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{
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{
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{
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{
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"structure_string": "Rb1 Pb1 Cl3\n1.0\n5.723076 0.000000 0.000000\n0.000000 5.723076 0.000000\n0.000000 0.000000 5.723076\nRb Pb Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
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{
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{
"id": "mp-1193750",
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"structure_string": "Na2 Mn4 Si6 O18\n1.0\n-0.063866 -0.117920 -6.590131\n1.329600 -7.094045 -0.043516\n-7.487804 -0.166466 0.465988\nNa Mn Si O\n2 4 6 18\ndirect\n0.376624 0.277683 0.583115 Na\n0.623452 0.722226 0.417078 Na\n0.146089 0.586046 0.857901 Mn\n0.853778 0.413511 0.141782 Mn\n0.133554 0.068268 0.841214 Mn\n0.866560 0.931355 0.158158 Mn\n0.346235 0.405221 0.214773 Si\n0.653684 0.594757 0.785083 Si\n0.355078 0.968942 0.211862 Si\n0.645059 0.031021 0.788338 Si\n0.144355 0.736885 0.456260 Si\n0.855686 0.263367 0.543600 Si\n0.110917 0.777377 0.673495 O\n0.888834 0.222443 0.326319 O\n0.940521 0.733091 0.322190 O\n0.059510 0.268129 0.677622 O\n0.567837 0.472621 0.180856 O\n0.432047 0.527503 0.819260 O\n0.573824 0.884221 0.157038 O\n0.426559 0.115960 0.843033 O\n0.155275 0.416040 0.064412 O\n0.844610 0.583945 0.935504 O\n0.163481 0.911454 0.060271 O\n0.836141 0.087896 0.940745 O\n0.272151 0.535550 0.407436 O\n0.727381 0.464497 0.592310 O\n0.296717 0.898904 0.404032 O\n0.703969 0.101128 0.596353 O\n0.357041 0.196221 0.271831 O\n0.643032 0.803739 0.728131 O\n",
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{
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"structure_string": "K2 Rb1 Co1 F6\n1.0\n6.331955 0.000000 0.000000\n3.165978 5.483634 0.000000\n3.165978 1.827878 5.170020\nK Rb Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Co\n0.208742 0.791258 0.208742 F\n0.791258 0.791258 0.208742 F\n0.791258 0.208742 0.791258 F\n0.791258 0.208742 0.208742 F\n0.208742 0.791258 0.791258 F\n0.208742 0.208742 0.791258 F\n",
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{
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"structure_string": "Sr12 Fe8 N16\n1.0\n5.882896 0.000000 0.000000\n0.000000 9.944372 0.000000\n0.000000 0.000000 9.519400\nSr Fe N\n12 8 16\ndirect\n0.614396 0.156850 0.415129 Sr\n0.885604 0.843151 0.415129 Sr\n0.614396 0.343151 0.084871 Sr\n0.885604 0.656849 0.084871 Sr\n0.385604 0.843151 0.584871 Sr\n0.114396 0.156850 0.584871 Sr\n0.385604 0.656849 0.915129 Sr\n0.114396 0.343151 0.915129 Sr\n0.750000 0.500000 0.403158 Sr\n0.750000 0.000000 0.096842 Sr\n0.250000 0.500000 0.596842 Sr\n0.250000 0.000000 0.903158 Sr\n0.750000 0.500000 0.733642 Fe\n0.750000 0.000000 0.766358 Fe\n0.250000 0.500000 0.266358 Fe\n0.250000 0.000000 0.233642 Fe\n0.655052 0.250000 0.750000 Fe\n0.844948 0.750000 0.750000 Fe\n0.344948 0.750000 0.250000 Fe\n0.155052 0.250000 0.250000 Fe\n0.865139 0.357571 0.630174 N\n0.634861 0.642429 0.630174 N\n0.865139 0.142429 0.869826 N\n0.634861 0.857571 0.869826 N\n0.134861 0.642429 0.369826 N\n0.365139 0.357571 0.369826 N\n0.134861 0.857571 0.130174 N\n0.365139 0.142429 0.130174 N\n0.515996 0.411841 0.829140 N\n0.984004 0.588159 0.829140 N\n0.515996 0.088159 0.670860 N\n0.984004 0.911841 0.670860 N\n0.484004 0.588159 0.170860 N\n0.015996 0.411841 0.170860 N\n0.484004 0.911841 0.329140 N\n0.015996 0.088159 0.329140 N\n",
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{
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{
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"id": "mp-532156",
"created_at": "2022-09-04T14:41:18.639364Z",
"structure_string": "Hg56 Sb32 Br48\n1.0\n13.273047 0.000000 0.000000\n0.000000 13.308170 0.000000\n0.000000 0.266184 26.565195\nHg Sb Br\n56 32 48\ndirect\n0.997773 0.996654 0.749486 Hg\n0.000000 0.000000 0.000000 Hg\n0.002227 0.003346 0.250514 Hg\n0.000000 0.500000 0.500000 Hg\n0.043078 0.335496 0.868332 Hg\n0.040802 0.319414 0.361103 Hg\n0.041477 0.179410 0.111720 Hg\n0.041403 0.181579 0.611780 Hg\n0.177855 0.719155 0.772771 Hg\n0.179150 0.728106 0.270354 Hg\n0.168928 0.763699 0.020264 Hg\n0.180550 0.774506 0.521062 Hg\n0.221022 0.463124 0.157621 Hg\n0.226129 0.456076 0.660244 Hg\n0.233908 0.044869 0.918261 Hg\n0.223437 0.040181 0.408519 Hg\n0.278978 0.963124 0.157621 Hg\n0.266092 0.544869 0.918261 Hg\n0.273871 0.956076 0.660244 Hg\n0.276563 0.540181 0.408519 Hg\n0.331072 0.263699 0.020264 Hg\n0.319450 0.274506 0.521062 Hg\n0.322145 0.219155 0.772771 Hg\n0.320850 0.228106 0.270354 Hg\n0.458523 0.679410 0.111720 Hg\n0.458597 0.681579 0.611780 Hg\n0.459198 0.819414 0.361103 Hg\n0.456922 0.835496 0.868332 Hg\n0.500000 0.500000 0.000000 Hg\n0.502227 0.496654 0.749486 Hg\n0.500000 0.000000 0.500000 Hg\n0.497773 0.503346 0.250514 Hg\n0.540802 0.180586 0.638897 Hg\n0.543078 0.164504 0.131668 Hg\n0.541477 0.320590 0.888280 Hg\n0.541403 0.318421 0.388220 Hg\n0.677855 0.780845 0.227229 Hg\n0.679150 0.771894 0.729646 Hg\n0.668928 0.736301 0.979736 Hg\n0.680550 0.725494 0.478938 Hg\n0.733908 0.455131 0.081739 Hg\n0.721022 0.036876 0.842379 Hg\n0.723437 0.459819 0.591481 Hg\n0.726129 0.043924 0.339756 Hg\n0.766092 0.955131 0.081739 Hg\n0.776563 0.959819 0.591481 Hg\n0.778978 0.536876 0.842379 Hg\n0.773871 0.543924 0.339756 Hg\n0.831072 0.236301 0.979736 Hg\n0.819450 0.225494 0.478938 Hg\n0.822145 0.280845 0.227229 Hg\n0.820850 0.271894 0.729646 Hg\n0.958523 0.820590 0.888280 Hg\n0.956922 0.664504 0.131668 Hg\n0.959198 0.680586 0.638897 Hg\n0.958597 0.818421 0.388220 Hg\n0.150138 0.655917 0.174185 Sb\n0.150261 0.646360 0.676152 Sb\n0.152452 0.850657 0.924785 Sb\n0.150594 0.848610 0.424844 Sb\n0.223725 0.225513 0.864543 Sb\n0.226931 0.227406 0.363204 Sb\n0.226549 0.276714 0.111584 Sb\n0.228380 0.271071 0.614365 Sb\n0.273451 0.776714 0.111584 Sb\n0.271620 0.771071 0.614365 Sb\n0.276275 0.725513 0.864543 Sb\n0.273069 0.727406 0.363204 Sb\n0.347548 0.350657 0.924785 Sb\n0.349862 0.155917 0.174185 Sb\n0.349406 0.348610 0.424844 Sb\n0.349739 0.146360 0.676152 Sb\n0.652452 0.649343 0.075215 Sb\n0.650138 0.844083 0.825815 Sb\n0.650594 0.651390 0.575156 Sb\n0.650261 0.853640 0.323848 Sb\n0.723725 0.274487 0.135457 Sb\n0.726931 0.272594 0.636796 Sb\n0.726549 0.223286 0.888416 Sb\n0.728380 0.228929 0.385635 Sb\n0.773451 0.723286 0.888416 Sb\n0.771620 0.728929 0.385635 Sb\n0.776275 0.774487 0.135457 Sb\n0.773069 0.772594 0.636796 Sb\n0.847548 0.149343 0.075215 Sb\n0.849406 0.151390 0.575156 Sb\n0.849862 0.344083 0.825815 Sb\n0.849739 0.353640 0.323848 Sb\n0.046988 0.961823 0.147495 Br\n0.044980 0.959118 0.644513 Br\n0.057563 0.545160 0.877987 Br\n0.045569 0.541223 0.395834 Br\n0.040851 0.276983 0.972483 Br\n0.041117 0.290812 0.476771 Br\n0.042337 0.212130 0.227760 Br\n0.039016 0.206856 0.726157 Br\n0.210485 0.956175 0.271242 Br\n0.226122 0.553878 0.022696 Br\n0.205445 0.950367 0.768923 Br\n0.208336 0.545471 0.519943 Br\n0.273878 0.053878 0.022696 Br\n0.291664 0.045471 0.519943 Br\n0.294555 0.450367 0.768923 Br\n0.289515 0.456175 0.271242 Br\n0.459149 0.776983 0.972483 Br\n0.457663 0.712130 0.227760 Br\n0.458883 0.790812 0.476771 Br\n0.460984 0.706856 0.726157 Br\n0.442437 0.045160 0.877987 Br\n0.454431 0.041223 0.395834 Br\n0.453012 0.461823 0.147495 Br\n0.455020 0.459118 0.644513 Br\n0.546988 0.538177 0.852505 Br\n0.544980 0.540882 0.355487 Br\n0.557563 0.954840 0.122013 Br\n0.545569 0.958777 0.604166 Br\n0.540851 0.223017 0.027517 Br\n0.542337 0.287870 0.772240 Br\n0.541117 0.209188 0.523229 Br\n0.539016 0.293144 0.273843 Br\n0.705445 0.549633 0.231077 Br\n0.710485 0.543825 0.728758 Br\n0.726122 0.946122 0.977304 Br\n0.708336 0.954529 0.480057 Br\n0.794555 0.049633 0.231077 Br\n0.773878 0.446122 0.977304 Br\n0.789515 0.043825 0.728758 Br\n0.791664 0.454529 0.480057 Br\n0.959149 0.723017 0.027517 Br\n0.960984 0.793144 0.273843 Br\n0.957663 0.787870 0.772240 Br\n0.958883 0.709188 0.523229 Br\n0.942437 0.454840 0.122013 Br\n0.953012 0.038177 0.852505 Br\n0.954431 0.458777 0.604166 Br\n0.955020 0.040882 0.355487 Br\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Hg",
"Sb",
"Br"
],
"chemical_system": "Br-Hg-Sb",
"density": 6.711108882433841,
"density_atomic": 0.02898257230526956,
"volume": 4692.475138767193,
"volume_molar": 20.77848955768865,
"formula_full": "Hg56 Sb32 Br48",
"formula_reduced": "Hg7(Sb2Br3)2",
"formula_anonymous": "A4B6C7",
"energy": -295.75744262,
"energy_per_atom": -2.1746870780882355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.98144262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0257597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.724000Z",
"spacegroup": 14
},
{
"id": "mp-1176885",
"created_at": "2022-09-04T14:41:18.642573Z",
"structure_string": "Li7 Fe6 Si6 O24\n1.0\n8.625466 0.000000 0.000000\n-2.512663 8.299926 0.000000\n-2.732239 -3.638797 7.500960\nLi Fe Si O\n7 6 6 24\ndirect\n0.152346 0.864932 0.720928 Li\n0.217926 0.438902 0.600566 Li\n0.369773 0.530977 0.933548 Li\n0.445641 0.623154 0.239139 Li\n0.727280 0.133415 0.893600 Li\n0.606723 0.214845 0.435274 Li\n0.853956 0.717740 0.144669 Li\n0.549172 0.810478 0.937167 Fe\n0.772147 0.950061 0.536123 Fe\n0.949165 0.536253 0.775214 Fe\n0.053355 0.455224 0.237487 Fe\n0.234048 0.054893 0.448984 Fe\n0.463964 0.232907 0.055225 Fe\n0.093141 0.277126 0.878066 Si\n0.383684 0.792333 0.560220 Si\n0.288551 0.872119 0.096740 Si\n0.566574 0.387190 0.794013 Si\n0.795100 0.565031 0.393089 Si\n0.879914 0.109055 0.289500 Si\n0.072035 0.734201 0.001811 O\n0.102848 0.410731 0.775985 O\n0.264226 0.909788 0.566839 O\n0.306960 0.351896 0.020487 O\n0.978158 0.314761 0.991630 O\n0.984441 0.978655 0.310091 O\n0.351686 0.020490 0.299898 O\n0.361260 0.696118 0.690746 O\n0.295985 0.631811 0.356226 O\n0.361275 0.297227 0.629498 O\n0.596402 0.927364 0.627702 O\n0.609804 0.588528 0.930879 O\n0.411581 0.759283 0.090810 O\n0.574365 0.263203 0.904956 O\n0.322440 0.987895 0.979902 O\n0.708041 0.381838 0.704764 O\n0.705882 0.708415 0.384840 O\n0.746727 0.046354 0.081854 O\n0.629240 0.363716 0.302276 O\n0.934833 0.624732 0.599477 O\n0.769087 0.097135 0.412573 O\n0.904124 0.571515 0.269215 O\n0.003255 0.066926 0.735962 O\n0.033113 0.313329 0.363380 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.8948328985499345,
"density_atomic": 0.08007460741613398,
"volume": 536.9991984667048,
"volume_molar": 7.5206622352876105,
"formula_full": "Li7 Fe6 Si6 O24",
"formula_reduced": "Li7Fe6(SiO4)6",
"formula_anonymous": "A6B6C7D24",
"energy": -323.85123634,
"energy_per_atom": -7.5314241009302325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.82723634,
"band_gap": 1.9923,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.030249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.664000Z",
"spacegroup": 1
}
]
}