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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:46:42.667524Z",
"structure_string": "Ce1 Si3 Pt1\n1.0\n-2.158986 2.158986 4.787662\n2.158986 -2.158986 4.787662\n2.158986 2.158986 -4.787662\nCe Si Pt\n1 3 1\ndirect\n0.600457 0.600457 0.000000 Ce\n0.864802 0.364802 0.500000 Si\n0.364802 0.864802 0.500000 Si\n0.999277 0.999277 0.000000 Si\n0.250761 0.250761 0.000000 Pt\n",
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{
"id": "mp-1236862",
"created_at": "2022-09-04T14:46:42.668138Z",
"structure_string": "Tb4 Sb4 O16\n1.0\n5.409702 0.000000 0.000000\n0.000000 7.583722 0.000000\n0.000000 1.214257 7.597762\nTb Sb O\n4 4 16\ndirect\n0.723934 0.390828 0.352598 Tb\n0.276066 0.609172 0.647402 Tb\n0.776066 0.890828 0.352598 Tb\n0.223934 0.109172 0.647402 Tb\n0.767886 0.804358 0.837173 Sb\n0.232114 0.195642 0.162827 Sb\n0.267886 0.695642 0.162827 Sb\n0.732114 0.304358 0.837173 Sb\n0.904149 0.304886 0.068532 O\n0.095851 0.695114 0.931468 O\n0.378189 0.441562 0.171791 O\n0.621811 0.558438 0.828209 O\n0.121811 0.941562 0.171791 O\n0.878189 0.058438 0.828209 O\n0.595851 0.804886 0.068532 O\n0.404149 0.195114 0.931468 O\n0.974376 0.823680 0.613872 O\n0.025624 0.176320 0.386128 O\n0.474376 0.676320 0.386128 O\n0.525624 0.323680 0.613872 O\n0.513211 0.122746 0.319124 O\n0.486789 0.877254 0.680876 O\n0.986789 0.622746 0.319124 O\n0.013211 0.377254 0.680876 O\n",
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{
"id": "mp-1183444",
"created_at": "2022-09-04T14:46:42.779125Z",
"structure_string": "Ca1 Br1\n1.0\n1.958511 -3.392241 0.000000\n1.958511 3.392241 0.000000\n0.000000 0.000000 4.341034\nCa Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 Br\n",
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{
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"structure_string": "La1 Ga1 Au2\n1.0\n0.000000 3.570677 3.570677\n3.570677 0.000000 3.570677\n3.570677 3.570677 0.000000\nLa Ga Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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{
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"structure_string": "Cr3 In1 Co2 S8\n1.0\n6.227255 -3.549406 0.000000\n6.227255 3.549406 0.000000\n4.204168 0.000000 5.805340\nCr In Co S\n3 1 2 8\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 In\n0.125592 0.125592 0.125592 Co\n0.874408 0.874408 0.874408 Co\n0.258169 0.258169 0.258169 S\n0.735435 0.244053 0.244053 S\n0.244053 0.244053 0.735435 S\n0.244053 0.735435 0.244053 S\n0.741831 0.741831 0.741831 S\n0.264565 0.755947 0.755947 S\n0.755947 0.755947 0.264565 S\n0.755947 0.264565 0.755947 S\n",
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{
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"structure_string": "Ti3 Te1 Pb4 O13\n1.0\n6.442676 -3.689175 0.000000\n6.442676 3.689175 0.000000\n4.330198 0.000000 6.030545\nTi Te Pb O\n3 1 4 13\ndirect\n0.998236 0.500429 0.500429 Ti\n0.500429 0.500429 0.998236 Ti\n0.500429 0.998236 0.500429 Ti\n0.500152 0.500152 0.500152 Te\n0.492982 0.002583 0.002583 Pb\n0.002583 0.002583 0.492982 Pb\n0.002583 0.492982 0.002583 Pb\n0.001810 0.001810 0.001810 Pb\n0.181792 0.565571 0.181792 O\n0.570028 0.186061 0.570028 O\n0.181792 0.181792 0.565571 O\n0.570028 0.570028 0.186061 O\n0.565571 0.181792 0.181792 O\n0.186061 0.570028 0.570028 O\n0.815201 0.438154 0.815201 O\n0.432786 0.812252 0.432786 O\n0.815201 0.815201 0.438154 O\n0.432786 0.432786 0.812252 O\n0.438154 0.815201 0.815201 O\n0.812252 0.432786 0.432786 O\n0.874145 0.874145 0.874145 O\n",
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{
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"structure_string": "Li6 Mn1 V3 P6 O24\n1.0\n8.678959 0.000000 0.000000\n-4.186471 7.652956 0.000000\n-4.338339 -2.593378 7.180045\nLi Mn V P O\n6 1 3 6 24\ndirect\n0.401441 0.738459 0.110312 Li\n0.973670 0.039009 0.650177 Li\n0.055180 0.890721 0.262085 Li\n0.892119 0.621786 0.640072 Li\n0.130697 0.362248 0.380695 Li\n0.785986 0.347692 0.962583 Li\n0.712176 0.153813 0.350628 Mn\n0.288610 0.356848 0.146750 V\n0.283046 0.852843 0.643828 V\n0.705444 0.642913 0.847337 V\n0.516053 0.752866 0.471098 P\n0.793704 0.530941 0.249197 P\n0.791526 0.047307 0.048235 P\n0.210716 0.472132 0.751769 P\n0.197612 0.949139 0.952613 P\n0.486714 0.247893 0.524753 P\n0.357605 0.598466 0.277112 O\n0.675245 0.713422 0.619790 O\n0.599704 0.481658 0.247299 O\n0.845168 0.381571 0.283426 O\n0.659201 0.934470 0.453006 O\n0.971736 0.241711 0.075084 O\n0.771072 0.548448 0.064270 O\n0.183885 0.113609 0.991264 O\n0.406845 0.972255 0.102904 O\n0.984265 0.724935 0.401072 O\n0.157008 0.927424 0.754935 O\n0.641779 0.261776 0.477253 O\n0.373527 0.757296 0.522219 O\n0.810969 0.060722 0.236996 O\n0.026912 0.274616 0.609092 O\n0.579977 0.011142 0.885166 O\n0.825724 0.892816 0.023469 O\n0.264170 0.479927 0.948899 O\n0.015478 0.764094 0.934768 O\n0.338240 0.054151 0.518483 O\n0.152912 0.616291 0.706281 O\n0.401001 0.524686 0.740067 O\n0.332843 0.294834 0.380581 O\n0.640128 0.394070 0.723434 O\n",
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{
"id": "mp-1034896",
"created_at": "2022-09-04T14:46:42.404516Z",
"structure_string": "Mg14 Zn1 Si1 O16\n1.0\n8.591912 0.000000 0.000000\n0.000000 8.591912 0.000000\n0.000000 0.000000 4.295472\nMg Zn Si O\n14 1 1 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.249851 0.500000 Mg\n-0.000000 0.750149 0.500000 Mg\n0.500000 0.246965 0.500000 Mg\n0.500000 0.753035 0.500000 Mg\n0.249851 0.000000 0.500000 Mg\n0.246965 0.500000 0.500000 Mg\n0.750149 0.000000 0.500000 Mg\n0.753035 0.500000 0.500000 Mg\n0.248645 0.248645 -0.000000 Mg\n0.248645 0.751355 -0.000000 Mg\n0.751355 0.248645 0.000000 Mg\n0.751355 0.751355 0.000000 Mg\n-0.000000 -0.000000 -0.000000 Zn\n0.500000 0.500000 -0.000000 Si\n0.252009 -0.000000 -0.000000 O\n0.239323 0.500000 -0.000000 O\n0.747991 0.000000 -0.000000 O\n0.760677 0.500000 -0.000000 O\n0.250425 0.250425 0.500000 O\n0.250425 0.749575 0.500000 O\n0.749575 0.250425 0.500000 O\n0.749575 0.749575 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.252009 0.000000 O\n-0.000000 0.747991 0.000000 O\n0.500000 0.239323 0.000000 O\n0.500000 0.760677 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Zn",
"density": 3.6120467187281853,
"density_atomic": 0.10091586459778974,
"volume": 317.0958315378776,
"volume_molar": 5.967486662282331,
"formula_full": "Mg14 Zn1 Si1 O16",
"formula_reduced": "Mg14ZnSiO16",
"formula_anonymous": "ABC14D16",
"energy": -197.91792359,
"energy_per_atom": -6.1849351121875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.92592359,
"band_gap": 4.4741,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.656000Z",
"spacegroup": 123
}
]
}