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{
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"structure_string": "Ba1 Bi4 I2 O4\n1.0\n-2.034766 2.034766 17.042923\n2.034766 -2.034766 17.042923\n2.034766 2.034766 -17.042923\nBa Bi I O\n1 4 2 4\ndirect\n0.500000 0.500000 0.000000 Ba\n0.082164 0.082164 0.000000 Bi\n0.917836 0.917836 0.000000 Bi\n0.775894 0.775894 0.000000 Bi\n0.224106 0.224106 0.000000 Bi\n0.334932 0.334932 0.000000 I\n0.665068 0.665068 0.000000 I\n0.945289 0.445289 0.500000 O\n0.445289 0.945289 0.500000 O\n0.554711 0.054711 0.500000 O\n0.054711 0.554711 0.500000 O\n",
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{
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{
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"structure_string": "Sr28 Si4 N24\n1.0\n11.611591 0.000000 0.000000\n0.000000 6.600505 0.000000\n0.000000 0.000000 13.745470\nSr Si N\n28 4 24\ndirect\n0.038755 0.739487 0.980586 Sr\n0.461245 0.760513 0.480586 Sr\n0.538755 0.760513 0.019414 Sr\n0.961245 0.739487 0.519414 Sr\n0.961245 0.260513 0.019414 Sr\n0.538755 0.239487 0.519414 Sr\n0.461245 0.239487 0.980586 Sr\n0.038755 0.260513 0.480586 Sr\n0.220953 0.857577 0.624666 Sr\n0.279047 0.642423 0.124666 Sr\n0.720953 0.642423 0.375334 Sr\n0.779047 0.857577 0.875334 Sr\n0.779047 0.142423 0.375334 Sr\n0.720953 0.357577 0.875334 Sr\n0.279047 0.357577 0.624666 Sr\n0.220953 0.142423 0.124666 Sr\n0.293328 0.613277 0.872631 Sr\n0.206672 0.886723 0.372631 Sr\n0.793328 0.886723 0.127369 Sr\n0.706672 0.613277 0.627369 Sr\n0.706672 0.386723 0.127369 Sr\n0.793328 0.113277 0.627369 Sr\n0.206672 0.113277 0.872631 Sr\n0.293328 0.386723 0.372631 Sr\n0.000000 0.441689 0.750000 Sr\n0.500000 0.058311 0.250000 Sr\n0.000000 0.558311 0.250000 Sr\n0.500000 0.941689 0.750000 Sr\n0.000000 0.928881 0.750000 Si\n0.500000 0.571119 0.250000 Si\n0.000000 0.071119 0.250000 Si\n0.500000 0.428881 0.750000 Si\n0.119292 0.769014 0.788953 N\n0.380708 0.730986 0.288953 N\n0.619292 0.730986 0.211047 N\n0.880708 0.769014 0.711047 N\n0.880708 0.230986 0.211047 N\n0.619292 0.269014 0.711047 N\n0.380708 0.269014 0.788953 N\n0.119292 0.230986 0.288953 N\n0.166006 0.593566 0.499934 N\n0.333994 0.906434 0.999934 N\n0.666006 0.906434 0.500066 N\n0.833994 0.593566 0.000066 N\n0.833994 0.406434 0.500066 N\n0.666006 0.093566 0.000066 N\n0.333994 0.093566 0.499934 N\n0.166006 0.406434 0.999934 N\n0.458572 0.586555 0.648640 N\n0.041428 0.913445 0.148640 N\n0.958572 0.913445 0.351360 N\n0.541428 0.586555 0.851360 N\n0.541428 0.413445 0.351360 N\n0.958572 0.086555 0.851360 N\n0.041428 0.086555 0.648640 N\n0.458572 0.413445 0.148640 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"N"
],
"chemical_system": "N-Si-Sr",
"density": 4.574013939992178,
"density_atomic": 0.05315688682744869,
"volume": 1053.4853213240322,
"volume_molar": 11.328994452869914,
"formula_full": "Sr28 Si4 N24",
"formula_reduced": "Sr7SiN6",
"formula_anonymous": "AB6C7",
"energy": -319.0334073,
"energy_per_atom": -5.697025130357143,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.3694073,
"band_gap": 1.1562999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0425001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.444000Z",
"spacegroup": 60
},
{
"id": "mp-567446",
"created_at": "2022-09-04T14:40:07.261459Z",
"structure_string": "La46 Cd8 Pt14\n1.0\n5.131779 -8.888502 0.000000\n5.131779 8.888502 0.000000\n0.000000 0.000000 23.345860\nLa Cd Pt\n46 8 14\ndirect\n0.409993 0.204997 0.945585 La\n0.333333 0.666667 0.144804 La\n0.578391 0.789195 0.991466 La\n0.128100 0.871900 0.135408 La\n0.205634 0.794366 0.720664 La\n0.915129 0.457565 0.355937 La\n0.920615 0.460307 0.084995 La\n0.079385 0.539693 0.584995 La\n0.789195 0.210805 0.491466 La\n0.128100 0.256200 0.135408 La\n0.200126 0.400252 0.283673 La\n0.590007 0.795003 0.445585 La\n0.871900 0.128100 0.635408 La\n0.588732 0.794366 0.720664 La\n0.795003 0.204997 0.945585 La\n0.210805 0.789195 0.991466 La\n0.400252 0.200126 0.783673 La\n0.204997 0.409993 0.445585 La\n0.539693 0.079385 0.084995 La\n0.795003 0.590007 0.945585 La\n0.421609 0.210805 0.491466 La\n0.084871 0.542435 0.855937 La\n0.460307 0.539693 0.584995 La\n0.799874 0.599748 0.783673 La\n0.205634 0.411268 0.720664 La\n0.000000 0.000000 0.493659 La\n0.599748 0.799874 0.283673 La\n0.200126 0.799874 0.283673 La\n0.799874 0.200126 0.783673 La\n0.666667 0.333333 0.644804 La\n0.542435 0.084871 0.355937 La\n0.256200 0.128100 0.635408 La\n0.000000 0.000000 0.993659 La\n0.204997 0.795003 0.445585 La\n0.457565 0.542435 0.855937 La\n0.794366 0.588732 0.220664 La\n0.457565 0.915129 0.855937 La\n0.794366 0.205634 0.220664 La\n0.210805 0.421609 0.991466 La\n0.789195 0.578391 0.491466 La\n0.460307 0.920615 0.584995 La\n0.542435 0.457565 0.355937 La\n0.539693 0.460307 0.084995 La\n0.871900 0.743800 0.635408 La\n0.743800 0.871900 0.135408 La\n0.411268 0.205634 0.220664 La\n0.213704 0.106852 0.362984 Cd\n0.000000 0.000000 0.249212 Cd\n0.106852 0.213704 0.862984 Cd\n0.893148 0.786296 0.362984 Cd\n0.893148 0.106852 0.362984 Cd\n0.000000 0.000000 0.749212 Cd\n0.106852 0.893148 0.862984 Cd\n0.786296 0.893148 0.862984 Cd\n0.666667 0.333333 0.861893 Pt\n0.333333 0.666667 0.361893 Pt\n0.956852 0.478426 0.712011 Pt\n0.478426 0.521574 0.212011 Pt\n0.521574 0.478426 0.712011 Pt\n0.521574 0.043148 0.712011 Pt\n0.142032 0.857968 0.563012 Pt\n0.857968 0.715936 0.063012 Pt\n0.043148 0.521574 0.212011 Pt\n0.142032 0.284064 0.563012 Pt\n0.284064 0.142032 0.063012 Pt\n0.857968 0.142032 0.063012 Pt\n0.715936 0.857968 0.563012 Pt\n0.478426 0.956852 0.212011 Pt\n",
"nsites": 68,
"nelements": 3,
"elements": [
"La",
"Cd",
"Pt"
],
"chemical_system": "Cd-La-Pt",
"density": 7.812417390191957,
"density_atomic": 0.03192805923609608,
"volume": 2129.7880806711546,
"volume_molar": 18.861593545252834,
"formula_full": "La46 Cd8 Pt14",
"formula_reduced": "La23Cd4Pt7",
"formula_anonymous": "A4B7C23",
"energy": -361.33718226,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -361.33718226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7453973,
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"updated_at": "2021-11-28T01:34:49.505000Z",
"spacegroup": 186
}
]
}