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{
"id": "mp-560190",
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{
"id": "mp-11471",
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"structure_string": "Sc1 Hg1\n1.0\n3.528488 0.000000 0.000000\n0.000000 3.528488 0.000000\n0.000000 0.000000 3.528488\nSc Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "mp-866121",
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"structure_string": "V3 Os1\n1.0\n0.000000 3.000593 3.000593\n3.000593 0.000000 3.000593\n3.000593 3.000593 0.000000\nV Os\n3 1\ndirect\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Os\n",
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{
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"structure_string": "K1 Rb3\n1.0\n7.019450 0.000000 0.000000\n0.000000 7.019450 0.000000\n0.000000 0.000000 7.019450\nK Rb\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n",
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{
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"structure_string": "Pd4 F8\n1.0\n5.369947 0.000000 0.000000\n0.000000 5.369947 0.000000\n0.000000 0.000000 5.369947\nPd F\n4 8\ndirect\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.342827 0.157173 0.842827 F\n0.157173 0.842827 0.342827 F\n0.842827 0.342827 0.157173 F\n0.657173 0.657173 0.657173 F\n0.342827 0.342827 0.342827 F\n0.157173 0.657173 0.842827 F\n0.842827 0.157173 0.657173 F\n0.657173 0.842827 0.157173 F\n",
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{
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{
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"structure_string": "Mg6 Bi2\n1.0\n3.281736 -5.684133 0.000000\n3.281736 5.684133 0.000000\n0.000000 0.000000 5.323466\nMg Bi\n6 2\ndirect\n0.678445 0.839223 0.750000 Mg\n0.160777 0.321555 0.750000 Mg\n0.160777 0.839223 0.750000 Mg\n0.839223 0.678445 0.250000 Mg\n0.839223 0.160777 0.250000 Mg\n0.321555 0.160777 0.250000 Mg\n0.666667 0.333333 0.750000 Bi\n0.333333 0.666667 0.250000 Bi\n",
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{
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{
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{
"id": "mp-1075360",
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"structure_string": "Mg10 Si12\n1.0\n4.354335 0.000000 0.000000\n-0.279474 7.370276 0.000000\n-0.273911 -1.613418 12.694404\nMg Si\n10 12\ndirect\n0.435771 0.991226 0.032079 Mg\n0.440961 0.934297 0.474998 Mg\n0.950724 0.653386 0.336213 Mg\n0.028219 0.508300 0.696252 Mg\n0.916041 0.820185 0.858744 Mg\n0.952858 0.277388 0.167940 Mg\n0.949091 0.270505 0.445002 Mg\n0.965836 0.073263 0.666120 Mg\n0.976236 0.258370 0.913102 Mg\n0.931080 0.654149 0.059146 Mg\n0.478746 0.375247 0.040529 Si\n0.410090 0.582973 0.901108 Si\n0.940144 0.730932 0.549978 Si\n0.446947 0.550638 0.491918 Si\n0.220459 0.038845 0.286337 Si\n0.433660 0.034917 0.821388 Si\n0.450349 0.281493 0.582817 Si\n0.476416 0.366762 0.319653 Si\n0.406071 0.585199 0.195594 Si\n0.535807 0.329815 0.770562 Si\n0.472406 0.789702 0.676953 Si\n0.682052 0.899682 0.217070 Si\n",
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"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy": -78.37157211,
"energy_per_atom": -3.5623441868181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.22357211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.547000Z",
"spacegroup": 1
},
{
"id": "mp-999124",
"created_at": "2022-09-04T14:41:28.036314Z",
"structure_string": "Tb2 Pd2\n1.0\n1.861000 -5.296447 0.000000\n1.861000 5.296447 0.000000\n0.000000 0.000000 4.630288\nTb Pd\n2 2\ndirect\n0.862978 0.137022 0.750000 Tb\n0.137022 0.862978 0.250000 Tb\n0.585572 0.414428 0.750000 Pd\n0.414428 0.585572 0.250000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Pd"
],
"chemical_system": "Pd-Tb",
"density": 9.654317343600272,
"density_atomic": 0.04382187817119233,
"volume": 91.27860710063139,
"volume_molar": 13.742315508418443,
"formula_full": "Tb2 Pd2",
"formula_reduced": "TbPd",
"formula_anonymous": "AB",
"energy": -23.27444166,
"energy_per_atom": -5.818610415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.27444166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001802,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.744000Z",
"spacegroup": 63
}
]
}