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{
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{
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{
"id": "mp-567207",
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{
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{
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{
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"structure_string": "Te2 Mo2 W2 Se6\n1.0\n1.691504 -2.929771 0.000000\n1.691504 2.929771 0.000000\n0.000000 0.000000 38.473924\nTe Mo W Se\n2 2 2 6\ndirect\n0.333333 0.666667 0.706653 Te\n0.333333 0.666667 0.608428 Te\n0.333333 0.666667 0.469648 Mo\n0.666667 0.333333 0.281800 Mo\n0.333333 0.666667 0.093916 W\n0.666667 0.333333 0.657560 W\n0.333333 0.666667 0.324786 Se\n0.666667 0.333333 0.050758 Se\n0.666667 0.333333 0.426677 Se\n0.666667 0.333333 0.137082 Se\n0.666667 0.333333 0.512639 Se\n0.333333 0.666667 0.238802 Se\n",
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{
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{
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"id": "mp-768598",
"created_at": "2022-09-04T14:45:18.449021Z",
"structure_string": "Na8 Ni4 C4 S4 O28\n1.0\n0.161389 0.000048 5.254145\n9.004788 6.682338 0.044898\n-9.004663 6.682174 -0.044799\nNa Ni C S O\n8 4 4 4 28\ndirect\n0.230735 0.605801 0.391804 Na\n0.230766 0.105781 0.891783 Na\n0.230719 0.358226 0.144217 Na\n0.230787 0.858181 0.644181 Na\n0.769283 0.641767 0.855764 Na\n0.769194 0.141807 0.355794 Na\n0.769279 0.394193 0.608181 Na\n0.769195 0.894209 0.108208 Na\n0.777654 0.052274 0.697900 Ni\n0.222407 0.947824 0.302227 Ni\n0.777333 0.552256 0.197731 Ni\n0.222749 0.447775 0.802305 Ni\n0.722334 0.417271 0.332741 C\n0.722379 0.917184 0.832761 C\n0.277665 0.582726 0.667243 C\n0.277584 0.082813 0.167209 C\n0.723891 0.336763 0.913235 S\n0.723795 0.836800 0.413234 S\n0.276110 0.663257 0.086773 S\n0.276223 0.163201 0.586779 S\n0.310036 0.151912 0.098073 O\n0.310039 0.651842 0.598138 O\n0.689954 0.848067 0.901932 O\n0.689933 0.348136 0.401856 O\n0.947182 0.446738 0.303266 O\n0.947262 0.946633 0.803373 O\n0.052826 0.553242 0.696742 O\n0.052715 0.053367 0.196626 O\n0.531293 0.467014 0.282935 O\n0.531361 0.966977 0.783001 O\n0.468726 0.532983 0.717052 O\n0.468647 0.033028 0.216998 O\n0.157462 0.588962 0.161087 O\n0.157597 0.088954 0.661101 O\n0.842567 0.411026 0.838900 O\n0.842382 0.911043 0.338883 O\n0.438461 0.347936 0.902123 O\n0.438294 0.848046 0.402080 O\n0.561555 0.652052 0.097875 O\n0.561663 0.151940 0.597899 O\n0.805202 0.203766 0.866218 O\n0.805050 0.703786 0.366136 O\n0.805379 0.383792 0.046214 O\n0.805387 0.883807 0.546209 O\n0.194640 0.616187 0.953776 O\n0.194587 0.116202 0.453794 O\n0.194783 0.796248 0.133791 O\n0.194933 0.296205 0.633852 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Ni",
"C",
"S",
"O"
],
"chemical_system": "C-Na-Ni-O-S",
"density": 2.7394599216558677,
"density_atomic": 0.07592451835859255,
"volume": 632.2068422389633,
"volume_molar": 7.9317470695794805,
"formula_full": "Na8 Ni4 C4 S4 O28",
"formula_reduced": "Na2NiCSO7",
"formula_anonymous": "ABCD2E7",
"energy": -319.01923531,
"energy_per_atom": -6.646234068958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.61923531,
"band_gap": 2.6726,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.148000Z",
"spacegroup": 11
}
]
}