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{
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{
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{
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{
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.70571226,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9359728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.637000Z",
"spacegroup": 38
},
{
"id": "mp-1207439",
"created_at": "2022-09-04T14:44:52.504430Z",
"structure_string": "Zr5 Zn39\n1.0\n0.000000 -8.602635 0.000000\n6.401781 -4.301317 -6.236184\n6.383589 -4.301317 6.271772\nZr Zn\n5 39\ndirect\n0.571838 0.647844 0.208480 Zr\n0.428162 0.352156 0.791520 Zr\n0.000000 0.000000 0.000000 Zr\n0.770919 0.803780 0.654382 Zr\n0.229081 0.196220 0.345618 Zr\n0.784181 0.339885 0.091752 Zn\n0.215819 0.660115 0.908248 Zn\n0.687158 0.707359 0.442615 Zn\n0.312842 0.292641 0.557385 Zn\n0.837132 0.292641 0.557385 Zn\n0.162868 0.707359 0.442615 Zn\n0.629107 0.160520 0.271569 Zn\n0.370893 0.839480 0.728431 Zn\n0.061196 0.839480 0.728431 Zn\n0.938804 0.160520 0.271569 Zn\n0.219170 0.437848 0.123813 Zn\n0.780830 0.562152 0.876187 Zn\n0.533866 0.196014 0.048591 Zn\n0.466134 0.803986 0.951409 Zn\n0.778471 0.803986 0.951409 Zn\n0.221529 0.196014 0.048591 Zn\n0.000000 0.500000 0.500000 Zn\n0.587336 0.945254 0.199044 Zn\n0.412664 0.054746 0.800956 Zn\n0.731635 0.054746 0.800956 Zn\n0.268365 0.945254 0.199044 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.361214 0.447750 0.296784 Zn\n0.638786 0.552250 0.703216 Zn\n0.105747 0.552250 0.703216 Zn\n0.894253 0.447750 0.296784 Zn\n0.596651 0.387288 0.419411 Zn\n0.403349 0.612712 0.580589 Zn\n0.654440 0.131265 0.559855 Zn\n0.345560 0.868735 0.440145 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.210601 0.722220 0.162529 Zn\n0.789399 0.277780 0.837471 Zn\n0.095349 0.277780 0.837471 Zn\n0.904651 0.722220 0.162529 Zn\n0.878483 0.901860 0.341175 Zn\n0.121517 0.098140 0.658825 Zn\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Zr",
"Zn"
],
"chemical_system": "Zn-Zr",
"density": 7.259218605890171,
"density_atomic": 0.06396608512952012,
"volume": 687.8645130604399,
"volume_molar": 9.414583912406425,
"formula_full": "Zr5 Zn39",
"formula_reduced": "Zr5Zn39",
"formula_anonymous": "A5B39",
"energy": -99.62058885,
"energy_per_atom": -2.2641042920454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.62058885,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0224146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.924000Z",
"spacegroup": 12
},
{
"id": "mp-1207383",
"created_at": "2022-09-04T14:46:39.354257Z",
"structure_string": "Zr5 Zn4 Si4\n1.0\n-5.421931 5.421931 1.918518\n5.421931 -5.421931 1.918518\n5.421931 5.421931 -1.918518\nZr Zn Si\n5 4 4\ndirect\n0.370597 0.298815 0.669412 Zr\n0.629403 0.701185 0.330588 Zr\n0.701185 0.370597 0.071782 Zr\n0.298815 0.629403 0.928218 Zr\n0.000000 0.000000 0.000000 Zr\n0.104752 0.414448 0.519201 Zn\n0.895248 0.585552 0.480799 Zn\n0.585552 0.104752 0.690304 Zn\n0.414448 0.895248 0.309696 Zn\n0.243497 0.059467 0.302963 Si\n0.756503 0.940533 0.697037 Si\n0.940533 0.243497 0.184030 Si\n0.059467 0.756503 0.815970 Si\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Si"
],
"chemical_system": "Si-Zn-Zr",
"density": 6.110048008018181,
"density_atomic": 0.05762481046523003,
"volume": 225.59727129764724,
"volume_molar": 10.450604021741073,
"formula_full": "Zr5 Zn4 Si4",
"formula_reduced": "Zr5(ZnSi)4",
"formula_anonymous": "A4B4C5",
"energy": -77.0330516,
"energy_per_atom": -5.9256193538461535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.3170516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.392000Z",
"spacegroup": 87
}
]
}