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{
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{
"id": "mp-14721",
"created_at": "2022-09-04T14:39:10.709347Z",
"structure_string": "K8 Si8 Sb8 O40\n1.0\n6.568474 0.000000 0.000000\n0.000000 10.790283 0.000000\n0.000000 0.000000 13.209977\nK Si Sb O\n8 8 8 40\ndirect\n0.197083 0.563229 0.392511 K\n0.225028 0.807149 0.619438 K\n0.725028 0.307149 0.880562 K\n0.274972 0.807149 0.119438 K\n0.774972 0.307149 0.380562 K\n0.697083 0.063229 0.107489 K\n0.302917 0.563229 0.892511 K\n0.802917 0.063229 0.607489 K\n0.828497 0.750600 0.999973 Si\n0.328497 0.250600 0.500027 Si\n0.671503 0.750600 0.499973 Si\n0.171503 0.250600 0.000027 Si\n0.503049 0.501442 0.181042 Si\n0.496951 0.001442 0.818958 Si\n0.996951 0.501442 0.681042 Si\n0.003049 0.001442 0.318958 Si\n0.753020 0.750075 0.252154 Sb\n0.246980 0.250075 0.747846 Sb\n0.746980 0.750075 0.752154 Sb\n0.253020 0.250075 0.247846 Sb\n0.999818 0.501009 0.119384 Sb\n0.000182 0.001009 0.880616 Sb\n0.500182 0.501009 0.619384 Sb\n0.499818 0.001009 0.380616 Sb\n0.532799 0.875891 0.271334 O\n0.467201 0.375891 0.728666 O\n0.967201 0.875891 0.771334 O\n0.032799 0.375891 0.228666 O\n0.478900 0.131391 0.273904 O\n0.521100 0.631391 0.726096 O\n0.021100 0.131391 0.773904 O\n0.978900 0.631391 0.226096 O\n0.957975 0.885827 0.240562 O\n0.042025 0.385827 0.759438 O\n0.542025 0.885827 0.740562 O\n0.457975 0.385827 0.259438 O\n0.040658 0.119178 0.241243 O\n0.959342 0.619178 0.758757 O\n0.459342 0.119178 0.741243 O\n0.681554 0.730989 0.900733 O\n0.540658 0.619178 0.258757 O\n0.800864 0.473739 0.607863 O\n0.300864 0.973739 0.892137 O\n0.699136 0.473739 0.107863 O\n0.805072 0.031846 0.391141 O\n0.194928 0.531846 0.608859 O\n0.694928 0.031846 0.891141 O\n0.305072 0.531846 0.108859 O\n0.487755 0.133785 0.486663 O\n0.512245 0.633785 0.513337 O\n0.012245 0.133785 0.986663 O\n0.987755 0.633785 0.013337 O\n0.471586 0.375871 0.510161 O\n0.528414 0.875871 0.489839 O\n0.028414 0.375871 0.010161 O\n0.971586 0.875871 0.989839 O\n0.186476 0.268981 0.398413 O\n0.813524 0.768981 0.601587 O\n0.313524 0.268981 0.898413 O\n0.686476 0.768981 0.101587 O\n0.181554 0.230989 0.599267 O\n0.818446 0.730989 0.400733 O\n0.318446 0.230989 0.099267 O\n0.199136 0.973739 0.392137 O\n",
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"elements": [
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],
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"density": 3.8158948161488726,
"density_atomic": 0.06835662187706493,
"volume": 936.266278855909,
"volume_molar": 8.809886437674525,
"formula_full": "K8 Si8 Sb8 O40",
"formula_reduced": "KSiSbO5",
"formula_anonymous": "ABCD5",
"energy": -445.80024148,
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"updated_at": "2021-11-28T01:34:37.057000Z",
"spacegroup": 33
},
{
"id": "mp-12572",
"created_at": "2022-09-04T14:39:10.716653Z",
"structure_string": "Ca1 Pd3 C1\n1.0\n4.281632 0.000000 0.000000\n0.000000 4.281632 0.000000\n0.000000 0.000000 4.281632\nCa Pd C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 C\n",
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"elements": [
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],
"chemical_system": "C-Ca-Pd",
"density": 7.856027456047484,
"density_atomic": 0.06370037537642118,
"volume": 78.49247308911087,
"volume_molar": 9.453854430862755,
"formula_full": "Ca1 Pd3 C1",
"formula_reduced": "CaPd3C",
"formula_anonymous": "ABC3",
"energy": -27.73712026,
"energy_per_atom": -5.547424052,
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"energy_uncorrected": -27.73712026,
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"updated_at": "2021-11-28T01:34:34.734000Z",
"spacegroup": 221
},
{
"id": "mp-558690",
"created_at": "2022-09-04T14:39:10.656524Z",
"structure_string": "Zn2 B8 O14\n1.0\n3.274346 -5.456846 0.000000\n3.274346 5.456846 0.000000\n0.000000 0.000000 5.221128\nZn B O\n2 8 14\ndirect\n0.766103 0.766103 0.750000 Zn\n0.233897 0.233897 0.250000 Zn\n0.702429 0.297571 0.500000 B\n0.297571 0.702429 0.000000 B\n0.702429 0.297571 0.000000 B\n0.689564 0.924631 0.250000 B\n0.924631 0.689564 0.250000 B\n0.297571 0.702429 0.500000 B\n0.075369 0.310436 0.750000 B\n0.310436 0.075369 0.750000 B\n0.920341 0.920341 0.250000 O\n0.445806 0.189307 0.976941 O\n0.079659 0.079659 0.750000 O\n0.554194 0.810693 0.023059 O\n0.810693 0.554194 0.476941 O\n0.195503 0.754926 0.250000 O\n0.445806 0.189307 0.523059 O\n0.189307 0.445806 0.976941 O\n0.245074 0.804497 0.750000 O\n0.810693 0.554194 0.023059 O\n0.754926 0.195503 0.250000 O\n0.189307 0.445806 0.523059 O\n0.804497 0.245074 0.750000 O\n0.554194 0.810693 0.476941 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"B",
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],
"chemical_system": "B-O-Zn",
"density": 3.927534964640923,
"density_atomic": 0.1286324787901658,
"volume": 186.57807286097986,
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"formula_full": "Zn2 B8 O14",
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"updated_at": "2021-11-28T01:34:24.085000Z",
"spacegroup": 63
},
{
"id": "mp-1227626",
"created_at": "2022-09-04T14:39:10.656987Z",
"structure_string": "Ca8 Tb4 Mn12 O36\n1.0\n5.362053 0.000000 0.000000\n0.000000 7.649143 0.000000\n0.000000 0.000000 16.355899\nCa Tb Mn O\n8 4 12 36\ndirect\n0.509062 0.750000 0.484669 Ca\n0.509071 0.750000 0.818547 Ca\n0.990929 0.750000 0.318547 Ca\n0.990938 0.750000 0.984669 Ca\n0.490929 0.250000 0.181453 Ca\n0.490938 0.250000 0.515331 Ca\n0.009062 0.250000 0.015331 Ca\n0.009071 0.250000 0.681453 Ca\n0.510444 0.750000 0.149904 Tb\n0.989556 0.750000 0.649904 Tb\n0.489556 0.250000 0.850096 Tb\n0.010444 0.250000 0.350096 Tb\n0.000791 0.001449 0.166726 Mn\n0.000000 0.000000 0.500000 Mn\n0.999209 0.998551 0.833274 Mn\n0.500000 0.500000 0.000000 Mn\n0.500791 0.501449 0.333274 Mn\n0.499209 0.498551 0.666726 Mn\n0.000791 0.498551 0.166726 Mn\n0.000000 0.500000 0.500000 Mn\n0.999209 0.501449 0.833274 Mn\n0.500000 0.000000 0.000000 Mn\n0.500791 0.998551 0.333274 Mn\n0.499209 0.001449 0.666726 Mn\n0.787887 0.951980 0.071430 O\n0.796696 0.963378 0.401289 O\n0.796706 0.954488 0.734627 O\n0.703294 0.545512 0.234627 O\n0.712113 0.548020 0.571430 O\n0.703304 0.536622 0.901289 O\n0.203294 0.454488 0.265373 O\n0.203304 0.463378 0.598711 O\n0.212113 0.451980 0.928570 O\n0.296696 0.036622 0.098711 O\n0.287887 0.048020 0.428570 O\n0.296706 0.045512 0.765373 O\n0.203294 0.045512 0.265373 O\n0.203304 0.036622 0.598711 O\n0.212113 0.048020 0.928570 O\n0.296696 0.463378 0.098711 O\n0.287887 0.451980 0.428570 O\n0.296706 0.454488 0.765373 O\n0.787887 0.548020 0.071430 O\n0.796696 0.536622 0.401289 O\n0.796706 0.545512 0.734627 O\n0.703294 0.954488 0.234627 O\n0.712113 0.951980 0.571430 O\n0.703304 0.963378 0.901289 O\n0.420838 0.750000 0.008578 O\n0.421505 0.750000 0.338703 O\n0.412236 0.750000 0.673030 O\n0.087764 0.750000 0.173030 O\n0.079162 0.750000 0.508578 O\n0.078495 0.750000 0.838703 O\n0.587764 0.250000 0.326970 O\n0.578495 0.250000 0.661297 O\n0.579162 0.250000 0.991422 O\n0.921505 0.250000 0.161297 O\n0.920838 0.250000 0.491422 O\n0.912236 0.250000 0.826970 O\n",
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],
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"density": 5.424806197174896,
"density_atomic": 0.08944023834560877,
"volume": 670.8389994238629,
"volume_molar": 6.733144803046768,
"formula_full": "Ca8 Tb4 Mn12 O36",
"formula_reduced": "Ca2TbMn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -484.45137329,
"energy_per_atom": -8.074189554833334,
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"updated_at": "2021-11-28T01:34:44.459000Z",
"spacegroup": 62
},
{
"id": "mp-1206914",
"created_at": "2022-09-04T14:39:10.661001Z",
"structure_string": "Zn1 Te2\n1.0\n-2.093124 -3.625398 0.000000\n-2.093124 3.625398 0.000000\n0.000000 0.000000 -5.199143\nZn Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.666667 0.333333 0.716003 Te\n0.333333 0.666667 0.283997 Te\n",
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"elements": [
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],
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"density": 6.747026259379396,
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"volume": 78.90643212829721,
"volume_molar": 15.839521371533074,
"formula_full": "Zn1 Te2",
"formula_reduced": "ZnTe2",
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"energy": -8.54335628,
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"updated_at": "2021-11-28T01:34:42.359000Z",
"spacegroup": 164
},
{
"id": "mp-776055",
"created_at": "2022-09-04T14:39:10.661920Z",
"structure_string": "Fe3 Cu2 Sb1 P6 O24\n1.0\n8.628870 -0.026682 -0.018833\n4.322518 7.468195 -0.018833\n4.322518 2.483601 7.043154\nFe Cu Sb P O\n3 2 1 6 24\ndirect\n0.144998 0.144998 0.144998 Fe\n0.355028 0.355028 0.355028 Fe\n0.643586 0.643586 0.643586 Fe\n0.007094 0.007094 0.007094 Cu\n0.499955 0.499955 0.499955 Cu\n0.857038 0.857038 0.857038 Sb\n0.045870 0.746699 0.453724 P\n0.453724 0.045870 0.746699 P\n0.746699 0.453724 0.045870 P\n0.252677 0.539104 0.955027 P\n0.539104 0.955027 0.252677 P\n0.955027 0.252677 0.539104 P\n0.113898 0.305421 0.509046 O\n0.305421 0.509046 0.113898 O\n0.059630 0.913250 0.263531 O\n0.509046 0.113898 0.305421 O\n0.011980 0.807541 0.615378 O\n0.238848 0.584224 0.443908 O\n0.263531 0.059630 0.913250 O\n0.443908 0.238848 0.584224 O\n0.186454 0.386122 0.993369 O\n0.584224 0.443908 0.238848 O\n0.083246 0.739282 0.940630 O\n0.386122 0.993369 0.186454 O\n0.615378 0.011980 0.807541 O\n0.913250 0.263531 0.059630 O\n0.411523 0.560724 0.759057 O\n0.807541 0.615378 0.011980 O\n0.560724 0.759057 0.411523 O\n0.739282 0.940630 0.083246 O\n0.759057 0.411523 0.560724 O\n0.993369 0.186454 0.386122 O\n0.498848 0.884272 0.689020 O\n0.940630 0.083246 0.739282 O\n0.689020 0.498848 0.884272 O\n0.884272 0.689020 0.498848 O\n",
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"volume": 455.4993829394319,
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"formula_full": "Fe3 Cu2 Sb1 P6 O24",
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"energy": -267.69804145,
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"spacegroup": 146
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{
"id": "mp-1041785",
"created_at": "2022-09-04T14:39:10.662873Z",
"structure_string": "Mg4 Ag8 O16\n1.0\n5.577794 0.000189 0.001011\n-0.000419 6.343882 -0.035822\n0.002246 -0.061294 10.998132\nMg Ag O\n4 8 16\ndirect\n0.865065 0.249134 0.749947 Mg\n0.135236 0.750128 0.250139 Mg\n0.579735 0.250716 0.250278 Mg\n0.419159 0.749649 0.749675 Mg\n0.534958 0.749431 0.464787 Ag\n0.535615 0.751118 0.035409 Ag\n0.464517 0.250366 0.534926 Ag\n0.464898 0.249248 0.964839 Ag\n0.999910 0.499874 0.499969 Ag\n0.000457 0.000195 0.000108 Ag\n0.999948 0.000101 0.499906 Ag\n0.000394 0.499889 0.000113 Ag\n0.895273 0.743514 0.386164 O\n0.895733 0.757570 0.114137 O\n0.104963 0.256383 0.613833 O\n0.105383 0.242534 0.885847 O\n0.223090 0.744035 0.586033 O\n0.222348 0.756167 0.914491 O\n0.776111 0.255975 0.413946 O\n0.777799 0.244083 0.085635 O\n0.649173 0.501908 0.683797 O\n0.649309 0.997087 0.816261 O\n0.350511 0.002439 0.318571 O\n0.351048 0.498384 0.181283 O\n0.350466 0.497995 0.316151 O\n0.350390 0.002988 0.183824 O\n0.648728 0.997387 0.681463 O\n0.649783 0.501699 0.818470 O\n",
"nsites": 28,
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"volume": 389.15517704912287,
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"formula_full": "Mg4 Ag8 O16",
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},
{
"id": "mp-27760",
"created_at": "2022-09-04T14:39:10.667332Z",
"structure_string": "Pr2 Si4\n1.0\n-2.114961 2.114961 7.081787\n2.114961 -2.114961 7.081787\n2.114961 2.114961 -7.081787\nPr Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.166184 0.666184 0.500000 Si\n0.583816 0.583816 0.000000 Si\n0.333816 0.833816 0.500000 Si\n0.416184 0.416184 0.000000 Si\n",
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{
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