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{
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{
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{
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{
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{
"id": "mp-1096385",
"created_at": "2022-09-04T14:45:03.364920Z",
"structure_string": "Na2 Hg1 Te1\n1.0\n-5.993927 6.307993 8.475472\n5.993927 -6.307993 8.475472\n5.993927 6.307993 -8.475472\nNa Hg Te\n2 1 1\ndirect\n0.217386 0.000000 0.217386 Na\n0.782614 0.000000 0.782614 Na\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Te\n",
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{
"id": "mp-1183439",
"created_at": "2022-09-04T14:44:57.187691Z",
"structure_string": "Bi1 Pt3\n1.0\n4.186495 0.000000 0.000000\n0.000000 4.186495 0.000000\n0.000000 0.000000 4.186495\nBi Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
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{
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"structure_string": "Cs2 Ti2 I6\n1.0\n4.171573 -7.225377 0.000000\n4.171573 7.225377 0.000000\n0.000000 0.000000 6.995669\nCs Ti I\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.841452 0.158548 0.750000 I\n0.682904 0.841452 0.250000 I\n0.158548 0.841452 0.250000 I\n0.317096 0.158548 0.750000 I\n0.841452 0.682904 0.750000 I\n0.158548 0.317096 0.250000 I\n",
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{
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"structure_string": "Ni8 Mo12 C2 N2\n1.0\n4.720392 -4.734489 0.000000\n4.720392 4.734489 0.000000\n0.000000 0.000000 6.681973\nNi Mo C N\n8 12 2 2\ndirect\n0.568236 0.817544 0.557023 Ni\n0.431764 0.182456 0.057023 Ni\n0.067742 0.681836 0.192795 Ni\n0.932258 0.318164 0.692795 Ni\n0.182456 0.431764 0.942977 Ni\n0.681836 0.067742 0.807205 Ni\n0.817544 0.568236 0.442977 Ni\n0.318164 0.932258 0.307205 Ni\n0.701364 0.874403 0.174267 Mo\n0.298636 0.125597 0.674267 Mo\n0.200094 0.624413 0.575676 Mo\n0.799906 0.375587 0.075676 Mo\n0.452033 0.547967 0.250000 Mo\n0.949756 0.949756 0.500000 Mo\n0.050244 0.050244 0.000000 Mo\n0.547967 0.452033 0.750000 Mo\n0.375587 0.799906 0.924324 Mo\n0.125597 0.298636 0.325733 Mo\n0.624413 0.200094 0.424324 Mo\n0.874403 0.701364 0.825733 Mo\n0.873532 0.126468 0.250000 C\n0.126468 0.873532 0.750000 C\n0.376429 0.376429 0.500000 N\n0.623571 0.623571 0.000000 N\n",
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{
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"structure_string": "Ba2 Mn8 O14\n1.0\n3.307601 -5.728934 0.000000\n3.307601 5.728934 0.000000\n0.000000 0.000000 10.828097\nBa Mn O\n2 8 14\ndirect\n0.666667 0.333333 0.463840 Ba\n0.333333 0.666667 0.963840 Ba\n0.830593 0.169407 0.191364 Mn\n0.661187 0.830593 0.691364 Mn\n0.169407 0.338813 0.691364 Mn\n0.830593 0.661187 0.191364 Mn\n0.338813 0.169407 0.191364 Mn\n0.169407 0.830593 0.691364 Mn\n0.000000 0.000000 0.447425 Mn\n0.000000 0.000000 0.947425 Mn\n0.854986 0.145014 0.012919 O\n0.709971 0.854986 0.512919 O\n0.145014 0.290029 0.512919 O\n0.854986 0.709971 0.012919 O\n0.290029 0.145014 0.012919 O\n0.145014 0.854986 0.512919 O\n0.000000 0.000000 0.761500 O\n0.000000 0.000000 0.261500 O\n0.524079 0.475921 0.256146 O\n0.048158 0.524079 0.756146 O\n0.475921 0.951842 0.756146 O\n0.524079 0.048158 0.256146 O\n0.475921 0.524079 0.756146 O\n0.951842 0.475921 0.256146 O\n",
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{
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{
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"structure_string": "Mg10 Si18\n1.0\n6.676177 0.000000 0.000000\n2.792918 6.338669 0.000000\n3.215322 2.325678 13.052862\nMg Si\n10 18\ndirect\n0.262277 0.434360 0.302141 Mg\n0.758961 0.731665 0.552860 Mg\n0.999007 0.136295 0.476554 Mg\n0.168420 0.699670 0.634273 Mg\n0.584825 0.604256 0.401529 Mg\n0.316789 0.284165 0.538166 Mg\n0.385249 0.746165 0.939818 Mg\n0.575536 0.302950 0.073841 Mg\n0.715370 0.013228 0.870722 Mg\n0.194027 0.120764 0.107817 Mg\n0.014574 0.381994 0.917519 Si\n0.067809 0.548331 0.118068 Si\n0.064829 0.101993 0.691825 Si\n0.911055 0.990848 0.312991 Si\n0.735860 0.031478 0.657774 Si\n0.509555 0.947202 0.222012 Si\n0.551910 0.536843 0.751781 Si\n0.586440 0.581878 0.191756 Si\n0.428244 0.916711 0.737747 Si\n0.533185 0.017580 0.385402 Si\n0.891940 0.897290 0.159505 Si\n0.996666 0.035692 0.982443 Si\n0.940798 0.438408 0.746758 Si\n0.905802 0.351502 0.277360 Si\n0.383665 0.374288 0.907508 Si\n0.773225 0.651778 0.015468 Si\n0.144807 0.721914 0.428792 Si\n0.599114 0.400540 0.597762 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.250405994492202,
"density_atomic": 0.050690475919171876,
"volume": 552.3720085928409,
"volume_molar": 11.88022138439292,
"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
"formula_anonymous": "A5B9",
"energy": -108.50272198,
"energy_per_atom": -3.875097213571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.78072198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.298000Z",
"spacegroup": 1
}
]
}