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{
"id": "mp-1094386",
"created_at": "2022-09-04T14:39:15.545280Z",
"structure_string": "Mg16 Ti8\n1.0\n4.854539 0.000000 0.000000\n0.000000 8.344352 0.000000\n0.000000 2.352737 12.206457\nMg Ti\n16 8\ndirect\n0.250000 0.282184 0.399884 Mg\n0.250000 0.286194 0.153516 Mg\n0.750000 0.058721 0.427754 Mg\n0.750000 0.056424 0.179933 Mg\n0.750000 0.064090 0.681263 Mg\n0.750000 0.059950 0.930367 Mg\n0.250000 0.941279 0.572246 Mg\n0.250000 0.935910 0.318737 Mg\n0.250000 0.943576 0.820067 Mg\n0.250000 0.940050 0.069633 Mg\n0.750000 0.713806 0.846484 Mg\n0.750000 0.717816 0.600116 Mg\n0.250000 0.611377 0.987734 Mg\n0.250000 0.610344 0.485332 Mg\n0.750000 0.388623 0.012266 Mg\n0.750000 0.389656 0.514668 Mg\n0.250000 0.289345 0.881821 Ti\n0.250000 0.289929 0.671389 Ti\n0.750000 0.710655 0.118179 Ti\n0.750000 0.710071 0.328611 Ti\n0.250000 0.577863 0.740151 Ti\n0.250000 0.612888 0.236651 Ti\n0.750000 0.422137 0.259849 Ti\n0.750000 0.387112 0.763349 Ti\n",
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{
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"structure_string": "Cs2 Pb2 Cl6\n1.0\n5.810999 0.000000 0.000000\n0.000000 7.970349 7.970349\n0.000000 0.002149 7.968200\nCs Pb Cl\n2 2 6\ndirect\n0.500000 0.492587 0.500000 Cs\n0.500000 0.994287 0.500000 Cs\n0.000000 0.992645 0.000255 Pb\n0.000000 0.492901 0.999745 Pb\n0.000000 0.183483 0.118688 Cl\n0.500000 0.492175 0.000857 Cl\n0.500000 0.993032 0.999143 Cl\n0.000000 0.301362 0.500000 Cl\n0.000000 0.683356 0.500000 Cl\n0.000000 0.802171 0.881312 Cl\n",
"nsites": 10,
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"elements": [
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"density": 4.018784855809509,
"density_atomic": 0.02710371227900749,
"volume": 368.95314918706737,
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"formula_full": "Cs2 Pb2 Cl6",
"formula_reduced": "CsPbCl3",
"formula_anonymous": "ABC3",
"energy": -39.20044919,
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"updated_at": "2021-11-28T01:34:45.032000Z",
"spacegroup": 127
},
{
"id": "mp-1095833",
"created_at": "2022-09-04T14:39:15.586492Z",
"structure_string": "Tl2 Hg1 Te1\n1.0\n-6.231816 6.714612 8.778527\n6.231816 -6.714612 8.778527\n6.231816 6.714612 -8.778527\nTl Hg Te\n2 1 1\ndirect\n0.785815 0.000000 0.785815 Tl\n0.214185 0.000000 0.214185 Tl\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-Te-Tl",
"density": 0.8328634917322896,
"density_atomic": 0.0027223427717780048,
"volume": 1469.3226883356563,
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"formula_full": "Tl2 Hg1 Te1",
"formula_reduced": "Tl2HgTe",
"formula_anonymous": "ABC2",
"energy": -7.642040759999999,
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"updated_at": "2021-11-28T01:34:31.576000Z",
"spacegroup": 71
},
{
"id": "mp-753637",
"created_at": "2022-09-04T14:39:15.618972Z",
"structure_string": "Li4 V4 O2 F12\n1.0\n-5.320810 0.000000 0.000000\n-0.492188 -6.884867 0.000000\n1.855830 2.715421 7.801023\nLi V O F\n4 4 2 12\ndirect\n0.669084 0.244576 0.898656 Li\n0.141092 0.010883 0.744550 Li\n0.866787 0.992042 0.266080 Li\n0.315617 0.745755 0.085611 Li\n0.730221 0.719056 0.823672 V\n0.175517 0.477591 0.667816 V\n0.835849 0.517144 0.331847 V\n0.286742 0.286154 0.196615 V\n0.062238 0.618192 0.877153 O\n0.168861 0.420565 0.410738 O\n0.365213 0.184439 0.963660 F\n0.549677 0.440749 0.782697 F\n0.082566 0.198085 0.623138 F\n0.349452 0.758665 0.707719 F\n0.825489 0.986231 0.817347 F\n0.799219 0.586804 0.578558 F\n0.171371 0.017864 0.182060 F\n0.665114 0.243418 0.297786 F\n0.920311 0.793316 0.371727 F\n0.452997 0.554465 0.219946 F\n0.926608 0.379525 0.096562 F\n0.639974 0.824480 0.056062 F\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "F-Li-O-V",
"density": 2.8559872984714847,
"density_atomic": 0.07698352911372808,
"volume": 285.77541525147944,
"volume_molar": 7.822635347235727,
"formula_full": "Li4 V4 O2 F12",
"formula_reduced": "Li2V2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -144.36101638,
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"updated_at": "2021-11-28T01:34:37.568000Z",
"spacegroup": 1
},
{
"id": "mp-1114627",
"created_at": "2022-09-04T14:39:15.450790Z",
"structure_string": "Rb3 La1 Cl6\n1.0\n0.000000 5.900858 5.900858\n5.900858 0.000000 5.900858\n5.900858 5.900858 0.000000\nRb La Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 La\n0.765122 0.234878 0.234878 Cl\n0.234878 0.234878 0.765122 Cl\n0.234878 0.765122 0.765122 Cl\n0.234878 0.765122 0.234878 Cl\n0.765122 0.234878 0.765122 Cl\n0.765122 0.765122 0.234878 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"La",
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"chemical_system": "Cl-La-Rb",
"density": 2.4569503625534925,
"density_atomic": 0.024334616871032992,
"volume": 410.9372279414689,
"volume_molar": 24.74721830187731,
"formula_full": "Rb3 La1 Cl6",
"formula_reduced": "Rb3LaCl6",
"formula_anonymous": "AB3C6",
"energy": -43.514828,
"energy_per_atom": -4.3514828,
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"band_gap": 4.5141,
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"updated_at": "2021-11-28T01:34:34.684000Z",
"spacegroup": 225
},
{
"id": "mp-1246099",
"created_at": "2022-09-04T14:39:15.463102Z",
"structure_string": "Ca12 In8 N16\n1.0\n5.996384 0.000000 0.000000\n0.000000 11.118972 0.000000\n0.000000 0.000000 9.067885\nCa In N\n12 8 16\ndirect\n0.611999 0.161397 0.404955 Ca\n0.888001 0.838603 0.404955 Ca\n0.611999 0.338603 0.095045 Ca\n0.888001 0.661397 0.095045 Ca\n0.388001 0.838603 0.595045 Ca\n0.111999 0.161397 0.595045 Ca\n0.388001 0.661397 0.904955 Ca\n0.111999 0.338603 0.904955 Ca\n0.750000 0.500000 0.401679 Ca\n0.750000 0.000000 0.098321 Ca\n0.250000 0.500000 0.598321 Ca\n0.250000 0.000000 0.901679 Ca\n0.750000 0.500000 0.749889 In\n0.750000 0.000000 0.750111 In\n0.250000 0.500000 0.250111 In\n0.250000 0.000000 0.249889 In\n0.649752 0.250000 0.750000 In\n0.850248 0.750000 0.750000 In\n0.350248 0.750000 0.250000 In\n0.149752 0.250000 0.250000 In\n0.926062 0.358979 0.625943 N\n0.573938 0.641021 0.625943 N\n0.926062 0.141021 0.874057 N\n0.573938 0.858979 0.874057 N\n0.073938 0.641021 0.374057 N\n0.426062 0.358979 0.374057 N\n0.073938 0.858979 0.125943 N\n0.426062 0.141021 0.125943 N\n0.475748 0.399365 0.853242 N\n0.024252 0.600635 0.853242 N\n0.475748 0.100635 0.646758 N\n0.024252 0.899365 0.646758 N\n0.524252 0.600635 0.146758 N\n0.975748 0.399365 0.146758 N\n0.524252 0.899365 0.353242 N\n0.975748 0.100635 0.353242 N\n",
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"elements": [
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"In",
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],
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"density": 4.4592789376520585,
"density_atomic": 0.059544605707489796,
"volume": 604.5887712624782,
"volume_molar": 10.11366300682802,
"formula_full": "Ca12 In8 N16",
"formula_reduced": "Ca3(InN2)2",
"formula_anonymous": "A2B3C4",
"energy": -198.01748231000005,
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"updated_at": "2021-11-28T01:34:34.954000Z",
"spacegroup": 52
},
{
"id": "mp-1047328",
"created_at": "2022-09-04T14:39:15.469291Z",
"structure_string": "Sr4 Y2 Mo4 O14\n1.0\n-2.740567 2.889093 13.529583\n2.740567 -2.889093 13.529583\n2.740567 2.889093 -13.529583\nSr Y Mo O\n4 2 4 14\ndirect\n0.780459 0.720834 0.876745 Sr\n0.155911 0.279166 0.059625 Sr\n0.655911 0.596286 0.876745 Sr\n0.280459 0.403714 0.059625 Sr\n0.512421 0.500000 0.012421 Y\n0.012421 0.000000 0.012421 Y\n0.434381 0.924095 0.510685 Mo\n0.586591 0.075905 0.510287 Mo\n0.086591 0.576304 0.510685 Mo\n0.934381 0.423696 0.510287 Mo\n0.991769 0.552744 0.044513 O\n0.491769 0.447256 0.439026 O\n0.200780 0.193327 0.498671 O\n0.305344 0.806673 0.007453 O\n0.805344 0.797891 0.498671 O\n0.700780 0.202109 0.007453 O\n0.728791 0.696231 0.526203 O\n0.829972 0.303769 0.032560 O\n0.329972 0.297412 0.526203 O\n0.228791 0.702588 0.032560 O\n0.927562 0.376784 0.597572 O\n0.220787 0.623216 0.550778 O\n0.720787 0.170010 0.597572 O\n0.427562 0.829990 0.550778 O\n",
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"formula_full": "Sr4 Y2 Mo4 O14",
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"spacegroup": 46
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{
"id": "mp-769359",
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"structure_string": "Y4 Bi4 O14\n1.0\n0.000000 5.468768 5.468768\n5.468768 0.000000 5.468768\n5.468768 5.468768 0.000000\nY Bi O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.125000 0.625000 0.625000 Y\n0.625000 0.625000 0.625000 Y\n0.125000 0.125000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.125000 0.625000 0.125000 Bi\n0.772080 0.227920 0.227920 O\n0.022080 0.477920 0.477920 O\n0.227920 0.227920 0.772080 O\n0.772080 0.772080 0.227920 O\n0.500000 0.500000 0.500000 O\n0.772080 0.227920 0.772080 O\n0.227920 0.772080 0.227920 O\n0.477920 0.022080 0.477920 O\n0.022080 0.022080 0.477920 O\n0.477920 0.477920 0.022080 O\n0.750000 0.750000 0.750000 O\n0.022080 0.477920 0.022080 O\n0.227920 0.772080 0.772080 O\n0.477920 0.022080 0.022080 O\n",
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"formula_full": "Y4 Bi4 O14",
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{
"id": "mp-864932",
"created_at": "2022-09-04T14:39:15.477314Z",
"structure_string": "Mg2 Ag1 Pt1\n1.0\n0.000000 3.245848 3.245848\n3.245848 0.000000 3.245848\n3.245848 3.245848 0.000000\nMg Ag Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pt\n",
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"volume": 68.39345301937449,
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"formula_full": "Mg2 Ag1 Pt1",
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{
"id": "mp-1111165",
"created_at": "2022-09-04T14:39:15.478172Z",
"structure_string": "Na2 Mn1 Hg1 F6\n1.0\n6.181633 0.000000 0.000000\n3.090817 5.353451 0.000000\n3.090817 1.784484 5.047282\nNa Mn Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Hg\n0.232652 0.767348 0.232652 F\n0.767348 0.767348 0.232652 F\n0.767348 0.232652 0.767348 F\n0.767348 0.232652 0.232652 F\n0.232652 0.767348 0.767348 F\n0.232652 0.232652 0.767348 F\n",
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{
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"elements": [
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"formula_full": "V30 O75",
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"updated_at": "2021-11-28T01:34:24.660000Z",
"spacegroup": 1
},
{
"id": "mp-25731",
"created_at": "2022-09-04T14:39:15.480747Z",
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}
]
}