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{
"id": "mp-1103379",
"created_at": "2022-09-04T14:44:49.858610Z",
"structure_string": "Cs4 Sn2 Se6\n1.0\n3.837966 7.613313 0.000000\n-3.837966 7.613313 0.000000\n0.000000 6.361949 8.878215\nCs Sn Se\n4 2 6\ndirect\n0.311065 0.311065 0.317839 Cs\n0.688935 0.688935 0.682161 Cs\n0.086164 0.086164 0.130374 Cs\n0.913836 0.913836 0.869626 Cs\n0.379259 0.379259 0.686557 Sn\n0.620741 0.620741 0.313443 Sn\n0.387520 0.387520 0.908760 Se\n0.612480 0.612480 0.091240 Se\n0.199851 0.199851 0.725956 Se\n0.800149 0.800149 0.274044 Se\n0.754380 0.245620 0.500000 Se\n0.245620 0.754380 0.500000 Se\n",
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{
"id": "mp-676861",
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"structure_string": "Al1 Sb1 O4\n1.0\n3.171304 -3.236237 0.000000\n3.171304 3.236237 0.000000\n0.000000 0.000000 3.055526\nAl Sb O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Sb\n0.688538 0.688538 0.000000 O\n0.797858 0.202142 0.500000 O\n0.202142 0.797858 0.500000 O\n0.311462 0.311462 0.000000 O\n",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:36:44.353000Z",
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{
"id": "mp-1206660",
"created_at": "2022-09-04T14:45:01.114576Z",
"structure_string": "Rb3 La1 Br6\n1.0\n0.000000 6.208362 6.208362\n6.208362 0.000000 6.208362\n6.208362 6.208362 0.000000\nRb La Br\n3 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 La\n0.764344 0.235656 0.235656 Br\n0.235656 0.764344 0.764344 Br\n0.235656 0.764344 0.235656 Br\n0.764344 0.235656 0.764344 Br\n0.235656 0.235656 0.764344 Br\n0.764344 0.764344 0.235656 Br\n",
"nsites": 10,
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"elements": [
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"density": 3.0350332416417585,
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"volume": 478.5872139866298,
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"formula_full": "Rb3 La1 Br6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "mp-1078366",
"created_at": "2022-09-04T14:45:11.723293Z",
"structure_string": "Bi4 S4 O2\n1.0\n3.978733 0.000000 0.000000\n0.000000 3.978733 0.000000\n0.000000 0.000000 14.232676\nBi S O\n4 4 2\ndirect\n0.000000 0.500000 0.866318 Bi\n0.500000 0.000000 0.133682 Bi\n0.500000 0.000000 0.589510 Bi\n0.000000 0.500000 0.410490 Bi\n0.500000 0.000000 0.894267 S\n0.000000 0.500000 0.105733 S\n0.000000 0.500000 0.687915 S\n0.500000 0.000000 0.312085 S\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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"density": 7.3419417600498535,
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"formula_full": "Bi4 S4 O2",
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{
"id": "mp-28761",
"created_at": "2022-09-04T14:45:06.676620Z",
"structure_string": "Sr14 Mn8 O30\n1.0\n9.783564 0.000000 0.000000\n0.000000 6.891875 0.000000\n0.000000 0.314593 10.567299\nSr Mn O\n14 8 30\ndirect\n0.504069 0.819781 0.332022 Sr\n0.004069 0.180219 0.167978 Sr\n0.495931 0.180219 0.667978 Sr\n0.995931 0.819781 0.832022 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.649341 0.648503 0.695325 Sr\n0.149341 0.351497 0.804675 Sr\n0.350659 0.351497 0.304675 Sr\n0.850659 0.648503 0.195325 Sr\n0.685772 0.001356 0.964637 Sr\n0.185772 0.998644 0.535363 Sr\n0.314228 0.998644 0.035363 Sr\n0.814228 0.001356 0.464637 Sr\n0.668815 0.219718 0.219573 Mn\n0.168815 0.780282 0.280427 Mn\n0.331185 0.780282 0.780427 Mn\n0.831185 0.219718 0.719573 Mn\n0.667289 0.423348 0.425672 Mn\n0.167289 0.576652 0.074328 Mn\n0.332711 0.576652 0.574328 Mn\n0.832711 0.423348 0.925672 Mn\n0.746211 0.971712 0.210481 O\n0.246211 0.028288 0.289519 O\n0.253789 0.028288 0.789519 O\n0.753789 0.971712 0.710481 O\n0.518699 0.161988 0.120010 O\n0.018699 0.838012 0.379990 O\n0.481301 0.838012 0.879990 O\n0.981301 0.161988 0.620010 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.718853 0.313218 0.584523 O\n0.218853 0.686782 0.915477 O\n0.281147 0.686782 0.415477 O\n0.781147 0.313218 0.084523 O\n0.582597 0.160786 0.382203 O\n0.082597 0.839214 0.117797 O\n0.417403 0.839214 0.617797 O\n0.917403 0.160786 0.882203 O\n0.746360 0.663145 0.453978 O\n0.246360 0.336855 0.046022 O\n0.253640 0.336855 0.546022 O\n0.753640 0.663145 0.953978 O\n0.898457 0.492595 0.753222 O\n0.398457 0.507405 0.746778 O\n0.101543 0.507405 0.246778 O\n0.601543 0.492595 0.253222 O\n0.825634 0.320768 0.338292 O\n0.325634 0.679232 0.161708 O\n0.174366 0.679232 0.661708 O\n0.674366 0.320768 0.838292 O\n",
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"formula_full": "Sr14 Mn8 O30",
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"spacegroup": 14
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{
"id": "mp-760107",
"created_at": "2022-09-04T14:44:49.831092Z",
"structure_string": "V28 O24 F36\n1.0\n9.952384 0.000000 0.000000\n0.000000 17.966044 2.548162\n0.000000 0.000000 5.096324\nV O F\n28 24 36\ndirect\n0.148585 0.071611 0.686868 V\n0.148117 0.929135 0.257194 V\n0.146684 0.347803 0.563116 V\n0.142186 0.653642 0.381136 V\n0.144654 0.491791 0.046155 V\n0.149736 0.210321 0.186449 V\n0.148420 0.791164 0.894215 V\n0.350264 0.789679 0.396770 V\n0.351580 0.208836 0.685379 V\n0.355346 0.508209 0.537947 V\n0.357814 0.346358 0.034777 V\n0.353316 0.652197 0.910918 V\n0.351415 0.928389 0.758479 V\n0.351883 0.070865 0.186329 V\n0.648117 0.070865 0.686329 V\n0.648585 0.928389 0.258479 V\n0.642186 0.346358 0.534777 V\n0.646684 0.652197 0.410918 V\n0.644654 0.508209 0.037947 V\n0.649736 0.789679 0.896770 V\n0.648420 0.208836 0.185379 V\n0.851580 0.791164 0.394215 V\n0.850264 0.210321 0.686449 V\n0.855346 0.491791 0.546155 V\n0.857814 0.653642 0.881136 V\n0.853316 0.347803 0.063116 V\n0.851415 0.071611 0.186868 V\n0.851883 0.929135 0.757194 V\n0.236180 0.428309 0.792220 O\n0.230541 0.142316 0.943442 O\n0.230373 0.856522 0.584383 O\n0.230569 0.282449 0.863715 O\n0.231785 0.712121 0.650464 O\n0.250000 0.000000 0.469530 O\n0.250000 0.000000 0.968042 O\n0.268215 0.287879 0.362586 O\n0.269431 0.717551 0.146165 O\n0.269459 0.857684 0.085757 O\n0.269627 0.143478 0.440904 O\n0.263820 0.571691 0.220529 O\n0.736180 0.571691 0.720529 O\n0.730541 0.857684 0.585757 O\n0.730373 0.143478 0.940904 O\n0.730569 0.717551 0.646165 O\n0.731785 0.287879 0.862586 O\n0.750000 0.000000 0.468042 O\n0.750000 0.000000 0.969530 O\n0.769431 0.282449 0.363715 O\n0.768215 0.712121 0.150464 O\n0.769459 0.142316 0.443442 O\n0.769627 0.856522 0.084383 O\n0.763820 0.428309 0.292220 O\n0.001609 0.001970 0.148489 F\n0.998391 0.001970 0.648489 F\n0.025534 0.126084 0.344110 F\n0.027006 0.878540 0.962221 F\n0.030168 0.256631 0.508069 F\n0.034628 0.752457 0.253350 F\n0.046608 0.384825 0.197886 F\n0.033018 0.628902 0.063979 F\n0.035648 0.504167 0.379855 F\n0.215331 0.569571 0.727795 F\n0.284669 0.430429 0.297365 F\n0.464352 0.495833 0.884023 F\n0.466982 0.371098 0.692880 F\n0.453392 0.615175 0.582711 F\n0.465372 0.247543 0.005807 F\n0.469832 0.743369 0.764699 F\n0.472994 0.121460 0.840759 F\n0.474466 0.873916 0.470193 F\n0.498391 0.998030 0.150459 F\n0.501609 0.998030 0.650459 F\n0.525534 0.873916 0.970193 F\n0.527006 0.121460 0.340759 F\n0.530168 0.743369 0.264699 F\n0.534628 0.247543 0.505807 F\n0.546608 0.615175 0.082711 F\n0.533018 0.371098 0.192880 F\n0.535648 0.495833 0.384023 F\n0.715331 0.430429 0.797365 F\n0.784669 0.569571 0.227795 F\n0.964352 0.504167 0.879855 F\n0.966982 0.628902 0.563979 F\n0.953392 0.384825 0.697886 F\n0.969832 0.256631 0.008069 F\n0.965372 0.752457 0.753350 F\n0.972994 0.878540 0.462221 F\n0.974466 0.126084 0.844110 F\n",
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{
"id": "mp-1193099",
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"structure_string": "Ba4 Y8 Se16\n1.0\n4.210408 0.000000 0.000000\n0.000000 12.904603 0.000000\n0.000000 0.000000 15.207595\nBa Y Se\n4 8 16\ndirect\n0.250000 0.240947 0.335533 Ba\n0.250000 0.740947 0.164467 Ba\n0.750000 0.759053 0.664467 Ba\n0.750000 0.259053 0.835533 Ba\n0.250000 0.079039 0.599569 Y\n0.250000 0.579039 0.900431 Y\n0.750000 0.920961 0.400431 Y\n0.750000 0.420961 0.099569 Y\n0.250000 0.564344 0.391387 Y\n0.250000 0.064344 0.108613 Y\n0.750000 0.435656 0.608613 Y\n0.750000 0.935656 0.891387 Y\n0.250000 0.084844 0.923064 Se\n0.250000 0.584844 0.576936 Se\n0.750000 0.915156 0.076936 Se\n0.750000 0.415156 0.423064 Se\n0.250000 0.293767 0.663731 Se\n0.250000 0.793767 0.836269 Se\n0.750000 0.706233 0.336269 Se\n0.750000 0.206233 0.163731 Se\n0.250000 0.374042 0.975238 Se\n0.250000 0.874042 0.524762 Se\n0.750000 0.625958 0.024762 Se\n0.750000 0.125958 0.475238 Se\n0.250000 0.475767 0.216592 Se\n0.250000 0.975767 0.283408 Se\n0.750000 0.524233 0.783408 Se\n0.750000 0.024233 0.716592 Se\n",
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{
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{
"id": "mp-1212308",
"created_at": "2022-09-04T14:44:50.082889Z",
"structure_string": "Ho16 Mg4 Ni4\n1.0\n0.000000 6.769841 6.769841\n6.769841 0.000000 6.769841\n6.769841 6.769841 0.000000\nHo Mg Ni\n16 4 4\ndirect\n0.347171 0.347171 0.347171 Ho\n0.347171 0.347171 0.958487 Ho\n0.347171 0.958487 0.347171 Ho\n0.958487 0.347171 0.347171 Ho\n0.812822 0.187178 0.187178 Ho\n0.187178 0.812822 0.812822 Ho\n0.187178 0.812822 0.187178 Ho\n0.812822 0.187178 0.812822 Ho\n0.187178 0.187178 0.812822 Ho\n0.812822 0.812822 0.187178 Ho\n0.935620 0.564381 0.564380 Ho\n0.564380 0.935620 0.935619 Ho\n0.564381 0.935620 0.564380 Ho\n0.935620 0.564381 0.935619 Ho\n0.564380 0.564381 0.935619 Ho\n0.935620 0.935620 0.564380 Ho\n0.580264 0.580264 0.580264 Mg\n0.580264 0.580264 0.259208 Mg\n0.580264 0.259208 0.580264 Mg\n0.259208 0.580264 0.580264 Mg\n0.142292 0.142292 0.142292 Ni\n0.142292 0.142292 0.573123 Ni\n0.142292 0.573123 0.142292 Ni\n0.573123 0.142292 0.142292 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"Ni"
],
"chemical_system": "Ho-Mg-Ni",
"density": 7.950027273762907,
"density_atomic": 0.03867638189281663,
"volume": 620.5337424403062,
"volume_molar": 15.570589763771292,
"formula_full": "Ho16 Mg4 Ni4",
"formula_reduced": "Ho4MgNi",
"formula_anonymous": "ABC4",
"energy": -107.75933094,
"energy_per_atom": -4.4899721225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.75933094,
"band_gap": 0.0363999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.627000Z",
"spacegroup": 216
}
]
}