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{
"id": "mp-1186550",
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"structure_string": "Pm1 Cd1 Cu2\n1.0\n0.000000 3.386874 3.386874\n3.386874 0.000000 3.386874\n3.386874 3.386874 0.000000\nPm Cd Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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{
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"structure_string": "Li16 Fe12 Si12 O48\n1.0\n8.797010 0.000000 0.000000\n0.000000 8.926548 0.000000\n0.000000 8.904918 15.297550\nLi Fe Si O\n16 12 12 48\ndirect\n0.941547 0.880254 0.096559 Li\n0.437600 0.574686 0.317233 Li\n0.067375 0.304063 0.538300 Li\n0.701568 0.995398 0.751734 Li\n0.201568 0.004602 0.748266 Li\n0.567375 0.695937 0.961700 Li\n0.937600 0.425314 0.182767 Li\n0.441547 0.119746 0.403441 Li\n0.558453 0.880254 0.596559 Li\n0.062400 0.574686 0.817233 Li\n0.432625 0.304063 0.038300 Li\n0.798432 0.995398 0.251734 Li\n0.298432 0.004602 0.248266 Li\n0.932625 0.695937 0.461700 Li\n0.562400 0.425314 0.682767 Li\n0.058453 0.119746 0.903441 Li\n0.359752 0.033111 0.909524 Fe\n0.146217 0.648488 0.269228 Fe\n0.366957 0.331698 0.572274 Fe\n0.866957 0.668302 0.927726 Fe\n0.646217 0.351512 0.230772 Fe\n0.859752 0.966889 0.590476 Fe\n0.140248 0.033111 0.409524 Fe\n0.353783 0.648488 0.769228 Fe\n0.133043 0.331698 0.072274 Fe\n0.633043 0.668302 0.427726 Fe\n0.853783 0.351512 0.730772 Fe\n0.640248 0.966889 0.090476 Fe\n0.726433 0.032325 0.908347 Si\n0.783242 0.648612 0.265303 Si\n0.732324 0.315605 0.573708 Si\n0.232324 0.684395 0.926292 Si\n0.283242 0.351388 0.234697 Si\n0.226433 0.967675 0.591653 Si\n0.773567 0.032325 0.408347 Si\n0.716758 0.648612 0.765303 Si\n0.767676 0.315605 0.073708 Si\n0.267676 0.684395 0.426292 Si\n0.216758 0.351388 0.734697 Si\n0.273567 0.967675 0.091653 Si\n0.556983 0.121274 0.896098 O\n0.777431 0.944618 0.012246 O\n0.141219 0.820866 0.148530 O\n0.212277 0.482642 0.479813 O\n0.219094 0.139488 0.811353 O\n0.640857 0.607003 0.330491 O\n0.717993 0.254062 0.681183 O\n0.949969 0.614557 0.313000 O\n0.568158 0.278328 0.545213 O\n0.718946 0.886608 0.878163 O\n0.870496 0.196535 0.567168 O\n0.776003 0.538648 0.212763 O\n0.370496 0.803465 0.932832 O\n0.218946 0.113392 0.621837 O\n0.276003 0.461352 0.287237 O\n0.068158 0.721672 0.954787 O\n0.449969 0.385443 0.187000 O\n0.217993 0.745938 0.818817 O\n0.719094 0.860512 0.688647 O\n0.140857 0.392997 0.169509 O\n0.712277 0.517358 0.020187 O\n0.641219 0.179134 0.351470 O\n0.277431 0.055382 0.487754 O\n0.056983 0.878726 0.603902 O\n0.943017 0.121274 0.396098 O\n0.722569 0.944618 0.512246 O\n0.358781 0.820866 0.648530 O\n0.287723 0.482642 0.979813 O\n0.859143 0.607003 0.830491 O\n0.280906 0.139488 0.311353 O\n0.782007 0.254062 0.181183 O\n0.550031 0.614557 0.813000 O\n0.931842 0.278328 0.045213 O\n0.723997 0.538648 0.712763 O\n0.781054 0.886608 0.378163 O\n0.629504 0.196535 0.067168 O\n0.223997 0.461352 0.787237 O\n0.129504 0.803465 0.432832 O\n0.281054 0.113392 0.121837 O\n0.431842 0.721672 0.454787 O\n0.050031 0.385443 0.687000 O\n0.282007 0.745938 0.318817 O\n0.359143 0.392997 0.669509 O\n0.780906 0.860512 0.188647 O\n0.787723 0.517358 0.520187 O\n0.858781 0.179134 0.851470 O\n0.222569 0.055382 0.987754 O\n0.443017 0.878726 0.103902 O\n",
"nsites": 88,
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"elements": [
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"volume": 1201.2696689451914,
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"formula_full": "Li16 Fe12 Si12 O48",
"formula_reduced": "Li4Fe3(SiO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -652.15541679,
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"spacegroup": 14
},
{
"id": "mp-134",
"created_at": "2022-09-04T14:47:09.666421Z",
"structure_string": "Al1\n1.0\n0.000000 2.019465 2.019465\n2.019465 0.000000 2.019465\n2.019465 2.019465 0.000000\nAl\n1\ndirect\n0.000000 0.000000 0.000000 Al\n",
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"updated_at": "2021-11-28T01:37:53.724000Z",
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{
"id": "mp-1099088",
"created_at": "2022-09-04T14:47:10.784162Z",
"structure_string": "K1 Mg14 Co1\n1.0\n3.245500 -5.476120 0.000000\n3.245500 5.476120 0.000000\n0.000000 0.000000 10.603432\nK Mg Co\n1 14 1\ndirect\n0.168787 0.831213 0.000000 K\n0.667214 0.332786 0.500000 Mg\n0.164052 0.835948 0.500000 Mg\n0.663223 0.823391 0.000000 Mg\n0.671210 0.837908 0.500000 Mg\n0.176609 0.336777 0.000000 Mg\n0.162092 0.328790 0.500000 Mg\n0.821563 0.652011 0.247456 Mg\n0.821563 0.652011 0.752544 Mg\n0.347989 0.178437 0.247456 Mg\n0.347989 0.178437 0.752544 Mg\n0.827747 0.172253 0.229695 Mg\n0.827747 0.172253 0.770305 Mg\n0.337051 0.662949 0.264073 Mg\n0.337051 0.662949 0.735927 Mg\n0.658120 0.341880 0.000000 Co\n",
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"elements": [
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"volume": 376.9042382905654,
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"formula_full": "K1 Mg14 Co1",
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"spacegroup": 38
},
{
"id": "mp-639463",
"created_at": "2022-09-04T14:47:12.546313Z",
"structure_string": "Si6 O12\n1.0\n5.283230 0.000000 0.000000\n0.000000 7.510983 0.000000\n0.000000 0.000000 8.188374\nSi O\n6 12\ndirect\n0.250000 0.211029 0.105144 Si\n0.750000 0.788971 0.894856 Si\n0.750000 0.211029 0.894856 Si\n0.250000 0.788971 0.105144 Si\n0.250000 0.500000 0.386570 Si\n0.750000 0.500000 0.613430 Si\n0.000000 0.263076 0.000000 O\n0.500000 0.736924 0.000000 O\n0.000000 0.736924 0.000000 O\n0.500000 0.263076 0.000000 O\n0.250000 0.000000 0.148907 O\n0.750000 0.000000 0.851093 O\n0.250000 0.321543 0.274549 O\n0.750000 0.678457 0.725451 O\n0.750000 0.321543 0.725451 O\n0.250000 0.678457 0.274549 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 324.93311001692433,
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"formula_full": "Si6 O12",
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"spacegroup": 51
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{
"id": "mp-1184041",
"created_at": "2022-09-04T14:47:06.996653Z",
"structure_string": "Cu1 Sn4 S8\n1.0\n0.000000 5.300720 5.300720\n5.300720 0.000000 5.300720\n5.300720 5.300720 0.000000\nCu Sn S\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Cu\n0.121499 0.121499 0.121499 Sn\n0.121499 0.635502 0.121499 Sn\n0.635502 0.121499 0.121499 Sn\n0.121499 0.121499 0.635502 Sn\n0.372927 0.881220 0.372927 S\n0.372927 0.372927 0.881220 S\n0.881220 0.372927 0.372927 S\n0.876109 0.876109 0.876109 S\n0.372927 0.372927 0.372927 S\n0.876109 0.371672 0.876109 S\n0.371672 0.876109 0.876109 S\n0.876109 0.876109 0.371672 S\n",
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"density": 4.431291140870215,
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"volume": 297.8753652858665,
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"formula_full": "Cu1 Sn4 S8",
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{
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"structure_string": "Sm12 Re4 O32\n1.0\n6.150264 0.000000 0.000000\n0.000000 7.419881 0.000000\n0.000000 5.332384 13.848581\nSm Re O\n12 4 32\ndirect\n0.188073 0.894764 0.667047 Sm\n0.688073 0.105236 0.832953 Sm\n0.811927 0.105236 0.332953 Sm\n0.311927 0.894764 0.167047 Sm\n0.800014 0.660900 0.054194 Sm\n0.300014 0.339100 0.445806 Sm\n0.199986 0.339100 0.945806 Sm\n0.699986 0.660900 0.554194 Sm\n0.761411 0.595405 0.298599 Sm\n0.261411 0.404595 0.201401 Sm\n0.238589 0.404595 0.701401 Sm\n0.738589 0.595405 0.798599 Sm\n0.745619 0.179135 0.590494 Re\n0.245619 0.820865 0.909506 Re\n0.254381 0.820865 0.409506 Re\n0.754381 0.179135 0.090494 Re\n0.697409 0.026615 0.020297 O\n0.197409 0.973385 0.479703 O\n0.302591 0.973385 0.979703 O\n0.802591 0.026615 0.520297 O\n0.456976 0.248759 0.096366 O\n0.956976 0.751241 0.403634 O\n0.543024 0.751241 0.903634 O\n0.043024 0.248759 0.596366 O\n0.849949 0.330605 0.169024 O\n0.349949 0.669395 0.330976 O\n0.150051 0.669395 0.830976 O\n0.650051 0.330605 0.669024 O\n0.050051 0.121701 0.088823 O\n0.550051 0.878299 0.411177 O\n0.949949 0.878299 0.911177 O\n0.449949 0.121701 0.588823 O\n0.969657 0.315141 0.827041 O\n0.469657 0.684859 0.672959 O\n0.030343 0.684859 0.172959 O\n0.530343 0.315141 0.327041 O\n0.969636 0.647244 0.659396 O\n0.469636 0.352756 0.840604 O\n0.030364 0.352756 0.340604 O\n0.530364 0.647244 0.159396 O\n0.697794 0.410522 0.482056 O\n0.197794 0.589478 0.017944 O\n0.302206 0.589478 0.517944 O\n0.802206 0.410522 0.982056 O\n0.794647 0.970376 0.711047 O\n0.294647 0.029624 0.788953 O\n0.205353 0.029624 0.288953 O\n0.705353 0.970376 0.211047 O\n",
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{
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"structure_string": "Rb2 Hg1 Sb1 Br6\n1.0\n0.000000 5.789813 5.789813\n5.789813 0.000000 5.789813\n5.789813 5.789813 0.000000\nRb Hg Sb Br\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 Hg\n0.000000 0.000000 0.000000 Sb\n0.757529 0.242471 0.242471 Br\n0.242471 0.242471 0.757529 Br\n0.242471 0.757529 0.757529 Br\n0.242471 0.757529 0.242471 Br\n0.757529 0.242471 0.757529 Br\n0.757529 0.757529 0.242471 Br\n",
"nsites": 10,
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"volume": 388.1714651746099,
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"formula_full": "Rb2 Hg1 Sb1 Br6",
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"formula_anonymous": "ABC2D6",
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{
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"structure_string": "Ca1 P2 Pd2\n1.0\n-2.086121 2.086121 4.887341\n2.086121 -2.086121 4.887341\n2.086121 2.086121 -4.887341\nCa P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.611577 0.611577 0.000000 P\n0.388423 0.388423 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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{
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{
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{
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}