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{
"id": "mp-556018",
"created_at": "2022-09-04T14:43:16.867962Z",
"structure_string": "Li4 B4 H60 C20 N4 O12\n1.0\n9.982847 0.000000 0.000000\n0.000000 9.499996 0.000000\n0.000000 3.254570 10.045535\nLi B H C N O\n4 4 60 20 4 12\ndirect\n0.678975 0.143897 0.817266 Li\n0.178975 0.356103 0.182734 Li\n0.321025 0.856103 0.182734 Li\n0.821025 0.643897 0.817266 Li\n0.334045 0.596054 0.215653 B\n0.834045 0.903946 0.784347 B\n0.165955 0.096054 0.215653 B\n0.665955 0.403946 0.784347 B\n0.582606 0.772067 0.334312 H\n0.917394 0.272067 0.334312 H\n0.417394 0.227933 0.665688 H\n0.397136 0.664662 0.281389 H\n0.710268 0.525609 0.507950 H\n0.638140 0.003458 0.601792 H\n0.903753 0.904185 0.880398 H\n0.994370 0.104004 0.597854 H\n0.847940 0.449315 0.336496 H\n0.188718 0.934635 0.827682 H\n0.811282 0.065365 0.172318 H\n0.018817 0.643308 0.034273 H\n0.142404 0.028663 0.948373 H\n0.138140 0.496542 0.398208 H\n0.904811 0.266141 0.600897 H\n0.982972 0.151441 0.748226 H\n0.096247 0.095815 0.119602 H\n0.701037 0.184792 0.520329 H\n0.404457 0.838311 0.837082 H\n0.904457 0.661689 0.162918 H\n0.897136 0.835338 0.718611 H\n0.771753 0.336508 0.823901 H\n0.602864 0.335338 0.718611 H\n0.152060 0.550685 0.663504 H\n0.482972 0.348559 0.251774 H\n0.005630 0.895996 0.402146 H\n0.595189 0.766141 0.600897 H\n0.403753 0.595815 0.119602 H\n0.652060 0.949315 0.336496 H\n0.095543 0.338311 0.837082 H\n0.289732 0.474391 0.492050 H\n0.596247 0.404185 0.880398 H\n0.082606 0.727933 0.665688 H\n0.789732 0.025609 0.507950 H\n0.298963 0.815208 0.479671 H\n0.595543 0.161689 0.162918 H\n0.518817 0.856692 0.965727 H\n0.861860 0.503458 0.601792 H\n0.857596 0.971337 0.051627 H\n0.210268 0.974391 0.492050 H\n0.357596 0.528663 0.948373 H\n0.228247 0.663492 0.176099 H\n0.102864 0.164662 0.281389 H\n0.095189 0.733859 0.399103 H\n0.517028 0.651441 0.748226 H\n0.728247 0.836508 0.823901 H\n0.494370 0.395996 0.402146 H\n0.201037 0.315208 0.479671 H\n0.271753 0.163492 0.176099 H\n0.505630 0.604004 0.597854 H\n0.481183 0.143308 0.034273 H\n0.347940 0.050685 0.663504 H\n0.404811 0.233859 0.399103 H\n0.642404 0.471337 0.051627 H\n0.361860 0.996542 0.398208 H\n0.017028 0.848559 0.251774 H\n0.311282 0.434635 0.827682 H\n0.798963 0.684792 0.520329 H\n0.981183 0.356692 0.965727 H\n0.688718 0.565365 0.172318 H\n0.120822 0.620021 0.725619 C\n0.062159 0.408181 0.897552 C\n0.427134 0.349392 0.341071 C\n0.270188 0.929822 0.424040 C\n0.879178 0.379979 0.274381 C\n0.229812 0.429822 0.424040 C\n0.770188 0.570178 0.575960 C\n0.562159 0.091819 0.102448 C\n0.729812 0.070178 0.575960 C\n0.620822 0.879979 0.274381 C\n0.937841 0.591819 0.102448 C\n0.072866 0.849392 0.341071 C\n0.277429 0.506120 0.886628 C\n0.722571 0.493880 0.113372 C\n0.222571 0.006120 0.886628 C\n0.572866 0.650608 0.658929 C\n0.927134 0.150608 0.658929 C\n0.379178 0.120021 0.725619 C\n0.777429 0.993880 0.113372 C\n0.437841 0.908181 0.897552 C\n0.804188 0.064281 0.696713 N\n0.695812 0.564281 0.696713 N\n0.304188 0.435719 0.303287 N\n0.195812 0.935719 0.303287 N\n0.014279 0.546617 0.811702 O\n0.768935 0.355840 0.199035 O\n0.172300 0.432490 0.974615 O\n0.985721 0.453383 0.188298 O\n0.327700 0.932490 0.974615 O\n0.485721 0.046617 0.811702 O\n0.827700 0.567510 0.025385 O\n0.268935 0.144160 0.800965 O\n0.231065 0.644160 0.800965 O\n0.672300 0.067510 0.025385 O\n0.731065 0.855840 0.199035 O\n0.514279 0.953383 0.188298 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Li",
"B",
"H",
"C",
"N",
"O"
],
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"density": 1.0801704680993853,
"density_atomic": 0.10916475155110966,
"volume": 952.6884687802217,
"volume_molar": 5.516561595599384,
"formula_full": "Li4 B4 H60 C20 N4 O12",
"formula_reduced": "LiBH15C5NO3",
"formula_anonymous": "ABCD3E5F15",
"energy": -561.67076289,
"energy_per_atom": -5.400680412403846,
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"band_gap": 4.047000000000001,
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"updated_at": "2021-11-28T01:36:13.090000Z",
"spacegroup": 14
},
{
"id": "mp-1113971",
"created_at": "2022-09-04T14:43:16.235836Z",
"structure_string": "Rb2 Li1 Tm1 Cl6\n1.0\n0.000000 5.205000 5.205000\n5.205000 0.000000 5.205000\n5.205000 5.205000 0.000000\nRb Li Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tm\n0.750280 0.249720 0.249720 Cl\n0.249720 0.249720 0.750280 Cl\n0.249720 0.750280 0.750280 Cl\n0.249720 0.750280 0.249720 Cl\n0.750280 0.249720 0.750280 Cl\n0.750280 0.750280 0.249720 Cl\n",
"nsites": 10,
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"elements": [
"Rb",
"Li",
"Tm",
"Cl"
],
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"density": 3.294422940126731,
"density_atomic": 0.03545747479074818,
"volume": 282.02798025,
"volume_molar": 16.98412195324,
"formula_full": "Rb2 Li1 Tm1 Cl6",
"formula_reduced": "Rb2LiTmCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.11295939,
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"updated_at": "2021-11-28T01:36:02.284000Z",
"spacegroup": 225
},
{
"id": "mp-1200720",
"created_at": "2022-09-04T14:43:22.122007Z",
"structure_string": "Cs8 In8 Se16\n1.0\n5.963822 5.964778 0.000000\n-5.963822 5.964778 0.000000\n0.000000 2.978058 17.020923\nCs In Se\n8 8 16\ndirect\n0.650695 0.276176 0.395605 Cs\n0.723824 0.349305 0.104395 Cs\n0.349305 0.723824 0.604395 Cs\n0.276176 0.650695 0.895605 Cs\n0.277169 0.152007 0.891689 Cs\n0.847993 0.722831 0.608311 Cs\n0.722831 0.847993 0.108311 Cs\n0.152007 0.277169 0.391689 Cs\n0.584961 0.208688 0.666415 In\n0.791312 0.415039 0.833585 In\n0.415039 0.791312 0.333585 In\n0.208688 0.584961 0.166415 In\n0.081915 0.208253 0.666917 In\n0.791747 0.918085 0.833083 In\n0.918085 0.791747 0.333083 In\n0.208253 0.081915 0.166917 In\n0.551463 0.448537 0.750000 Se\n0.448537 0.551463 0.250000 Se\n0.551348 0.926793 0.749997 Se\n0.073207 0.448652 0.750003 Se\n0.448652 0.073207 0.250003 Se\n0.926793 0.551348 0.249997 Se\n0.073593 0.926407 0.750000 Se\n0.926407 0.073593 0.250000 Se\n0.356531 0.232308 0.573447 Se\n0.767692 0.643469 0.926553 Se\n0.643469 0.767692 0.426553 Se\n0.232308 0.356531 0.073447 Se\n0.857335 0.232049 0.572340 Se\n0.767951 0.142665 0.927660 Se\n0.142665 0.767951 0.427660 Se\n0.232049 0.857335 0.072340 Se\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.44991273419248,
"density_atomic": 0.02642517781442279,
"volume": 1210.9663073878914,
"volume_molar": 22.789404870960347,
"formula_full": "Cs8 In8 Se16",
"formula_reduced": "CsInSe2",
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"energy": -122.67491033,
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"updated_at": "2021-11-28T01:36:10.259000Z",
"spacegroup": 15
},
{
"id": "mp-556884",
"created_at": "2022-09-04T14:43:24.557613Z",
"structure_string": "Ca12 Si24 N24 O24\n1.0\n13.772312 0.000000 0.000000\n0.000000 7.385489 0.000000\n0.000000 2.179756 10.348385\nCa Si N O\n12 24 24 24\ndirect\n0.869964 0.745224 0.642724 Ca\n0.369964 0.254776 0.357276 Ca\n0.936481 0.918127 0.948363 Ca\n0.424852 0.411670 0.701527 Ca\n0.878686 0.411557 0.951039 Ca\n0.436481 0.081873 0.051637 Ca\n0.867071 0.080904 0.304617 Ca\n0.924852 0.588330 0.298473 Ca\n0.933057 0.256728 0.615410 Ca\n0.378686 0.588443 0.048961 Ca\n0.433057 0.743272 0.384590 Ca\n0.367071 0.919096 0.695383 Ca\n0.097047 0.623519 0.080119 Si\n0.100040 0.618101 0.583026 Si\n0.706094 0.048450 0.560553 Si\n0.594898 0.710901 0.699480 Si\n0.597699 0.047684 0.307962 Si\n0.204032 0.620203 0.329690 Si\n0.710694 0.046566 0.055586 Si\n0.704032 0.379797 0.670310 Si\n0.103937 0.287544 0.803065 Si\n0.592872 0.047365 0.808265 Si\n0.704579 0.712518 0.944383 Si\n0.097699 0.952316 0.692038 Si\n0.206094 0.951550 0.439447 Si\n0.204579 0.287482 0.055617 Si\n0.603937 0.712456 0.196935 Si\n0.092872 0.952635 0.191735 Si\n0.208054 0.621980 0.833412 Si\n0.204571 0.288593 0.548051 Si\n0.597047 0.376481 0.919881 Si\n0.094898 0.289099 0.300520 Si\n0.600040 0.381899 0.416974 Si\n0.704571 0.711407 0.451949 Si\n0.708054 0.378020 0.166588 Si\n0.210694 0.953434 0.944414 Si\n0.676736 0.145596 0.690170 N\n0.692732 0.807948 0.083139 N\n0.682365 0.139775 0.189943 N\n0.126641 0.521027 0.744890 N\n0.626641 0.478973 0.255110 N\n0.182365 0.860225 0.810057 N\n0.122012 0.860889 0.057400 N\n0.683452 0.477548 0.507634 N\n0.616617 0.807447 0.337501 N\n0.622012 0.139111 0.942600 N\n0.176736 0.854404 0.309830 N\n0.192732 0.192052 0.916861 N\n0.187010 0.192218 0.409860 N\n0.687010 0.807782 0.590140 N\n0.183452 0.522452 0.492366 N\n0.684686 0.474897 0.003316 N\n0.116617 0.192553 0.662499 N\n0.611091 0.808215 0.836085 N\n0.184686 0.525103 0.996684 N\n0.115213 0.526060 0.243848 N\n0.626548 0.146264 0.437409 N\n0.126548 0.853736 0.562591 N\n0.111091 0.191785 0.163915 N\n0.615213 0.473940 0.756152 N\n0.487930 0.426619 0.450203 O\n0.483362 0.080542 0.270082 O\n0.988118 0.265418 0.368296 O\n0.492871 0.756782 0.147892 O\n0.812316 0.736847 0.878801 O\n0.488118 0.734582 0.631704 O\n0.484425 0.397769 0.958220 O\n0.479857 0.102109 0.774247 O\n0.992871 0.243218 0.852108 O\n0.322212 0.896071 0.981950 O\n0.984425 0.602231 0.041780 O\n0.822212 0.103929 0.018050 O\n0.987930 0.573381 0.549797 O\n0.822417 0.397525 0.198255 O\n0.312316 0.263153 0.121199 O\n0.983362 0.919458 0.729918 O\n0.814867 0.758691 0.401525 O\n0.814506 0.424582 0.710645 O\n0.314867 0.241309 0.598475 O\n0.322417 0.602475 0.801745 O\n0.979857 0.897891 0.225753 O\n0.314506 0.575418 0.289355 O\n0.321587 0.921261 0.473779 O\n0.821587 0.078739 0.526221 O\n",
"nsites": 84,
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"elements": [
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"O"
],
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"density": 2.958167848344397,
"density_atomic": 0.0798032539518116,
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"formula_full": "Ca12 Si24 N24 O24",
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"spacegroup": 4
},
{
"id": "mp-6160",
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"structure_string": "Rb8 P4 O12 F4\n1.0\n6.235893 0.000000 0.000000\n0.000000 8.066425 0.000000\n0.000000 0.000000 10.693610\nRb P O F\n8 4 12 4\ndirect\n0.250000 0.176295 0.922650 Rb\n0.750000 0.823705 0.077350 Rb\n0.250000 0.676295 0.577350 Rb\n0.750000 0.323705 0.422650 Rb\n0.250000 0.007078 0.281971 Rb\n0.750000 0.992922 0.718029 Rb\n0.250000 0.507078 0.218029 Rb\n0.750000 0.492922 0.781971 Rb\n0.250000 0.242096 0.586161 P\n0.750000 0.757904 0.413839 P\n0.250000 0.742096 0.913839 P\n0.750000 0.257904 0.086161 P\n0.750000 0.688409 0.546552 O\n0.250000 0.311591 0.453448 O\n0.250000 0.811591 0.046552 O\n0.750000 0.188409 0.953448 O\n0.543551 0.730100 0.340800 O\n0.043551 0.269900 0.659200 O\n0.956449 0.230100 0.159200 O\n0.456449 0.769900 0.840800 O\n0.456449 0.269900 0.659200 O\n0.956449 0.730100 0.340800 O\n0.043551 0.769900 0.840800 O\n0.543551 0.230100 0.159200 O\n0.750000 0.463855 0.062985 F\n0.250000 0.536145 0.937015 F\n0.250000 0.036145 0.562985 F\n0.750000 0.963855 0.437015 F\n",
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"formula_full": "Rb8 P4 O12 F4",
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},
{
"id": "mp-695829",
"created_at": "2022-09-04T14:43:16.037201Z",
"structure_string": "Rb3 H3 Se3 O12\n1.0\n-4.677634 0.000000 0.000000\n-0.083267 -7.664865 0.000000\n2.260706 3.802981 9.798648\nRb H Se O\n3 3 3 12\ndirect\n0.997353 0.488415 0.000416 Rb\n0.421190 0.919904 0.669353 Rb\n0.580393 0.253209 0.330680 Rb\n0.453438 0.875362 0.006882 H\n0.861738 0.550305 0.684269 H\n0.138246 0.866815 0.317009 H\n0.988735 0.999005 0.997054 Se\n0.303253 0.408960 0.665105 Se\n0.699492 0.744778 0.334891 Se\n0.707356 0.837217 0.938780 O\n0.286986 0.888612 0.060660 O\n0.062995 0.057195 0.872678 O\n0.949864 0.183005 0.130178 O\n0.532423 0.516496 0.610658 O\n0.467966 0.907805 0.389811 O\n0.095985 0.237692 0.537522 O\n0.908514 0.698281 0.462022 O\n0.077222 0.585741 0.737813 O\n0.923062 0.848069 0.262562 O\n0.470563 0.346593 0.792644 O\n0.535326 0.556952 0.206234 O\n",
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},
{
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