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{
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{
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{
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{
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{
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"structure_string": "Mg8 Si14\n1.0\n4.620362 0.000000 0.000000\n0.000000 6.148912 0.000000\n0.000000 0.073255 13.845719\nMg Si\n8 14\ndirect\n0.000000 0.089604 0.088823 Mg\n0.000000 0.374719 0.539874 Mg\n0.500000 0.983547 0.726011 Mg\n0.500000 0.584586 0.321810 Mg\n0.000000 0.563248 0.172985 Mg\n0.500000 0.579506 0.861002 Mg\n0.500000 0.716675 0.541182 Mg\n0.500000 0.114721 0.420021 Mg\n0.000000 0.307313 0.916212 Si\n0.000000 0.683226 0.979175 Si\n0.500000 0.795343 0.045106 Si\n0.500000 0.168573 0.966067 Si\n0.000000 0.752712 0.426194 Si\n0.000000 0.958879 0.579175 Si\n0.000000 0.893271 0.833815 Si\n0.500000 0.972344 0.206637 Si\n0.000000 0.329829 0.346390 Si\n0.000000 0.258074 0.743320 Si\n0.500000 0.419815 0.680306 Si\n0.500000 0.336067 0.126442 Si\n0.000000 0.961364 0.282124 Si\n0.000000 0.660232 0.693729 Si\n",
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{
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{
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"id": "mp-1344756",
"created_at": "2022-09-04T14:45:43.438037Z",
"structure_string": "Mg8 Si14\n1.0\n3.991513 0.000000 0.000000\n-0.153149 6.868570 0.000000\n-1.632063 -3.470039 14.341494\nMg Si\n8 14\ndirect\n0.214666 0.700510 0.065440 Mg\n0.390010 0.151136 0.493742 Mg\n0.975853 0.233171 0.648809 Mg\n0.822427 0.046741 0.342271 Mg\n0.259097 0.119714 0.157447 Mg\n0.657902 0.756455 0.897209 Mg\n0.910978 0.802187 0.580778 Mg\n0.860909 0.496990 0.421026 Mg\n0.716261 0.367481 0.035514 Si\n0.683042 0.000158 0.037630 Si\n0.174472 0.409723 0.935273 Si\n0.139974 0.071550 0.904216 Si\n0.367134 0.796257 0.445701 Si\n0.435786 0.488720 0.560000 Si\n0.577729 0.152335 0.796380 Si\n0.773931 0.801410 0.196862 Si\n0.311851 0.358146 0.299591 Si\n0.107902 0.645191 0.778012 Si\n0.453481 0.929139 0.692268 Si\n0.769596 0.441186 0.190797 Si\n0.320553 0.725217 0.296339 Si\n0.569180 0.506563 0.721068 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4817610149082747,
"density_atomic": 0.055953132925888716,
"volume": 393.18620512527036,
"volume_molar": 10.762830327975507,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -77.52583023,
"energy_per_atom": -3.523901374090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.51983023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.463000Z",
"spacegroup": 1
},
{
"id": "mp-1074856",
"created_at": "2022-09-04T14:45:35.518062Z",
"structure_string": "Mg14 Si8\n1.0\n5.379307 0.000000 0.000000\n-0.389354 6.050589 0.000000\n-2.259112 -2.467374 13.420391\nMg Si\n14 8\ndirect\n0.312062 0.960631 0.202953 Mg\n0.222651 0.503585 0.266807 Mg\n0.925503 0.892154 0.362164 Mg\n0.731520 0.334185 0.333210 Mg\n0.985715 0.500296 0.038333 Mg\n0.230722 0.905323 0.579812 Mg\n0.165759 0.352996 0.837177 Mg\n0.393112 0.432695 0.656894 Mg\n0.481180 0.249030 0.049361 Mg\n0.480907 0.734776 0.010141 Mg\n0.979021 0.976389 0.980854 Mg\n0.317798 0.871418 0.805934 Mg\n0.822191 0.225938 0.548547 Mg\n0.658860 0.684960 0.512116 Mg\n0.672786 0.213853 0.863983 Si\n0.807799 0.019189 0.166376 Si\n0.714132 0.612861 0.189499 Si\n0.909322 0.619951 0.695665 Si\n0.707293 0.598290 0.843314 Si\n0.434183 0.967960 0.402224 Si\n0.268173 0.331862 0.448781 Si\n0.775650 0.004210 0.702125 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.147697108126066,
"density_atomic": 0.05036554384744494,
"volume": 436.8065609821876,
"volume_molar": 11.956866341482991,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -64.09455905,
"energy_per_atom": -2.913389047727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.66255905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.482000Z",
"spacegroup": 1
}
]
}