469 -0.014105 0.026177\n-5.757473 16.142822 -5.627821\nBa Sr Ti Mn O\n4 28 20 12 80\ndirect\n0.308259 0.062273 0.115877 Ba\n0.314884 0.560822 0.116968 Ba\n0.810427 0.066892 0.117087 Ba\n0.058136 0.801452 0.112705 Ba\n0.306862 0.061803 0.610105 Sr\n0.313025 0.559026 0.611222 Sr\n0.807115 0.063846 0.607731 Sr\n0.805018 0.559524 0.107529 Sr\n0.803060 0.558162 0.611055 Sr\n0.200833 0.440262 0.393446 Sr\n0.198272 0.437574 0.888844 Sr\n0.201479 0.934703 0.394644 Sr\n0.204172 0.938238 0.890025 Sr\n0.700096 0.437084 0.395781 Sr\n0.696395 0.442153 0.885979 Sr\n0.698465 0.938396 0.388005 Sr\n0.689888 0.934899 0.888694 Sr\n0.056028 0.296575 0.106532 Sr\n0.053620 0.294434 0.610278 Sr\n0.057754 0.806082 0.612281 Sr\n0.552276 0.293520 0.102945 Sr\n0.560944 0.296300 0.608777 Sr\n0.561390 0.799510 0.111571 Sr\n0.560383 0.798480 0.609889 Sr\n0.448312 0.204018 0.393333 Sr\n0.442042 0.194182 0.887316 Sr\n0.449622 0.699513 0.391083 Sr\n0.448984 0.705156 0.889768 Sr\n0.946867 0.208070 0.393134 Sr\n0.950593 0.198563 0.886643 Sr\n0.948291 0.703305 0.393295 Sr\n0.945393 0.697798 0.888374 Sr\n0.994844 0.990109 0.981794 Ti\n0.003270 0.999701 0.498442 Ti\n0.997095 0.490986 0.985782 Ti\n0.009671 0.508318 0.511112 Ti\n0.503086 0.998893 0.000894 Ti\n0.505649 0.998747 0.498771 Ti\n0.498346 0.491625 0.985050 Ti\n0.504149 0.499248 0.499786 Ti\n0.252376 0.248879 0.997758 Ti\n0.259082 0.252986 0.508432 Ti\n0.255529 0.749133 0.997681 Ti\n0.262374 0.754683 0.513869 Ti\n0.747696 0.247838 0.988643 Ti\n0.753063 0.247594 0.498226 Ti\n0.751027 0.748964 0.998394 Ti\n0.760120 0.753667 0.508558 Ti\n0.115468 0.094004 0.259802 Ti\n0.108619 0.582327 0.249892 Ti\n0.631245 0.583759 0.254438 Ti\n0.837981 0.421046 0.250564 Ti\n0.108964 0.094105 0.748708 Mn\n0.109594 0.592971 0.751527 Mn\n0.614193 0.100710 0.252146 Mn\n0.606576 0.091253 0.746439 Mn\n0.608369 0.593744 0.748628 Mn\n0.369392 0.396644 0.251940 Mn\n0.355874 0.408951 0.748331 Mn\n0.373182 0.906345 0.253588 Mn\n0.360427 0.908992 0.752405 Mn\n0.856885 0.404995 0.745244 Mn\n0.859814 0.893882 0.252003 Mn\n0.854203 0.909605 0.746407 Mn\n0.126056 0.123702 0.490149 O\n0.120247 0.121801 0.991387 O\n0.126075 0.621908 0.490120 O\n0.122573 0.618191 0.991397 O\n0.625818 0.121092 0.491278 O\n0.626987 0.128077 0.992493 O\n0.627117 0.622856 0.490700 O\n0.624265 0.619460 0.992243 O\n0.127394 0.377264 0.004861 O\n0.130501 0.377392 0.503325 O\n0.126180 0.878629 0.002322 O\n0.136092 0.873071 0.506294 O\n0.632509 0.379756 0.005894 O\n0.632427 0.377743 0.506954 O\n0.631387 0.874711 0.005681 O\n0.635080 0.873462 0.505644 O\n0.372343 0.120198 0.490689 O\n0.373782 0.121607 0.991374 O\n0.372784 0.621547 0.491003 O\n0.379762 0.618193 0.993283 O\n0.877479 0.118199 0.491766 O\n0.877245 0.123952 0.994841 O\n0.877433 0.621096 0.493038 O\n0.875326 0.615663 0.992013 O\n0.384564 0.378644 0.003279 O\n0.381840 0.379750 0.508492 O\n0.383006 0.876831 0.003753 O\n0.380787 0.875094 0.506825 O\n0.883269 0.380221 0.006996 O\n0.886750 0.384602 0.508013 O\n0.880859 0.881498 0.002446 O\n0.883230 0.878406 0.507677 O\n0.086783 0.111973 0.158373 O\n0.075104 0.077400 0.623344 O\n0.080044 0.590789 0.146018 O\n0.076187 0.584830 0.626080 O\n0.567996 0.080337 0.123396 O\n0.570377 0.077623 0.622119 O\n0.595380 0.600615 0.151611 O\n0.570065 0.582744 0.623972 O\n0.442280 0.418005 0.375986 O\n0.447167 0.414904 0.870411 O\n0.447788 0.913251 0.375309 O\n0.449198 0.922995 0.875127 O\n0.927079 0.414003 0.356204 O\n0.942954 0.416117 0.870750 O\n0.949297 0.913240 0.375125 O\n0.943490 0.918241 0.868766 O\n0.317894 0.304346 0.124200 O\n0.320304 0.295103 0.624729 O\n0.322560 0.803360 0.125828 O\n0.322666 0.792522 0.627696 O\n0.819037 0.319341 0.140682 O\n0.823078 0.294390 0.622870 O\n0.818478 0.794069 0.125256 O\n0.822437 0.791584 0.625223 O\n0.195742 0.212461 0.360917 O\n0.193452 0.205779 0.874093 O\n0.193766 0.702752 0.348829 O\n0.198168 0.702881 0.875910 O\n0.705372 0.208182 0.377188 O\n0.697135 0.206947 0.873265 O\n0.703256 0.704030 0.358115 O\n0.696708 0.701040 0.874628 O\n0.440981 0.074714 0.260340 O\n0.425524 0.074177 0.748166 O\n0.465851 0.555820 0.260015 O\n0.425766 0.575065 0.750294 O\n0.958140 0.058735 0.261430 O\n0.924262 0.074439 0.746654 O\n0.948806 0.558804 0.252876 O\n0.926610 0.574221 0.749315 O\n0.182700 0.439403 0.250393 O\n0.174321 0.423391 0.748713 O\n0.192771 0.953194 0.260087 O\n0.177582 0.926300 0.750797 O\n0.665860 0.410652 0.249490 O\n0.675664 0.424358 0.747101 O\n0.683420 0.933986 0.249927 O\n0.674286 0.924953 0.749987 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 4.700666499546752,
"density_atomic": 0.06910007152178947,
"volume": 2083.934167196805,
"volume_molar": 8.715100617661482,
"formula_full": "Ba4 Sr28 Ti20 Mn12 O80",
"formula_reduced": "BaSr7Ti5Mn3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1168.7623090799998,
"energy_per_atom": -8.116404924166666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1093.78630908,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 58.8793446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.269000Z",
"spacegroup": 1
},
{
"id": "mp-558201",
"created_at": "2022-09-04T14:40:07.432416Z",
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{
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H\n0.411382 0.846478 0.332328 H\n0.588618 0.153522 0.667672 H\n0.108699 0.436113 0.437262 H\n0.891301 0.563887 0.562738 H\n0.943540 0.404761 0.391256 H\n0.056460 0.595239 0.608744 H\n0.927933 0.401219 0.458329 H\n0.072067 0.598781 0.541671 H\n0.710229 0.068814 0.427421 H\n0.289771 0.931186 0.572579 H\n0.690161 0.202757 0.420253 H\n0.309839 0.797243 0.579747 H\n0.708679 0.115870 0.364781 H\n0.291321 0.884130 0.635219 H\n0.143479 0.216655 0.495441 H\n0.856521 0.783345 0.504559 H\n0.982826 0.238102 0.518090 H\n0.017174 0.761898 0.481910 H\n0.969572 0.098752 0.490633 H\n0.030428 0.901248 0.509367 H\n0.336706 0.139292 0.419773 H\n0.663294 0.860708 0.580227 H\n0.203715 0.024213 0.444897 H\n0.796285 0.975787 0.555103 H\n0.295194 0.995323 0.390923 H\n0.704806 0.004677 0.609077 H\n0.815395 0.936257 0.340941 H\n0.184605 0.063743 0.659059 H\n0.929777 0.853520 0.354336 H\n0.070223 0.146480 0.645664 H\n0.885787 0.934496 0.406584 H\n0.114213 0.065504 0.593416 H\n0.255088 0.096488 0.288775 H\n0.744912 0.903512 0.711225 H\n0.146192 0.949263 0.287911 H\n0.853808 0.050737 0.712089 H\n0.062319 0.042011 0.261775 H\n0.937681 0.957989 0.738225 H\n0.003318 0.221476 0.075234 C\n0.996682 0.778524 0.924766 C\n0.974218 0.987317 0.103210 C\n0.025782 0.012683 0.896790 C\n0.726974 0.014848 0.027593 C\n0.273026 0.985152 0.972407 C\n0.459637 0.937828 0.125403 C\n0.540363 0.062172 0.874597 C\n0.584414 0.084710 0.231485 C\n0.415586 0.915290 0.768515 C\n0.700361 0.901688 0.197393 C\n0.299639 0.098312 0.802607 C\n0.980460 0.691757 0.184607 C\n0.019540 0.308243 0.815393 C\n0.174746 0.553082 0.160107 C\n0.825254 0.446918 0.839893 C\n0.019117 0.636333 0.071425 C\n0.980883 0.363667 0.928575 C\n0.600992 0.544430 0.102119 C\n0.399008 0.455570 0.897881 C\n0.521753 0.303481 0.135270 C\n0.478247 0.696519 0.864730 C\n0.624342 0.342061 0.033173 C\n0.375658 0.657939 0.966827 C\n0.457512 0.342429 0.337220 C\n0.542488 0.657571 0.662780 C\n0.609704 0.543138 0.423652 C\n0.390296 0.456862 0.576348 C\n0.626926 0.577145 0.309440 C\n0.373074 0.422855 0.690560 C\n0.393830 0.727709 0.436486 C\n0.606170 0.272291 0.563514 C\n0.114823 0.655794 0.357669 C\n0.885177 0.344206 0.642331 C\n0.417694 0.761022 0.321550 C\n0.582306 0.238978 0.678450 C\n0.989600 0.380991 0.427001 C\n0.010400 0.619009 0.572999 C\n0.747003 0.144055 0.406571 C\n0.252997 0.855945 0.593429 C\n0.020482 0.190759 0.487469 C\n0.979518 0.809241 0.512531 C\n0.246069 0.055362 0.409075 C\n0.753931 0.944638 0.590925 C\n0.912954 0.934677 0.366271 C\n0.087046 0.065323 0.633729 C\n0.142793 0.036918 0.293428 C\n0.857207 0.963082 0.706572 C\n0.775388 0.113964 0.142418 N\n0.224612 0.886036 0.857582 N\n0.845422 0.445247 0.130568 N\n0.154578 0.554753 0.869432 N\n0.327661 0.524176 0.354610 N\n0.672339 0.475824 0.645390 N\n0.061369 0.191826 0.372875 N\n0.938631 0.808174 0.627125 N\n0.166821 0.292323 0.220754 Cl\n0.833179 0.707677 0.779246 Cl\n0.885544 0.368032 0.275655 Cl\n0.114456 0.631968 0.724345 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Yb",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Yb",
"density": 1.2265679668781821,
"density_atomic": 0.07815545741993121,
"volume": 2866.082643422358,
"volume_molar": 7.705336209143897,
"formula_full": "Yb4 Si16 H144 C48 N8 Cl4",
"formula_reduced": "YbSi4H36C12N2Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1169.32683491,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:41.236000Z",
"spacegroup": 2
},
{
"id": "mp-1076875",
"created_at": "2022-09-04T14:47:22.286743Z",
"structure_string": "Sr24 Ca8 Ti16 Mn16 O80\n1.0\n0.001243 -0.019070 11.151120\n11.352219 0.007264 0.001308\n-5.667209 15.796370 -5.602184\nSr Ca Ti Mn O\n24 8 16 16 80\ndirect\n0.307142 0.062029 0.612278 Sr\n0.306913 0.562295 0.613076 Sr\n0.807252 0.062839 0.613077 Sr\n0.808173 0.562386 0.614986 Sr\n0.193684 0.436612 0.386510 Sr\n0.194573 0.438142 0.888780 Sr\n0.193194 0.936717 0.384803 Sr\n0.693381 0.436970 0.385127 Sr\n0.695242 0.438744 0.888871 Sr\n0.693676 0.936367 0.386460 Sr\n0.695428 0.937736 0.888785 Sr\n0.056752 0.299054 0.113132 Sr\n0.057447 0.299760 0.612779 Sr\n0.058245 0.802198 0.614890 Sr\n0.556806 0.300192 0.612277 Sr\n0.556486 0.799645 0.112949 Sr\n0.556819 0.800693 0.612907 Sr\n0.442489 0.197811 0.383761 Sr\n0.444475 0.200115 0.888375 Sr\n0.442043 0.697667 0.383820 Sr\n0.443930 0.700294 0.888707 Sr\n0.941912 0.197763 0.383736 Sr\n0.944882 0.199905 0.888728 Sr\n0.942587 0.697841 0.384103 Sr\n0.303645 0.065526 0.109756 Ca\n0.302404 0.566080 0.110361 Ca\n0.802194 0.065717 0.110060 Ca\n0.803187 0.566222 0.110413 Ca\n0.193747 0.934618 0.890970 Ca\n0.054437 0.793972 0.110357 Ca\n0.554323 0.294022 0.110927 Ca\n0.944986 0.705836 0.890545 Ca\n0.003066 0.999294 0.002860 Ti\n0.999734 0.999302 0.499477 Ti\n0.000628 0.502835 0.001607 Ti\n0.999064 0.500301 0.499849 Ti\n0.499853 0.001898 0.001851 Ti\n0.499328 0.999632 0.499432 Ti\n0.501482 0.500649 0.003615 Ti\n0.499964 0.499916 0.499559 Ti\n0.252087 0.249798 0.001856 Ti\n0.249168 0.249251 0.499323 Ti\n0.248710 0.751810 0.001952 Ti\n0.248855 0.749571 0.499480 Ti\n0.749835 0.251375 0.003022 Ti\n0.749492 0.250145 0.499632 Ti\n0.753902 0.751141 0.002335 Ti\n0.749747 0.748985 0.499906 Ti\n0.107898 0.091565 0.245590 Mn\n0.113711 0.095108 0.753040 Mn\n0.108373 0.597468 0.246876 Mn\n0.110608 0.601365 0.753124 Mn\n0.608364 0.097329 0.247115 Mn\n0.612778 0.097188 0.751181 Mn\n0.607962 0.591803 0.245988 Mn\n0.615172 0.597814 0.751505 Mn\n0.361425 0.403399 0.246542 Mn\n0.362669 0.403843 0.751279 Mn\n0.355631 0.902002 0.245479 Mn\n0.360464 0.903428 0.752578 Mn\n0.856227 0.402072 0.245887 Mn\n0.863725 0.407446 0.752980 Mn\n0.861758 0.903544 0.246601 Mn\n0.865573 0.901481 0.752168 Mn\n0.126485 0.122726 0.490288 O\n0.130102 0.118326 0.988274 O\n0.126322 0.622792 0.490404 O\n0.123998 0.625230 0.987367 O\n0.626744 0.123304 0.490413 O\n0.627439 0.124363 0.991370 O\n0.626799 0.622592 0.490230 O\n0.630335 0.623467 0.991522 O\n0.142613 0.380846 0.014910 O\n0.135446 0.376609 0.508256 O\n0.141074 0.879836 0.015610 O\n0.135739 0.876831 0.508803 O\n0.640620 0.379082 0.015995 O\n0.636183 0.377467 0.508991 O\n0.643182 0.881079 0.014517 O\n0.635619 0.876362 0.508159 O\n0.376355 0.117528 0.489825 O\n0.376871 0.116526 0.989822 O\n0.376615 0.618041 0.490269 O\n0.376889 0.616068 0.991197 O\n0.877042 0.117837 0.490566 O\n0.878836 0.114731 0.990789 O\n0.876634 0.617947 0.490028 O\n0.881117 0.620716 0.989666 O\n0.392188 0.384317 0.016737 O\n0.385473 0.381541 0.507834 O\n0.387473 0.888797 0.014916 O\n0.385649 0.881627 0.508325 O\n0.887614 0.389860 0.015209 O\n0.885759 0.382048 0.508403 O\n0.892952 0.883452 0.015750 O\n0.885821 0.881358 0.508203 O\n0.084849 0.087117 0.124153 O\n0.076556 0.081404 0.625333 O\n0.083272 0.593691 0.124226 O\n0.073206 0.583773 0.624783 O\n0.581724 0.093153 0.124654 O\n0.574740 0.082973 0.623963 O\n0.583660 0.588220 0.124737 O\n0.575643 0.583312 0.624120 O\n0.450965 0.417633 0.374263 O\n0.452375 0.415444 0.877846 O\n0.447940 0.917658 0.373495 O\n0.454069 0.915812 0.878177 O\n0.947864 0.417798 0.373735 O\n0.952354 0.413619 0.877782 O\n0.950930 0.917579 0.374494 O\n0.957224 0.906948 0.877401 O\n0.330275 0.278975 0.124904 O\n0.324770 0.290912 0.624086 O\n0.325795 0.779245 0.124183 O\n0.323427 0.791658 0.625098 O\n0.828281 0.278923 0.124910 O\n0.826708 0.293750 0.625284 O\n0.832835 0.779637 0.125254 O\n0.825657 0.789955 0.623962 O\n0.198194 0.205262 0.373319 O\n0.202998 0.213781 0.877737 O\n0.197693 0.708796 0.374647 O\n0.203422 0.719899 0.877833 O\n0.698153 0.208954 0.374743 O\n0.702107 0.211196 0.877915 O\n0.698541 0.705252 0.373421 O\n0.708207 0.711361 0.877587 O\n0.419515 0.070610 0.240707 O\n0.429175 0.070841 0.750533 O\n0.420076 0.573060 0.240771 O\n0.431911 0.572417 0.751325 O\n0.920246 0.073163 0.240742 O\n0.930159 0.071463 0.751092 O\n0.919705 0.570769 0.240793 O\n0.928838 0.582628 0.758963 O\n0.179470 0.430300 0.249523 O\n0.179551 0.431624 0.751052 O\n0.168225 0.917645 0.241809 O\n0.178810 0.925945 0.759190 O\n0.668538 0.417697 0.241842 O\n0.679755 0.427320 0.750413 O\n0.679758 0.930180 0.249531 O\n0.682142 0.928815 0.751023 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.4429866622696315,
"density_atomic": 0.07203932956805467,
"volume": 1998.9081084376967,
"volume_molar": 8.359518052303578,
"formula_full": "Sr24 Ca8 Ti16 Mn16 O80",
"formula_reduced": "Sr3CaTi2Mn2O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1169.5087284,
"energy_per_atom": -8.121588391666668,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.7831000000000001,
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"total_magnetization": 79.7003041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.723000Z",
"spacegroup": 1
}
]
}