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{
"id": "mp-1225826",
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{
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"formula_full": "Bi2 Te3",
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"formula_anonymous": "A2B3",
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"spacegroup": 166
},
{
"id": "mp-8132",
"created_at": "2022-09-04T14:39:58.244671Z",
"structure_string": "Li1 Ti3 Se6\n1.0\n1.788562 -3.097880 0.000000\n1.788562 3.097880 0.000000\n0.000000 0.000000 22.610885\nLi Ti Se\n1 3 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.353059 Ti\n0.000000 0.000000 0.646941 Ti\n0.333333 0.666667 0.423958 Se\n0.666667 0.333333 0.576042 Se\n0.333333 0.666667 0.713461 Se\n0.666667 0.333333 0.286539 Se\n0.333333 0.666667 0.067910 Se\n0.666667 0.333333 0.932090 Se\n",
"nsites": 10,
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"elements": [
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"Ti",
"Se"
],
"chemical_system": "Li-Se-Ti",
"density": 4.137401585952823,
"density_atomic": 0.03991019528988467,
"volume": 250.56254241217715,
"volume_molar": 15.08922899589601,
"formula_full": "Li1 Ti3 Se6",
"formula_reduced": "Li(TiSe2)3",
"formula_anonymous": "AB3C6",
"energy": -60.98254982,
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"updated_at": "2021-11-28T01:34:41.151000Z",
"spacegroup": 164
},
{
"id": "mp-1215438",
"created_at": "2022-09-04T14:39:58.247446Z",
"structure_string": "Zn2 Cu1 Ni1\n1.0\n2.933112 0.000000 0.000000\n0.000000 2.933112 0.000000\n0.000000 0.000000 5.828553\nZn Cu Ni\n2 1 1\ndirect\n0.500000 0.500000 0.258048 Zn\n0.500000 0.500000 0.741952 Zn\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 4,
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"elements": [
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"Cu",
"Ni"
],
"chemical_system": "Cu-Ni-Zn",
"density": 8.380117263051327,
"density_atomic": 0.0797704327331919,
"volume": 50.14389245422294,
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"formula_full": "Zn2 Cu1 Ni1",
"formula_reduced": "Zn2CuNi",
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"spacegroup": 123
},
{
"id": "mp-616559",
"created_at": "2022-09-04T14:39:46.940562Z",
"structure_string": "Ti24 S12\n1.0\n3.324858 0.000000 0.000000\n0.000000 11.363978 0.000000\n0.000000 0.000000 14.033627\nTi S\n24 12\ndirect\n0.500000 0.413920 0.755368 Ti\n0.500000 0.380180 0.077820 Ti\n0.000000 0.808372 0.207714 Ti\n0.000000 0.469258 0.390241 Ti\n0.000000 0.086080 0.255368 Ti\n0.500000 0.619820 0.922180 Ti\n0.000000 0.587733 0.079221 Ti\n0.000000 0.913920 0.744632 Ti\n0.500000 0.912267 0.579221 Ti\n0.000000 0.846079 0.979390 Ti\n0.500000 0.308372 0.292286 Ti\n0.500000 0.087733 0.420779 Ti\n0.500000 0.030742 0.890241 Ti\n0.500000 0.969258 0.109759 Ti\n0.000000 0.191628 0.792286 Ti\n0.500000 0.653921 0.479390 Ti\n0.500000 0.691628 0.707714 Ti\n0.500000 0.346079 0.520610 Ti\n0.000000 0.412267 0.920779 Ti\n0.000000 0.530742 0.609759 Ti\n0.500000 0.586080 0.244632 Ti\n0.000000 0.880180 0.422180 Ti\n0.000000 0.153921 0.020610 Ti\n0.000000 0.119820 0.577820 Ti\n0.000000 0.568324 0.793296 S\n0.500000 0.068324 0.706704 S\n0.000000 0.431676 0.206704 S\n0.000000 0.754966 0.587654 S\n0.500000 0.815520 0.850199 S\n0.500000 0.931676 0.293296 S\n0.500000 0.184480 0.149801 S\n0.500000 0.745034 0.087654 S\n0.000000 0.315520 0.649801 S\n0.500000 0.254966 0.912346 S\n0.000000 0.684480 0.350199 S\n0.000000 0.245034 0.412346 S\n",
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"elements": [
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"S"
],
"chemical_system": "S-Ti",
"density": 4.8026881043246945,
"density_atomic": 0.06789363876231236,
"volume": 530.2411338716395,
"volume_molar": 8.869963180325046,
"formula_full": "Ti24 S12",
"formula_reduced": "Ti2S",
"formula_anonymous": "AB2",
"energy": -284.30248791,
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"updated_at": "2021-11-28T01:34:31.463000Z",
"spacegroup": 58
},
{
"id": "mp-1025161",
"created_at": "2022-09-04T14:39:46.929007Z",
"structure_string": "In1 P1 Pd5\n1.0\n3.992203 0.000000 0.000000\n0.000000 3.992203 0.000000\n0.000000 0.000000 7.032973\nIn P Pd\n1 1 5\ndirect\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.700177 Pd\n0.000000 0.500000 0.700177 Pd\n0.500000 0.000000 0.299823 Pd\n0.000000 0.500000 0.299823 Pd\n",
"nsites": 7,
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"elements": [
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"P",
"Pd"
],
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"density": 10.042579310468202,
"density_atomic": 0.06245020330458327,
"volume": 112.08930683314948,
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"formula_full": "In1 P1 Pd5",
"formula_reduced": "InPPd5",
"formula_anonymous": "ABC5",
"energy": -37.97076984,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:23.677000Z",
"spacegroup": 123
},
{
"id": "mp-1183782",
"created_at": "2022-09-04T14:39:58.277646Z",
"structure_string": "Ce3 Sm1\n1.0\n-2.415144 2.415144 4.914281\n2.415144 -2.415144 4.914281\n2.415144 2.415144 -4.914281\nCe Sm\n3 1\ndirect\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Sm\n",
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"elements": [
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],
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"density": 8.265269527356576,
"density_atomic": 0.034886223098523954,
"volume": 114.65844235139463,
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"formula_full": "Ce3 Sm1",
"formula_reduced": "Ce3Sm",
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"energy": -22.12980039,
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"updated_at": "2021-11-28T01:35:05.672000Z",
"spacegroup": 139
},
{
"id": "mp-686044",
"created_at": "2022-09-04T14:39:46.927320Z",
"structure_string": "Bi36 Rh36 O123\n1.0\n6.350107 0.000012 3.666299\n2.116714 5.986934 3.666299\n0.073985 0.052315 65.865232\nBi Rh O\n36 36 123\ndirect\n0.988819 0.500858 0.056607 Bi\n0.500171 0.500171 0.999942 Bi\n0.500857 0.500857 0.056607 Bi\n0.003931 0.502173 0.165747 Bi\n0.500858 0.988819 0.056607 Bi\n0.508189 0.508189 0.108380 Bi\n0.502180 0.502180 0.165747 Bi\n0.000320 0.500239 0.277687 Bi\n0.502173 0.003931 0.165747 Bi\n0.500998 0.500998 0.221889 Bi\n0.500232 0.500232 0.277685 Bi\n0.500239 0.000320 0.277687 Bi\n0.500188 0.500188 0.333271 Bi\n0.500124 0.500124 0.388851 Bi\n0.500124 0.000095 0.388851 Bi\n0.500056 0.500056 0.444425 Bi\n0.000095 0.500124 0.388851 Bi\n0.499859 0.499859 0.500035 Bi\n0.499857 -0.000008 0.500035 Bi\n0.499873 0.499873 0.555599 Bi\n-0.000008 0.499857 0.500035 Bi\n0.499806 0.499806 0.611189 Bi\n0.995899 0.497798 0.723168 Bi\n0.499802 0.999688 0.611190 Bi\n0.497798 0.995899 0.723168 Bi\n0.499036 0.499036 0.666988 Bi\n0.999688 0.499802 0.611190 Bi\n0.497803 0.497803 0.723168 Bi\n0.008601 0.496974 0.833050 Bi\n0.491355 0.491355 0.780660 Bi\n0.496975 0.496975 0.833049 Bi\n0.012184 0.499035 0.943305 Bi\n0.497101 0.497101 0.889858 Bi\n0.496974 0.008601 0.833050 Bi\n0.499043 0.499043 0.943303 Bi\n0.499035 0.012184 0.943305 Bi\n-0.000064 -0.000064 0.000085 Rh\n-0.000067 0.499376 0.000085 Rh\n0.499376 -0.000067 0.000085 Rh\n0.000702 0.000702 0.055320 Rh\n0.000298 0.498270 0.111236 Rh\n0.498270 0.000298 0.111236 Rh\n0.000037 0.500292 0.333292 Rh\n0.500292 0.000037 0.333292 Rh\n0.000292 0.000292 0.111237 Rh\n0.499517 0.000324 0.222203 Rh\n0.000324 0.499517 0.222203 Rh\n0.999771 0.999771 0.166745 Rh\n0.000147 0.500144 0.444397 Rh\n0.000042 0.000042 0.333290 Rh\n0.000332 0.000332 0.222202 Rh\n0.000200 0.000200 0.277710 Rh\n0.500144 0.000147 0.444397 Rh\n0.000292 0.000292 0.388794 Rh\n0.000114 0.000114 0.722185 Rh\n0.500511 0.999542 0.666712 Rh\n0.000141 0.000141 0.444397 Rh\n0.499842 0.999733 0.555631 Rh\n0.999733 0.499842 0.555631 Rh\n0.000072 0.000072 0.499976 Rh\n0.999545 0.999545 0.666712 Rh\n0.999735 0.999735 0.555631 Rh\n0.999542 0.500511 0.666712 Rh\n0.999699 0.999699 0.611210 Rh\n0.502294 0.999185 0.777704 Rh\n0.999185 0.502294 0.777704 Rh\n0.999182 0.999182 0.777705 Rh\n0.504514 0.999204 0.888564 Rh\n0.998633 0.998633 0.944899 Rh\n0.999204 0.504514 0.888564 Rh\n0.998930 0.998930 0.833689 Rh\n0.999207 0.999207 0.888565 Rh\n0.082693 0.661701 0.010434 O\n0.087622 0.087622 0.073748 O\n0.661701 0.082693 0.010434 O\n0.364738 0.364738 0.045087 O\n0.087625 0.661030 0.073747 O\n0.331288 0.331288 0.102394 O\n0.087720 0.665967 0.120038 O\n0.330007 0.918194 0.037067 O\n0.083431 0.083431 0.185161 O\n0.661702 0.661702 0.010434 O\n0.661030 0.087625 0.073747 O\n0.665967 0.087720 0.120038 O\n0.389083 0.389083 0.148084 O\n0.918194 0.330007 0.037067 O\n0.331287 0.915866 0.102394 O\n0.083435 0.666693 0.185161 O\n0.332123 0.332123 0.213083 O\n0.083127 0.667849 0.231242 O\n0.334289 0.915789 0.148237 O\n0.082856 0.082856 0.296329 O\n0.666693 0.083435 0.185161 O\n0.915866 0.331287 0.102394 O\n0.665967 0.665967 0.120039 O\n0.918196 0.918196 0.037067 O\n0.667849 0.083127 0.231242 O\n0.332124 0.918003 0.213083 O\n0.915789 0.334289 0.148237 O\n0.628142 0.628142 0.179508 O\n0.375875 0.375875 0.263598 O\n0.082857 0.667324 0.296329 O\n0.332432 0.332432 0.324144 O\n0.082968 0.082968 0.407416 O\n0.333269 0.917570 0.259066 O\n0.082608 0.668071 0.342360 O\n0.667324 0.082857 0.296329 O\n0.918003 0.332124 0.213083 O\n0.915794 0.915794 0.148236 O\n0.667844 0.667844 0.231243 O\n0.668071 0.082608 0.342360 O\n0.917570 0.333269 0.259066 O\n0.332429 0.917835 0.324144 O\n0.082973 0.667323 0.407415 O\n0.625234 0.625234 0.291589 O\n0.375292 0.375292 0.374902 O\n0.332608 0.332608 0.435222 O\n0.082635 0.082635 0.518604 O\n0.082686 0.667818 0.453522 O\n0.333192 0.917720 0.370151 O\n0.667323 0.082973 0.407415 O\n0.917835 0.332429 0.324144 O\n0.917571 0.917571 0.259066 O\n0.668072 0.668072 0.342361 O\n0.667818 0.082686 0.453522 O\n0.625256 0.625256 0.402692 O\n0.082634 0.667298 0.518603 O\n0.917720 0.333192 0.370151 O\n0.375078 0.375078 0.486084 O\n0.332598 0.917794 0.435222 O\n0.082331 0.082331 0.629805 O\n0.082530 0.667301 0.564764 O\n0.332345 0.332345 0.546460 O\n0.332803 0.917436 0.481370 O\n0.667298 0.082634 0.518603 O\n0.917794 0.332598 0.435222 O\n0.667807 0.667807 0.453522 O\n0.917725 0.917725 0.370151 O\n0.667301 0.082530 0.564764 O\n0.917436 0.332803 0.481370 O\n0.624917 0.624917 0.513917 O\n0.374722 0.374722 0.597315 O\n0.082336 0.667097 0.629804 O\n0.332336 0.917168 0.546460 O\n0.332095 0.332095 0.657630 O\n0.332249 0.917071 0.592623 O\n0.081922 0.668093 0.675767 O\n0.083960 0.083960 0.740758 O\n0.667097 0.082336 0.629804 O\n0.917168 0.332336 0.546460 O\n0.917435 0.917435 0.481369 O\n0.667294 0.667294 0.564764 O\n0.668093 0.081922 0.675767 O\n0.917071 0.332249 0.592623 O\n0.371949 0.371949 0.709350 O\n0.332095 0.917133 0.657631 O\n0.624207 0.624207 0.625265 O\n0.083963 0.665258 0.740757 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