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{
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{
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{
"id": "mp-1196088",
"created_at": "2022-09-04T14:47:07.391254Z",
"structure_string": "Cs12 Co4 I16 N4 O12\n1.0\n10.311360 0.000000 0.000000\n0.000000 11.838155 0.000000\n0.000000 0.000000 14.480810\nCs Co I N O\n12 4 16 4 12\ndirect\n0.077344 0.250000 0.551376 Cs\n0.577344 0.250000 0.948624 Cs\n0.922656 0.750000 0.448624 Cs\n0.422656 0.750000 0.051376 Cs\n0.401584 0.988204 0.319391 Cs\n0.901584 0.511796 0.180609 Cs\n0.598416 0.488204 0.680609 Cs\n0.098416 0.011796 0.819391 Cs\n0.598416 0.011796 0.680609 Cs\n0.098416 0.488204 0.819391 Cs\n0.401584 0.511796 0.319391 Cs\n0.901584 0.988204 0.180609 Cs\n0.676007 0.250000 0.401704 Co\n0.176007 0.250000 0.098296 Co\n0.323993 0.750000 0.598296 Co\n0.823993 0.750000 0.901704 Co\n0.800042 0.062055 0.443018 I\n0.300042 0.437945 0.056982 I\n0.199958 0.562055 0.556982 I\n0.699958 0.937945 0.943018 I\n0.199958 0.937945 0.556982 I\n0.699958 0.562055 0.943018 I\n0.800042 0.437945 0.443018 I\n0.300042 0.062055 0.056982 I\n0.460113 0.250000 0.501185 I\n0.960113 0.250000 0.998815 I\n0.539887 0.750000 0.498815 I\n0.039887 0.750000 0.001185 I\n0.626830 0.250000 0.223538 I\n0.126830 0.250000 0.276462 I\n0.373170 0.750000 0.776462 I\n0.873170 0.750000 0.723538 I\n0.174476 0.750000 0.272670 N\n0.674476 0.750000 0.227330 N\n0.825524 0.250000 0.727330 N\n0.325524 0.250000 0.772670 N\n0.292471 0.750000 0.246918 O\n0.792471 0.750000 0.253082 O\n0.707529 0.250000 0.753082 O\n0.207529 0.250000 0.746918 O\n0.116141 0.656735 0.286431 O\n0.616141 0.843265 0.213569 O\n0.883859 0.156735 0.713569 O\n0.383859 0.343265 0.786431 O\n0.883859 0.343265 0.713569 O\n0.383859 0.156735 0.786431 O\n0.116141 0.843265 0.286431 O\n0.616141 0.656735 0.213569 O\n",
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{
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"created_at": "2022-09-04T14:47:07.395896Z",
"structure_string": "La6 Nb1 Ga11 O28\n1.0\n4.154637 8.863949 0.000000\n-4.154637 8.863949 0.000000\n0.000000 6.045844 8.402274\nLa Nb Ga O\n6 1 11 28\ndirect\n0.580390 0.001012 0.209231 La\n0.570746 0.998992 0.715229 La\n0.429575 0.570425 0.500000 La\n0.419373 0.580627 0.000000 La\n0.998988 0.419610 0.790769 La\n0.001008 0.429254 0.284771 La\n0.999885 0.000115 0.500000 Nb\n0.240430 0.999858 0.634628 Ga\n0.240471 0.000147 0.124924 Ga\n0.758988 0.239987 0.245025 Ga\n0.760013 0.241012 0.754975 Ga\n0.000142 0.759570 0.365372 Ga\n0.999853 0.759529 0.875076 Ga\n0.333242 0.331149 0.402652 Ga\n0.333399 0.335480 0.899843 Ga\n0.668851 0.666758 0.597348 Ga\n0.664520 0.666601 0.100157 Ga\n0.000138 0.999862 0.000000 Ga\n0.855245 0.690863 0.575671 O\n0.852725 0.687799 0.078923 O\n0.458874 0.853441 0.692988 O\n0.454424 0.854531 0.194339 O\n0.688491 0.459197 0.775267 O\n0.690061 0.454239 0.276743 O\n0.146559 0.541126 0.307012 O\n0.145469 0.545576 0.805661 O\n0.309137 0.144755 0.424329 O\n0.312201 0.147275 0.921077 O\n0.540803 0.311509 0.224733 O\n0.545761 0.309939 0.723257 O\n0.335450 0.332832 0.576212 O\n0.331242 0.333832 0.077512 O\n0.667168 0.664550 0.423788 O\n0.666168 0.668758 0.922488 O\n0.854508 0.925846 0.230078 O\n0.857305 0.921830 0.728156 O\n0.220802 0.857423 0.578679 O\n0.219724 0.854337 0.083195 O\n0.921459 0.221086 0.546299 O\n0.926346 0.219449 0.047632 O\n0.142577 0.779198 0.421321 O\n0.145663 0.780276 0.916805 O\n0.074154 0.145492 0.769922 O\n0.078170 0.142695 0.271844 O\n0.778914 0.078541 0.453701 O\n0.780551 0.073654 0.952368 O\n",
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{
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{
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{
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{
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{
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"id": "mp-1211684",
"created_at": "2022-09-04T14:47:07.426820Z",
"structure_string": "La4 B20 H4 O40\n1.0\n10.499230 0.000000 0.000000\n0.000000 6.584308 0.000000\n0.000000 4.476929 10.239348\nLa B H O\n4 20 4 40\ndirect\n0.357619 0.771869 0.369197 La\n0.642381 0.228131 0.630803 La\n0.857619 0.228131 0.130803 La\n0.142381 0.771869 0.869197 La\n0.821985 0.436025 0.338479 B\n0.178015 0.563975 0.661521 B\n0.321985 0.563975 0.161521 B\n0.678015 0.436025 0.838479 B\n0.870733 0.739136 0.105632 B\n0.129267 0.260864 0.894368 B\n0.370733 0.260864 0.394368 B\n0.629267 0.739136 0.605632 B\n0.264015 0.998256 0.077469 B\n0.735985 0.001744 0.922531 B\n0.764015 0.001744 0.422531 B\n0.235985 0.998256 0.577469 B\n0.505380 0.314300 0.198668 B\n0.494620 0.685700 0.801332 B\n0.005380 0.685700 0.301332 B\n0.994620 0.314300 0.698668 B\n0.659935 0.691766 0.387429 B\n0.340065 0.308234 0.612571 B\n0.159935 0.308234 0.112571 B\n0.840065 0.691766 0.887429 B\n0.598762 0.740476 0.199594 H\n0.401238 0.259524 0.800406 H\n0.098762 0.259524 0.300406 H\n0.901238 0.740476 0.699594 H\n0.787936 0.943125 0.044581 O\n0.212064 0.056875 0.955419 O\n0.287936 0.056875 0.455419 O\n0.712064 0.943125 0.544581 O\n0.606516 0.237242 0.148573 O\n0.393484 0.762758 0.851427 O\n0.106516 0.762758 0.351427 O\n0.893484 0.237242 0.648573 O\n0.567273 0.749030 0.279142 O\n0.432727 0.250970 0.720858 O\n0.067273 0.250970 0.220858 O\n0.932727 0.749030 0.779142 O\n0.799497 0.551517 0.196453 O\n0.200503 0.448483 0.803547 O\n0.299497 0.448483 0.303547 O\n0.700503 0.551517 0.696453 O\n0.971001 0.815847 0.172983 O\n0.028999 0.184153 0.827017 O\n0.471001 0.184153 0.327017 O\n0.528999 0.815847 0.672983 O\n0.946082 0.493798 0.376408 O\n0.053918 0.506202 0.623592 O\n0.446082 0.506202 0.123592 O\n0.553918 0.493798 0.876408 O\n0.757717 0.868148 0.354635 O\n0.242283 0.131852 0.645365 O\n0.257717 0.131852 0.145365 O\n0.742283 0.868148 0.854635 O\n0.920473 0.677486 0.000577 O\n0.079527 0.322514 0.999423 O\n0.420473 0.322514 0.499423 O\n0.579527 0.677486 0.500577 O\n0.718450 0.473135 0.416219 O\n0.281550 0.526865 0.583781 O\n0.218450 0.526865 0.083781 O\n0.781550 0.473135 0.916219 O\n0.326875 0.802410 0.140529 O\n0.673125 0.197590 0.859471 O\n0.826875 0.197590 0.359471 O\n0.173125 0.802410 0.640529 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"La",
"B",
"H",
"O"
],
"chemical_system": "B-H-La-O",
"density": 3.3214394609517233,
"density_atomic": 0.09606584818763556,
"volume": 707.8478073412997,
"volume_molar": 6.2687634300980415,
"formula_full": "La4 B20 H4 O40",
"formula_reduced": "LaB5HO10",
"formula_anonymous": "ABC5D10",
"energy": -554.11034353,
"energy_per_atom": -8.1486815225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.63034353,
"band_gap": 0.1492,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.065000Z",
"spacegroup": 14
}
]
}