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{
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{
"id": "mp-754572",
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"structure_string": "Ba2 Ca4 I12\n1.0\n7.694702 0.000000 0.000000\n0.000000 7.694702 0.000000\n0.000000 0.000000 14.695425\nBa Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.331799 Ca\n0.000000 0.000000 0.668201 Ca\n0.500000 0.500000 0.168201 Ca\n0.500000 0.500000 0.831799 Ca\n0.205176 0.794824 0.179748 I\n0.205176 0.794824 0.820252 I\n0.182359 0.817641 0.500000 I\n0.317641 0.317641 0.000000 I\n0.294824 0.294824 0.320252 I\n0.294824 0.294824 0.679748 I\n0.705176 0.705176 0.320252 I\n0.705176 0.705176 0.679748 I\n0.682359 0.682359 0.000000 I\n0.817641 0.182359 0.500000 I\n0.794824 0.205176 0.179748 I\n0.794824 0.205176 0.820252 I\n",
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{
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"created_at": "2022-09-04T14:42:52.312188Z",
"structure_string": "Sr2 Ca4 Lu20 O36\n1.0\n3.305930 0.000000 0.000000\n0.019702 17.428107 0.000000\n0.023515 8.702557 15.101488\nSr Ca Lu O\n2 4 20 36\ndirect\n0.463725 0.666752 0.659705 Sr\n0.965588 0.338574 0.331316 Sr\n0.751036 0.327405 0.668989 Ca\n0.750933 0.002059 0.326798 Ca\n0.751542 0.670362 0.002413 Ca\n0.251385 0.673183 0.328144 Ca\n0.240962 0.896795 0.552345 Lu\n0.242057 0.550826 0.895629 Lu\n0.242423 0.553106 0.548454 Lu\n0.744161 0.103332 0.446849 Lu\n0.741931 0.450188 0.102480 Lu\n0.743734 0.447656 0.450659 Lu\n0.250665 0.230309 0.882148 Lu\n0.251539 0.884523 0.231342 Lu\n0.251152 0.881503 0.887903 Lu\n0.751642 0.767873 0.117143 Lu\n0.750740 0.114956 0.768067 Lu\n0.751013 0.116169 0.115964 Lu\n0.251183 0.996988 0.674803 Lu\n0.250818 0.327500 0.997565 Lu\n0.258665 0.563952 0.220320 Lu\n0.260064 0.217398 0.561787 Lu\n0.259142 0.221001 0.217512 Lu\n0.758481 0.436137 0.779334 Lu\n0.758299 0.784484 0.435144 Lu\n0.756458 0.779512 0.783644 Lu\n0.253212 0.886157 0.364352 O\n0.253192 0.754727 0.884407 O\n0.254372 0.359485 0.754818 O\n0.751832 0.105882 0.638823 O\n0.751162 0.256025 0.106021 O\n0.753641 0.635280 0.249685 O\n0.251574 0.217118 0.688359 O\n0.251285 0.095556 0.217781 O\n0.252183 0.686998 0.091370 O\n0.751934 0.779415 0.313193 O\n0.751986 0.913341 0.771063 O\n0.752311 0.314770 0.913262 O\n0.250867 0.024594 0.807161 O\n0.251273 0.169153 0.024633 O\n0.250975 0.817224 0.156358 O\n0.751166 0.975065 0.181264 O\n0.750732 0.846697 0.972859 O\n0.751195 0.177711 0.848273 O\n0.244422 0.361439 0.178107 O\n0.249379 0.456175 0.362606 O\n0.245500 0.178693 0.460085 O\n0.744997 0.637876 0.820139 O\n0.747492 0.541290 0.640003 O\n0.745570 0.820468 0.543522 O\n0.256696 0.694558 0.507669 O\n0.256859 0.809430 0.693826 O\n0.257792 0.496814 0.808635 O\n0.758940 0.303985 0.498679 O\n0.757649 0.197808 0.304569 O\n0.758147 0.494023 0.199133 O\n0.247334 0.549648 0.023415 O\n0.248581 0.421777 0.552491 O\n0.248184 0.025043 0.426172 O\n0.750274 0.438281 0.976753 O\n0.747843 0.576882 0.449999 O\n0.750113 0.978067 0.584061 O\n",
"nsites": 62,
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"elements": [
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"Lu",
"O"
],
"chemical_system": "Ca-Lu-O-Sr",
"density": 8.418016679904714,
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"volume": 870.0888695545415,
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"formula_full": "Sr2 Ca4 Lu20 O36",
"formula_reduced": "SrCa2Lu10O18",
"formula_anonymous": "AB2C10D18",
"energy": -520.90244627,
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"updated_at": "2021-11-28T01:35:53.797000Z",
"spacegroup": 1
},
{
"id": "mp-1043438",
"created_at": "2022-09-04T14:44:15.503077Z",
"structure_string": "Ca4 Ti4 Si16 O40\n1.0\n7.484496 0.000000 0.000000\n0.000000 7.484496 0.000000\n0.000000 0.000000 15.532279\nCa Ti Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.580479 Ti\n0.000000 0.500000 0.919521 Ti\n0.000000 0.500000 0.419521 Ti\n0.500000 0.000000 0.080479 Ti\n0.170190 0.252899 0.649542 Si\n0.829810 0.747101 0.649542 Si\n0.252899 0.170190 0.850458 Si\n0.752899 0.329810 0.649542 Si\n0.247101 0.670190 0.649542 Si\n0.329810 0.752899 0.850458 Si\n0.670190 0.247101 0.850458 Si\n0.747101 0.829810 0.850458 Si\n0.329810 0.247101 0.350458 Si\n0.670190 0.752899 0.350458 Si\n0.247101 0.329810 0.149542 Si\n0.747101 0.170190 0.350458 Si\n0.252899 0.829810 0.350458 Si\n0.170190 0.747101 0.149542 Si\n0.829810 0.252899 0.149542 Si\n0.752899 0.670190 0.149542 Si\n0.248756 0.106951 0.582959 O\n0.751244 0.893049 0.582959 O\n0.106951 0.248756 0.917041 O\n0.606951 0.251244 0.582959 O\n0.393049 0.748756 0.582959 O\n0.251244 0.606951 0.917041 O\n0.748756 0.393049 0.917041 O\n0.893049 0.751244 0.917041 O\n0.251244 0.393049 0.417041 O\n0.748756 0.606951 0.417041 O\n0.393049 0.251244 0.082959 O\n0.893049 0.248756 0.417041 O\n0.106951 0.751244 0.417041 O\n0.248756 0.893049 0.082959 O\n0.751244 0.106951 0.082959 O\n0.250259 0.046576 0.370171 O\n0.606951 0.748756 0.082959 O\n0.750259 0.546576 0.629829 O\n0.453424 0.249741 0.870171 O\n0.953424 0.250259 0.629829 O\n0.046576 0.749741 0.629829 O\n0.250259 0.953424 0.870171 O\n0.749741 0.046576 0.870171 O\n0.546576 0.750259 0.870171 O\n0.706113 0.706113 0.250000 O\n0.793887 0.206113 0.250000 O\n0.206113 0.793887 0.250000 O\n0.293887 0.293887 0.250000 O\n0.793887 0.793887 0.750000 O\n0.706113 0.293887 0.750000 O\n0.293887 0.706113 0.750000 O\n0.206113 0.206113 0.750000 O\n0.953424 0.749741 0.129829 O\n0.750259 0.453424 0.129829 O\n0.249741 0.546576 0.129829 O\n0.453424 0.750259 0.370171 O\n0.546576 0.249741 0.370171 O\n0.046576 0.250259 0.129829 O\n0.749741 0.953424 0.370171 O\n0.249741 0.453424 0.629829 O\n",
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"formula_full": "Ca4 Ti4 Si16 O40",
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"spacegroup": 130
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{
"id": "mp-1042696",
"created_at": "2022-09-04T14:45:32.153816Z",
"structure_string": "Zn8 Cr8 Bi8 O40\n1.0\n5.314387 0.000000 0.000000\n0.000000 10.723208 0.000000\n0.000000 0.000000 15.266191\nZn Cr Bi O\n8 8 8 40\ndirect\n0.499840 0.358963 0.451314 Zn\n0.999840 0.141037 0.451314 Zn\n0.999840 0.641037 0.048686 Zn\n0.000160 0.358963 0.951314 Zn\n0.500160 0.141037 0.951314 Zn\n0.000160 0.858963 0.548686 Zn\n0.500160 0.641037 0.548686 Zn\n0.499840 0.858963 0.048686 Zn\n0.972708 0.397425 0.590484 Cr\n0.527292 0.897425 0.409516 Cr\n0.027292 0.602575 0.409516 Cr\n0.472708 0.102575 0.590484 Cr\n0.027292 0.102575 0.090484 Cr\n0.972708 0.897425 0.909516 Cr\n0.527292 0.397425 0.090484 Cr\n0.472708 0.602575 0.909516 Cr\n0.976138 0.854361 0.227966 Bi\n0.023862 0.145639 0.772034 Bi\n0.523862 0.354361 0.772034 Bi\n0.023862 0.645639 0.727966 Bi\n0.476138 0.145639 0.272034 Bi\n0.476138 0.645639 0.227966 Bi\n0.523862 0.854361 0.727966 Bi\n0.976138 0.354361 0.272034 Bi\n0.924832 0.332933 0.696319 O\n0.312480 0.041968 0.056766 O\n0.187520 0.541968 0.943234 O\n0.284727 0.778634 0.145048 O\n0.215273 0.278634 0.854952 O\n0.924832 0.832933 0.803681 O\n0.215273 0.778634 0.645048 O\n0.575168 0.832933 0.303681 O\n0.312480 0.541968 0.443234 O\n0.075168 0.667067 0.303681 O\n0.575168 0.332933 0.196319 O\n0.642773 0.200383 0.526490 O\n0.812480 0.958032 0.443234 O\n0.715273 0.721366 0.645048 O\n0.171795 0.023591 0.882540 O\n0.812480 0.458032 0.056766 O\n0.075168 0.167067 0.196319 O\n0.784727 0.221366 0.354952 O\n0.142773 0.799617 0.973510 O\n0.187520 0.041968 0.556766 O\n0.357227 0.799617 0.473510 O\n0.828205 0.976409 0.117460 O\n0.715273 0.221366 0.854952 O\n0.671795 0.976409 0.617460 O\n0.357227 0.299617 0.026490 O\n0.142773 0.299617 0.526490 O\n0.687520 0.458032 0.556766 O\n0.687520 0.958032 0.943234 O\n0.671795 0.476409 0.882540 O\n0.857227 0.700383 0.473510 O\n0.857227 0.200383 0.026490 O\n0.642773 0.700383 0.973510 O\n0.828205 0.476409 0.382540 O\n0.784727 0.721366 0.145048 O\n0.284727 0.278634 0.354952 O\n0.171795 0.523591 0.617460 O\n0.328205 0.523591 0.117460 O\n0.424832 0.167067 0.696319 O\n0.328205 0.023591 0.382540 O\n0.424832 0.667067 0.803681 O\n",
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{
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"structure_string": "Cr19 S30\n1.0\n8.881151 0.000000 0.000000\n4.037145 9.580222 0.000000\n3.236005 0.486309 10.224471\nCr S\n19 30\ndirect\n0.797156 0.102823 0.798482 Cr\n0.000000 0.500000 0.000000 Cr\n0.202844 0.897177 0.201518 Cr\n0.603825 0.699977 0.601818 Cr\n0.396175 0.300023 0.398182 Cr\n0.022414 0.822343 0.986281 Cr\n0.223812 0.229243 0.189096 Cr\n0.416413 0.633342 0.384462 Cr\n0.795901 0.436461 0.802596 Cr\n0.620381 0.028253 0.585498 Cr\n0.977586 0.177657 0.013719 Cr\n0.204099 0.563539 0.197404 Cr\n0.379619 0.971747 0.414502 Cr\n0.776188 0.770757 0.810904 Cr\n0.583587 0.366658 0.615538 Cr\n0.293249 0.101507 0.803153 Cr\n0.105838 0.696195 0.601837 Cr\n0.894162 0.303805 0.398163 Cr\n0.706751 0.898493 0.196847 Cr\n0.206739 0.266182 0.968142 S\n0.004796 0.864932 0.767519 S\n0.801815 0.465453 0.570289 S\n0.602758 0.065909 0.365909 S\n0.404016 0.669687 0.168237 S\n0.008705 0.200369 0.779633 S\n0.818270 0.794375 0.576403 S\n0.609893 0.397177 0.376573 S\n0.414867 0.994506 0.179744 S\n0.212772 0.594054 0.974373 S\n0.206856 0.942928 0.972997 S\n0.003622 0.545033 0.773233 S\n0.811277 0.142566 0.568188 S\n0.606817 0.747778 0.371636 S\n0.412924 0.338639 0.173795 S\n0.397242 0.934091 0.634091 S\n0.198185 0.534547 0.429711 S\n0.995204 0.135068 0.232481 S\n0.793261 0.733818 0.031858 S\n0.595984 0.330313 0.831763 S\n0.585133 0.005494 0.820256 S\n0.390107 0.602823 0.623427 S\n0.181730 0.205625 0.423597 S\n0.991295 0.799631 0.220367 S\n0.787228 0.405946 0.025627 S\n0.393183 0.252222 0.628364 S\n0.188723 0.857434 0.431812 S\n0.996378 0.454967 0.226767 S\n0.793144 0.057072 0.027003 S\n0.587076 0.661361 0.826205 S\n",
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"formula_full": "Cr19 S30",
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{
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"structure_string": "K8 Yb4 Mo4 P4 O32\n1.0\n-3.494476 6.193779 10.047210\n3.494476 -6.193779 10.047210\n3.494476 6.193779 -10.047210\nK Yb Mo P O\n8 4 4 4 32\ndirect\n0.740351 0.632091 0.057899 K\n0.759649 0.817548 0.891740 K\n0.240351 0.182452 0.108260 K\n0.074192 0.682452 0.442101 K\n0.925808 0.317548 0.557899 K\n0.574192 0.132091 0.391740 K\n0.425808 0.867909 0.608260 K\n0.259649 0.367909 0.942101 K\n0.680079 0.750000 0.430079 Yb\n0.819921 0.250000 0.069921 Yb\n0.180079 0.750000 0.930079 Yb\n0.319921 0.250000 0.569921 Yb\n0.585927 0.335927 0.250000 Mo\n0.914073 0.164073 0.750000 Mo\n0.414073 0.664073 0.750000 Mo\n0.085927 0.835927 0.250000 Mo\n0.932262 0.750000 0.682262 P\n0.567738 0.250000 0.817738 P\n0.067738 0.250000 0.317738 P\n0.432262 0.750000 0.182262 P\n0.152794 0.084556 0.218941 O\n0.161820 0.096091 0.485069 O\n0.634385 0.066147 0.718941 O\n0.652794 0.433853 0.068238 O\n0.347206 0.566147 0.931762 O\n0.432807 0.208115 0.764519 O\n0.661820 0.176752 0.065729 O\n0.556404 0.291885 0.724692 O\n0.443596 0.708115 0.275308 O\n0.056404 0.331711 0.264519 O\n0.348118 0.665622 0.584940 O\n0.567193 0.791885 0.235481 O\n0.865615 0.584556 0.431762 O\n0.580682 0.763177 0.915060 O\n0.847206 0.915444 0.781059 O\n0.134385 0.415444 0.568238 O\n0.419318 0.236823 0.084940 O\n0.365615 0.933853 0.281059 O\n0.611023 0.596091 0.434271 O\n0.080682 0.165622 0.817504 O\n0.932807 0.168289 0.224692 O\n0.848118 0.263177 0.682496 O\n0.943596 0.668289 0.735481 O\n0.919318 0.834378 0.182496 O\n0.388977 0.403909 0.565729 O\n0.338180 0.823248 0.934271 O\n0.111023 0.676752 0.014931 O\n0.067193 0.831711 0.775308 O\n0.838180 0.903909 0.514931 O\n0.651882 0.334378 0.415060 O\n0.888977 0.323248 0.985069 O\n0.151882 0.736823 0.317504 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Yb",
"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P-Yb",
"density": 3.864926894830922,
"density_atomic": 0.05978057737977833,
"volume": 869.8477378304776,
"volume_molar": 10.07374137881291,
"formula_full": "K8 Yb4 Mo4 P4 O32",
"formula_reduced": "K2YbMoPO8",
"formula_anonymous": "ABCD2E8",
"energy": -372.76116909,
"energy_per_atom": -7.168484020961539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.96916909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9988916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.768000Z",
"spacegroup": 73
},
{
"id": "mp-1205014",
"created_at": "2022-09-04T14:39:38.734210Z",
"structure_string": "Pu8 I4 O40\n1.0\n11.103192 0.000000 0.000000\n0.000000 6.880343 0.000000\n0.000000 6.847984 11.386196\nPu I O\n8 4 40\ndirect\n0.705100 0.907740 0.682287 Pu\n0.794900 0.907740 0.182287 Pu\n0.294900 0.092260 0.317713 Pu\n0.205100 0.092260 0.817713 Pu\n0.754320 0.547680 0.539022 Pu\n0.745680 0.547680 0.039022 Pu\n0.245680 0.452320 0.460978 Pu\n0.254320 0.452320 0.960978 Pu\n0.797516 0.225887 0.366214 I\n0.702484 0.225887 0.866214 I\n0.202484 0.774113 0.633786 I\n0.297516 0.774113 0.133786 I\n0.767444 0.525225 0.235717 O\n0.732556 0.525225 0.735717 O\n0.232556 0.474775 0.764283 O\n0.267444 0.474775 0.264283 O\n0.554276 0.882113 0.646423 O\n0.945724 0.882113 0.146423 O\n0.445724 0.117887 0.353577 O\n0.054276 0.117887 0.853577 O\n0.778810 0.856496 0.532028 O\n0.721190 0.856496 0.032028 O\n0.221190 0.143504 0.467972 O\n0.278810 0.143504 0.967972 O\n0.896096 0.422900 0.596830 O\n0.603904 0.422900 0.096830 O\n0.103904 0.577100 0.403170 O\n0.396096 0.577100 0.903170 O\n0.670792 0.194390 0.687763 O\n0.829208 0.194390 0.187763 O\n0.329208 0.805610 0.312237 O\n0.170792 0.805610 0.812237 O\n0.857868 0.927019 0.713122 O\n0.642132 0.927019 0.213122 O\n0.142132 0.072981 0.286878 O\n0.357868 0.072981 0.786878 O\n0.953070 0.247556 0.386850 O\n0.546930 0.247556 0.886850 O\n0.046930 0.752444 0.613150 O\n0.453070 0.752444 0.113150 O\n0.727929 0.276585 0.481837 O\n0.772071 0.276585 0.981837 O\n0.272071 0.723415 0.518163 O\n0.227929 0.723415 0.018163 O\n0.605117 0.639279 0.491721 O\n0.894883 0.639279 0.991721 O\n0.394883 0.360721 0.508279 O\n0.105117 0.360721 0.008279 O\n0.822264 0.727786 0.370426 O\n0.677736 0.727786 0.870426 O\n0.177736 0.272214 0.629574 O\n0.322264 0.272214 0.129574 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Pu",
"I",
"O"
],
"chemical_system": "I-O-Pu",
"density": 5.917214293417146,
"density_atomic": 0.0597814919064989,
"volume": 869.8344310531841,
"volume_molar": 10.073587272493825,
"formula_full": "Pu8 I4 O40",
"formula_reduced": "Pu2IO10",
"formula_anonymous": "AB2C10",
"energy": -424.01966156,
"energy_per_atom": -8.15422426076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.53966156,
"band_gap": 0.0923,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9694967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.056000Z",
"spacegroup": 14
}
]
}