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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": "Sc4 Ge6 Ru7\n1.0\n-4.081136 4.081136 4.081136\n4.081136 -4.081136 4.081136\n4.081136 4.081136 -4.081136\nSc Ge Ru\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.690939 0.690939 0.000000 Ge\n0.309061 0.000000 0.309061 Ge\n0.000000 0.309061 0.309061 Ge\n0.309061 0.309061 0.000000 Ge\n0.690938 0.000000 0.690939 Ge\n0.000000 0.690939 0.690939 Ge\n0.750000 0.250000 0.500000 Ru\n0.750000 0.500000 0.250000 Ru\n0.500000 0.250000 0.750000 Ru\n0.250000 0.500000 0.750000 Ru\n0.250000 0.750000 0.500000 Ru\n0.500000 0.750000 0.250000 Ru\n0.000000 0.000000 0.000000 Ru\n",
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{
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{
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"structure_string": "Na16 Bi8 O20\n1.0\n5.658842 0.000000 0.000000\n0.000000 9.864903 0.000000\n0.000000 0.000000 14.799731\nNa Bi O\n16 8 20\ndirect\n0.481770 0.857054 0.023651 Na\n0.018230 0.642946 0.023651 Na\n0.250000 0.750000 0.194362 Na\n0.500000 0.078016 0.250000 Na\n0.000000 0.421984 0.250000 Na\n0.750000 0.750000 0.305638 Na\n0.981770 0.642946 0.476349 Na\n0.518230 0.857054 0.476349 Na\n0.481770 0.142946 0.523651 Na\n0.018230 0.357054 0.523651 Na\n0.250000 0.250000 0.694362 Na\n0.000000 0.578016 0.750000 Na\n0.500000 0.921984 0.750000 Na\n0.750000 0.250000 0.805638 Na\n0.981770 0.357054 0.976349 Na\n0.518230 0.142946 0.976349 Na\n0.530377 0.454693 0.116537 Bi\n0.969623 0.045307 0.116537 Bi\n0.030377 0.045307 0.383463 Bi\n0.469623 0.454693 0.383463 Bi\n0.530377 0.545307 0.616537 Bi\n0.969623 0.954693 0.616537 Bi\n0.030377 0.954693 0.883463 Bi\n0.469623 0.545307 0.883463 Bi\n0.052781 0.867793 0.045803 O\n0.447219 0.632207 0.045803 O\n0.897646 0.464571 0.112172 O\n0.602354 0.035429 0.112172 O\n0.000000 0.926137 0.250000 O\n0.500000 0.573863 0.250000 O\n0.102354 0.464571 0.387828 O\n0.397646 0.035429 0.387828 O\n0.552781 0.632207 0.454197 O\n0.947219 0.867793 0.454197 O\n0.052781 0.132207 0.545803 O\n0.447219 0.367793 0.545803 O\n0.602354 0.964571 0.612172 O\n0.897646 0.535429 0.612172 O\n0.000000 0.073863 0.750000 O\n0.500000 0.426137 0.750000 O\n0.102354 0.535429 0.887828 O\n0.397646 0.964571 0.887828 O\n0.552781 0.367793 0.954197 O\n0.947219 0.132207 0.954197 O\n",
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{
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{
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{
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"id": "mp-37024",
"created_at": "2022-09-04T14:42:08.117555Z",
"structure_string": "Ho10 Ti6 O27\n1.0\n3.626281 6.449435 0.000000\n-3.626281 6.449435 0.000000\n0.000000 4.397213 11.700368\nHo Ti O\n10 6 27\ndirect\n0.519007 0.519007 0.995952 Ho\n0.745024 0.745024 0.235308 Ho\n0.259039 0.749374 0.252528 Ho\n0.249660 0.249660 0.768172 Ho\n0.515698 0.515698 0.503366 Ho\n0.749374 0.259039 0.252528 Ho\n0.771914 0.278856 0.731624 Ho\n0.257750 0.257750 0.274031 Ho\n0.278856 0.771914 0.731624 Ho\n0.981980 0.981980 0.990500 Ho\n0.020136 0.495147 0.005068 Ti\n0.495147 0.020136 0.005068 Ti\n0.007384 0.519096 0.493631 Ti\n0.519096 0.007384 0.493631 Ti\n0.747869 0.747869 0.756170 Ti\n0.001296 0.001296 0.506017 Ti\n0.609209 0.027299 0.316287 O\n0.790418 0.790418 0.042995 O\n0.834971 0.278659 0.064074 O\n0.027299 0.609209 0.316287 O\n0.143984 0.678752 0.477521 O\n0.435991 0.435991 0.185706 O\n0.267196 0.267196 0.455382 O\n0.920605 0.556572 0.863181 O\n0.278659 0.834971 0.064074 O\n0.058649 0.058649 0.340985 O\n0.422339 0.996894 0.165626 O\n0.569310 0.569310 0.315529 O\n0.283660 0.879816 0.538112 O\n0.678752 0.143984 0.477521 O\n0.556572 0.920605 0.863181 O\n0.431484 0.431484 0.689638 O\n0.627977 0.197962 0.943016 O\n0.906674 0.906674 0.674786 O\n0.696350 0.696350 0.497044 O\n0.996894 0.422339 0.165626 O\n0.879816 0.283660 0.538112 O\n0.586096 0.586096 0.795927 O\n0.064859 0.064859 0.810839 O\n0.972792 0.466360 0.660500 O\n0.197962 0.627977 0.943016 O\n0.466360 0.972792 0.660500 O\n0.238395 0.238395 0.951815 O\n",
"nsites": 43,
"nelements": 3,
"elements": [
"Ho",
"Ti",
"O"
],
"chemical_system": "Ho-O-Ti",
"density": 7.186341111811474,
"density_atomic": 0.07856983008176727,
"volume": 547.2838614421095,
"volume_molar": 7.664698719257488,
"formula_full": "Ho10 Ti6 O27",
"formula_reduced": "Ho10Ti6O27",
"formula_anonymous": "A6B10C27",
"energy": -389.1920890299999,
"energy_per_atom": -9.050978814651161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.64308903,
"band_gap": 2.2710000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.478000Z",
"spacegroup": 8
}
]
}