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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": "Mg4 Mn4 Si16 O40\n1.0\n7.392686 0.000000 0.000000\n0.000000 7.392686 0.000000\n0.000000 0.000000 14.880247\nMg Mn Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.562997 Mn\n0.000000 0.500000 0.937003 Mn\n0.000000 0.500000 0.437003 Mn\n0.500000 0.000000 0.062997 Mn\n0.158000 0.240519 0.645057 Si\n0.842000 0.759481 0.645057 Si\n0.240519 0.158000 0.854943 Si\n0.740519 0.342000 0.645057 Si\n0.259481 0.658000 0.645057 Si\n0.342000 0.740519 0.854943 Si\n0.658000 0.259481 0.854943 Si\n0.759481 0.842000 0.854943 Si\n0.342000 0.259481 0.354943 Si\n0.658000 0.740519 0.354943 Si\n0.259481 0.342000 0.145057 Si\n0.759481 0.158000 0.354943 Si\n0.240519 0.842000 0.354943 Si\n0.158000 0.759481 0.145057 Si\n0.842000 0.240519 0.145057 Si\n0.740519 0.658000 0.145057 Si\n0.225517 0.087360 0.575276 O\n0.774483 0.912640 0.575276 O\n0.087360 0.225517 0.924724 O\n0.587360 0.274483 0.575276 O\n0.412640 0.725517 0.575276 O\n0.274483 0.587360 0.924724 O\n0.725517 0.412640 0.924724 O\n0.912640 0.774483 0.924724 O\n0.274483 0.412640 0.424724 O\n0.725517 0.587360 0.424724 O\n0.412640 0.274483 0.075276 O\n0.912640 0.225517 0.424724 O\n0.087360 0.774483 0.424724 O\n0.225517 0.912640 0.075276 O\n0.774483 0.087360 0.075276 O\n0.255034 0.060448 0.374450 O\n0.587360 0.725517 0.075276 O\n0.755034 0.560448 0.625550 O\n0.439552 0.244966 0.874450 O\n0.939552 0.255034 0.625550 O\n0.060448 0.744966 0.625550 O\n0.255034 0.939552 0.874450 O\n0.744966 0.060448 0.874450 O\n0.560448 0.755034 0.874450 O\n0.692866 0.692866 0.250000 O\n0.807134 0.192866 0.250000 O\n0.192866 0.807134 0.250000 O\n0.307134 0.307134 0.250000 O\n0.807134 0.807134 0.750000 O\n0.692866 0.307134 0.750000 O\n0.307134 0.692866 0.750000 O\n0.192866 0.192866 0.750000 O\n0.939552 0.744966 0.125550 O\n0.755034 0.439552 0.125550 O\n0.244966 0.560448 0.125550 O\n0.439552 0.755034 0.374450 O\n0.560448 0.244966 0.374450 O\n0.060448 0.255034 0.125550 O\n0.744966 0.939552 0.374450 O\n0.244966 0.439552 0.625550 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Si",
"O"
],
"chemical_system": "Mg-Mn-O-Si",
"density": 2.8715567947176592,
"density_atomic": 0.07869829317774152,
"volume": 813.2323766597434,
"volume_molar": 7.652187254428615,
"formula_full": "Mg4 Mn4 Si16 O40",
"formula_reduced": "MgMn(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -522.42642923,
"energy_per_atom": -8.16291295671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.27442923,
"band_gap": 3.0860000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0957074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.111000Z",
"spacegroup": 130
},
{
"id": "mp-1213557",
"created_at": "2022-09-04T14:39:12.547106Z",
"structure_string": "Dy4 S6 O40\n1.0\n3.331570 6.785853 0.000000\n-3.331570 6.785853 0.000000\n0.000000 2.595246 17.986785\nDy S O\n4 6 40\ndirect\n0.815256 0.844471 0.892774 Dy\n0.184744 0.155529 0.107226 Dy\n0.155529 0.184744 0.607226 Dy\n0.844471 0.815256 0.392774 Dy\n0.753039 0.804863 0.591867 S\n0.246961 0.195137 0.408133 S\n0.195137 0.246961 0.908133 S\n0.804863 0.753039 0.091867 S\n0.720082 0.279918 0.750000 S\n0.279918 0.720082 0.250000 S\n0.341767 0.279542 0.688314 O\n0.658233 0.720458 0.311686 O\n0.720458 0.658233 0.811686 O\n0.279542 0.341767 0.188314 O\n0.301314 0.386398 0.576051 O\n0.698686 0.613602 0.423949 O\n0.613602 0.698686 0.923949 O\n0.386398 0.301314 0.076051 O\n0.521727 0.877947 0.615072 O\n0.478273 0.122053 0.384928 O\n0.122053 0.478273 0.884928 O\n0.877947 0.521727 0.115072 O\n0.757963 0.897094 0.515065 O\n0.242037 0.102906 0.484935 O\n0.102906 0.242037 0.984935 O\n0.897094 0.757963 0.015065 O\n0.550763 0.376028 0.692634 O\n0.449237 0.623972 0.307366 O\n0.623972 0.449237 0.807366 O\n0.376028 0.550763 0.192634 O\n0.814952 0.883617 0.647050 O\n0.185048 0.116383 0.352950 O\n0.116383 0.185048 0.852950 O\n0.883617 0.814952 0.147050 O\n0.444631 0.096595 0.907834 O\n0.555369 0.903405 0.092166 O\n0.903405 0.555369 0.592166 O\n0.096595 0.444631 0.407834 O\n0.101955 0.880558 0.616559 O\n0.898045 0.119442 0.383441 O\n0.119442 0.898045 0.883441 O\n0.880558 0.101955 0.116559 O\n0.821709 0.107986 0.945164 O\n0.178291 0.892014 0.054836 O\n0.892014 0.178291 0.554836 O\n0.107986 0.821709 0.445164 O\n0.768169 0.069204 0.787617 O\n0.231831 0.930796 0.212383 O\n0.930796 0.231831 0.712383 O\n0.069204 0.768169 0.287617 O\n",
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"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "Dy-O-S",
"density": 3.026687711626111,
"density_atomic": 0.06147988904991627,
"volume": 813.2740766562606,
"volume_molar": 9.795301932166062,
"formula_full": "Dy4 S6 O40",
"formula_reduced": "Dy2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -298.66035828,
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"updated_at": "2021-11-28T01:34:27.511000Z",
"spacegroup": 15
}
]
}