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{
"id": "mp-867266",
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{
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{
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{
"id": "mp-1036323",
"created_at": "2022-09-04T14:43:18.173167Z",
"structure_string": "Ba1 Ca1 Mg14 O16\n1.0\n4.528960 0.000000 0.000000\n0.000000 8.746448 0.000000\n0.000000 0.000000 8.972139\nBa Ca Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.240249 Mg\n0.500000 0.000000 0.759751 Mg\n0.500000 0.500000 0.248564 Mg\n0.500000 0.500000 0.751436 Mg\n0.500000 0.257934 0.000000 Mg\n0.500000 0.264351 0.500000 Mg\n0.500000 0.742066 0.000000 Mg\n0.500000 0.735649 0.500000 Mg\n0.000000 0.261063 0.244258 Mg\n0.000000 0.261063 0.755742 Mg\n0.000000 0.738937 0.244258 Mg\n0.000000 0.738937 0.755742 Mg\n0.000000 0.266871 0.000000 O\n0.000000 0.281716 0.500000 O\n0.000000 0.733129 0.000000 O\n0.000000 0.718284 0.500000 O\n0.500000 0.251266 0.249353 O\n0.500000 0.251266 0.750647 O\n0.500000 0.748734 0.249353 O\n0.500000 0.748734 0.750647 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.233514 O\n0.000000 0.000000 0.766486 O\n0.000000 0.500000 0.244415 O\n0.000000 0.500000 0.755585 O\n",
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{
"id": "mp-642736",
"created_at": "2022-09-04T14:43:18.175825Z",
"structure_string": "K6 H10 Pd2\n1.0\n7.406331 0.000000 0.000000\n0.000000 7.406331 0.000000\n0.000000 0.000000 5.882536\nK H Pd\n6 10 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.181738 0.681738 0.500000 K\n0.818262 0.318262 0.500000 K\n0.681738 0.818262 0.500000 K\n0.318262 0.181738 0.500000 K\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.500000 H\n0.614097 0.114097 0.803137 H\n0.385903 0.885903 0.803137 H\n0.114097 0.385903 0.803137 H\n0.885903 0.614097 0.803137 H\n0.385903 0.885903 0.196863 H\n0.614097 0.114097 0.196863 H\n0.885903 0.614097 0.196863 H\n0.114097 0.385903 0.196863 H\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:43:18.177022Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n4.072916 12.477299 0.000000\n-4.072916 12.477299 0.000000\n0.000000 12.392076 4.797152\nLi Cr P O\n4 4 8 28\ndirect\n0.238947 0.015876 0.396397 Li\n0.761053 0.984124 0.603603 Li\n0.984124 0.761053 0.103603 Li\n0.015876 0.238947 0.896397 Li\n0.874119 0.401890 0.363113 Cr\n0.598110 0.125881 0.136887 Cr\n0.401890 0.874119 0.863113 Cr\n0.125881 0.598110 0.636887 Cr\n0.751900 0.908689 0.976321 P\n0.248100 0.091311 0.023679 P\n0.666168 0.583813 0.178331 P\n0.416187 0.333832 0.321669 P\n0.908689 0.751900 0.476321 P\n0.583813 0.666168 0.678331 P\n0.091311 0.248100 0.523679 P\n0.333832 0.416187 0.821669 P\n0.909694 0.725346 0.048185 O\n0.334665 0.189004 0.604255 O\n0.891028 0.071368 0.657915 O\n0.928632 0.108972 0.842085 O\n0.071368 0.891028 0.157915 O\n0.108972 0.928632 0.342085 O\n0.665335 0.810996 0.395745 O\n0.725346 0.909694 0.548185 O\n0.559254 0.464638 0.620353 O\n0.018233 0.574992 0.606454 O\n0.796506 0.611378 0.613773 O\n0.214605 0.605539 0.697897 O\n0.394461 0.785395 0.802103 O\n0.535362 0.440746 0.879647 O\n0.388622 0.203494 0.886227 O\n0.440746 0.535362 0.379647 O\n0.810996 0.665335 0.895745 O\n0.090306 0.274654 0.951815 O\n0.425008 0.981767 0.893546 O\n0.189004 0.334665 0.104255 O\n0.574992 0.018233 0.106454 O\n0.611378 0.796506 0.113773 O\n0.464638 0.559254 0.120353 O\n0.605539 0.214605 0.197897 O\n0.785395 0.394461 0.302103 O\n0.203494 0.388622 0.386227 O\n0.981767 0.425008 0.393546 O\n0.274654 0.090306 0.451815 O\n",
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{
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{
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{
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{
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"total_magnetization": 7.55e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.363000Z",
"spacegroup": 194
},
{
"id": "mp-1106222",
"created_at": "2022-09-04T14:43:18.201641Z",
"structure_string": "Zn4 Si2 H2 O10\n1.0\n0.000000 0.000000 -5.165759\n-4.229703 5.455413 -2.582879\n4.229703 5.455413 -2.582879\nZn Si H O\n4 2 2 10\ndirect\n0.159117 0.632800 0.046113 Zn\n0.838030 0.367200 0.953887 Zn\n0.159117 0.046113 0.632800 Zn\n0.838030 0.953887 0.367200 Zn\n0.637324 0.854811 0.854811 Si\n0.346945 0.145189 0.145189 Si\n0.807297 0.614794 0.385206 H\n0.807297 0.385206 0.614794 H\n0.566849 0.635098 0.955646 O\n0.157593 0.364902 0.044354 O\n0.566849 0.955646 0.635098 O\n0.157593 0.044354 0.364902 O\n0.972351 0.833823 0.833823 O\n0.639997 0.166177 0.166177 O\n0.940540 0.698624 0.301376 O\n0.940540 0.301376 0.698624 O\n0.407909 0.000000 0.000000 O\n0.515124 0.500000 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Zn",
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si-Zn",
"density": 3.342127205419386,
"density_atomic": 0.0755041566200619,
"volume": 238.39747115614156,
"volume_molar": 7.975906267390693,
"formula_full": "Zn4 Si2 H2 O10",
"formula_reduced": "Zn2SiHO5",
"formula_anonymous": "ABC2D5",
"energy": -107.92125483,
"energy_per_atom": -5.995625268333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.05125483,
"band_gap": 0.1073,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999371,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.291000Z",
"spacegroup": 44
},
{
"id": "mp-753644",
"created_at": "2022-09-04T14:43:18.194054Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n2.943721 -2.833630 -3.974800\n2.944025 8.499781 -3.973802\n2.943872 2.833794 3.974799\nLi V Si O\n4 4 4 16\ndirect\n0.999958 0.999997 0.999961 Li\n0.500050 0.499999 0.000053 Li\n0.749998 0.249999 0.000008 Li\n0.250002 0.750001 0.000004 Li\n0.750002 0.749986 0.000047 V\n0.750062 0.250002 0.500044 V\n0.249915 0.250002 0.999909 V\n0.249983 0.750005 0.499955 V\n0.183673 0.433715 0.382426 Si\n0.683861 0.933724 0.382640 Si\n0.816153 0.566291 0.617381 Si\n0.316354 0.066283 0.617559 Si\n0.641525 0.624713 0.267517 O\n0.141711 0.124626 0.267692 O\n0.892233 0.375291 0.266265 O\n0.392327 0.875374 0.266364 O\n0.107675 0.624621 0.733638 O\n0.607774 0.124711 0.733748 O\n0.358275 0.375375 0.732298 O\n0.858481 0.875283 0.732497 O\n0.125833 0.616360 0.257383 O\n0.626242 0.116365 0.257794 O\n0.366110 0.376078 0.257395 O\n0.866515 0.876077 0.257804 O\n0.873733 0.383647 0.742189 O\n0.374172 0.883640 0.742629 O\n0.633495 0.623918 0.742203 O\n0.133888 0.123916 0.742598 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.7559029202897865,
"density_atomic": 0.10557756747072433,
"volume": 265.207853058029,
"volume_molar": 5.703996506331596,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -223.24557829,
"energy_per_atom": -7.9730563675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.45357829,
"band_gap": 0.8512999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.474000Z",
"spacegroup": 74
}
]
}