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{
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"formula_full": "Al4 Fe13 Si2 Sb2 O28",
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"spacegroup": 12
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{
"id": "mp-1516609",
"created_at": "2022-09-04T14:41:33.249950Z",
"structure_string": "K1 La1 Hf1 Ti1 O6\n1.0\n0.000000 -4.030408 -4.030408\n4.030408 0.000000 -4.030408\n4.030408 -4.030408 0.000000\nK La Hf Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.743935 0.256065 0.256065 O\n0.256065 0.743935 0.743935 O\n0.743935 0.256065 0.743935 O\n0.256065 0.743935 0.256065 O\n0.743935 0.743935 0.256065 O\n0.256065 0.256065 0.743935 O\n",
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"density": 6.345300478762735,
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"volume": 130.9414157484354,
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"formula_full": "K1 La1 Hf1 Ti1 O6",
"formula_reduced": "KLaHfTiO6",
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"energy": -88.64735505,
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},
{
"id": "mp-567197",
"created_at": "2022-09-04T14:41:33.254679Z",
"structure_string": "Y2 Sn2 Au2\n1.0\n2.356246 -4.081137 0.000000\n2.356246 4.081137 0.000000\n0.000000 0.000000 7.468245\nY Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.747719 Y\n0.000000 0.000000 0.247719 Y\n0.333333 0.666667 0.971960 Sn\n0.666667 0.333333 0.471960 Sn\n0.666667 0.333333 0.072610 Au\n0.333333 0.666667 0.572610 Au\n",
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{
"id": "mp-861449",
"created_at": "2022-09-04T14:41:33.267809Z",
"structure_string": "Li3 Cr3 S6 O24\n1.0\n8.317770 0.000000 0.000000\n4.150360 7.235999 0.000000\n4.116880 2.420338 7.484016\nLi Cr S O\n3 3 6 24\ndirect\n0.357585 0.350649 0.936266 Li\n0.177598 0.761539 0.629272 Li\n0.760581 0.431631 0.628663 Li\n0.160804 0.156418 0.536394 Cr\n0.642316 0.644612 0.068962 Cr\n0.846655 0.853970 0.450518 Cr\n0.042648 0.459561 0.749716 S\n0.456086 0.755907 0.747531 S\n0.753492 0.041500 0.744948 S\n0.252372 0.958952 0.245875 S\n0.541848 0.255105 0.245954 S\n0.958970 0.544560 0.245725 S\n0.107486 0.510964 0.084226 O\n0.298745 0.108206 0.085396 O\n0.003750 0.338079 0.695675 O\n0.515383 0.299828 0.079723 O\n0.023558 0.658229 0.606264 O\n0.236043 0.376001 0.762821 O\n0.370128 0.634536 0.755139 O\n0.334676 0.964951 0.697493 O\n0.640566 0.239047 0.755447 O\n0.046263 0.980818 0.296426 O\n0.279015 0.962456 0.405124 O\n0.350735 0.286345 0.395057 O\n0.655086 0.713784 0.606795 O\n0.718016 0.025344 0.602980 O\n0.968312 0.000923 0.697596 O\n0.381517 0.757397 0.235855 O\n0.674118 0.048067 0.297950 O\n0.626455 0.383514 0.235673 O\n0.756640 0.625053 0.236296 O\n0.965245 0.355384 0.403936 O\n0.483262 0.701796 0.919796 O\n0.978721 0.678454 0.297750 O\n0.701952 0.895285 0.917768 O\n0.887871 0.487434 0.918190 O\n",
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"elements": [
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],
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"density": 2.7765899193568133,
"density_atomic": 0.07992127212859378,
"volume": 450.4432805082957,
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"formula_full": "Li3 Cr3 S6 O24",
"formula_reduced": "LiCr(SO4)2",
"formula_anonymous": "ABC2D8",
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{
"id": "mp-1207368",
"created_at": "2022-09-04T14:41:50.995056Z",
"structure_string": "Sm2 Sb3 Pd1\n1.0\n15.093568 -0.000000 0.000000\n-0.000000 15.093568 0.000000\n-0.000000 0.000000 35.471372\nSm Sb Pd\n2 3 1\ndirect\n0.500000 0.500000 0.236864 Sm\n0.500000 0.500000 0.763136 Sm\n0.500000 0.500000 0.687339 Sb\n0.500000 0.500000 0.312661 Sb\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.500000 0.500000 Pd\n",
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"volume": 8080.9388108787325,
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"formula_full": "Sm2 Sb3 Pd1",
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"updated_at": "2021-11-28T01:35:27.039000Z",
"spacegroup": 123
},
{
"id": "mp-1175862",
"created_at": "2022-09-04T14:41:33.257153Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.973278 0.000000 0.000000\n-0.434055 5.943343 0.000000\n-0.271600 -0.205789 16.160341\nLi Mn Co O\n9 2 5 16\ndirect\n0.996419 0.495200 0.004603 Li\n0.496463 0.759537 0.129264 Li\n0.001435 0.006038 0.245140 Li\n0.501988 0.249094 0.873123 Li\n0.999081 0.998540 0.751060 Li\n0.500414 0.750125 0.624135 Li\n0.000163 0.502080 0.497753 Li\n0.501016 0.249906 0.374159 Li\n0.507332 0.240953 0.128418 Li\n0.997053 0.005847 0.004134 Mn\n0.500188 0.249914 0.624621 Mn\n0.003256 0.491273 0.244938 Co\n0.498314 0.750225 0.373480 Co\n0.002219 0.996245 0.498565 Co\n0.997496 0.502198 0.750866 Co\n0.490884 0.752457 0.874483 Co\n0.474594 0.776869 0.995008 O\n0.005676 0.996367 0.115932 O\n0.528779 0.270334 0.251153 O\n0.026150 0.514273 0.870801 O\n0.527130 0.262514 0.746553 O\n0.028519 0.003985 0.618914 O\n0.527258 0.759222 0.492883 O\n0.025752 0.514435 0.365337 O\n0.523076 0.219849 0.999555 O\n0.998152 0.504198 0.137208 O\n0.476387 0.736794 0.256240 O\n0.969304 0.984537 0.879955 O\n0.475209 0.736965 0.756384 O\n0.971771 0.495643 0.631279 O\n0.473343 0.238496 0.503086 O\n0.975180 0.985885 0.380971 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1272466",
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"structure_string": "Zn4 Co4 O8\n1.0\n4.626446 -2.671079 -0.073059\n-0.091825 3.538302 5.016793\n-3.110170 -1.689624 5.016791\nZn Co O\n4 4 8\ndirect\n0.999995 0.999993 0.000018 Zn\n0.499986 0.250025 0.749999 Zn\n0.000006 0.499981 0.500007 Zn\n0.500015 0.750001 0.249975 Zn\n0.500001 0.249799 0.250201 Co\n0.000000 0.500210 0.999789 Co\n0.500000 0.749764 0.750235 Co\n0.000001 0.000226 0.499774 Co\n0.236589 0.374631 0.374319 O\n0.736564 0.624309 0.124618 O\n0.236588 0.874609 0.874318 O\n0.736569 0.124306 0.624601 O\n0.763409 0.125679 0.125368 O\n0.263437 0.375382 0.875693 O\n0.763413 0.625685 0.625392 O\n0.263429 0.875401 0.375693 O\n",
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{
"id": "mp-550172",
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"structure_string": "Sn2 O4\n1.0\n3.240898 0.000000 0.000000\n0.000000 4.788004 0.000000\n0.000000 0.000000 4.866582\nSn O\n2 4\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.291855 0.321042 O\n0.500000 0.791855 0.178958 O\n0.500000 0.208145 0.821042 O\n0.000000 0.708145 0.678958 O\n",
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{
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{
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{
"id": "mp-550547",
"created_at": "2022-09-04T14:41:33.311439Z",
"structure_string": "K4 C1 O4\n1.0\n3.889811 4.101805 0.000000\n-3.889811 4.101805 0.000000\n0.000000 2.697390 5.904264\nK C O\n4 1 4\ndirect\n0.026629 0.564464 0.097648 K\n0.931299 0.427317 0.625648 K\n0.427317 0.931299 0.625648 K\n0.564464 0.026629 0.097648 K\n0.019425 0.019425 0.413132 C\n0.205518 0.205518 0.360522 O\n0.824894 0.124516 0.325498 O\n0.915902 0.915902 0.667381 O\n0.124516 0.824894 0.325498 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"C",
"O"
],
"chemical_system": "C-K-O",
"density": 2.0482772920948054,
"density_atomic": 0.04776867944265567,
"volume": 188.4079716041581,
"volume_molar": 12.606881392292477,
"formula_full": "K4 C1 O4",
"formula_reduced": "K4CO4",
"formula_anonymous": "AB4C4",
"energy": -47.55981006,
"energy_per_atom": -5.28442334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.81181006,
"band_gap": 0.908,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.256000Z",
"spacegroup": 8
},
{
"id": "mp-7834",
"created_at": "2022-09-04T14:41:33.318477Z",
"structure_string": "Ta1 Se2\n1.0\n6.989928 -1.739684 0.000000\n6.989928 1.739684 0.000000\n6.556947 0.000000 2.981951\nTa Se\n1 2\ndirect\n0.999753 0.999753 0.999753 Ta\n0.747630 0.747630 0.747630 Se\n0.585617 0.585617 0.585617 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ta",
"Se"
],
"chemical_system": "Se-Ta",
"density": 7.759003238706576,
"density_atomic": 0.04136639596258075,
"volume": 72.52263413795446,
"volume_molar": 14.558050368824768,
"formula_full": "Ta1 Se2",
"formula_reduced": "TaSe2",
"formula_anonymous": "AB2",
"energy": -22.23606093,
"energy_per_atom": -7.41202031,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.29206093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4330089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.069000Z",
"spacegroup": 160
}
]
}