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{
"id": "jvasp-111734",
"created_at": "2022-09-04T14:38:41.100790Z",
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"structure_string": "Pr12 Ir4 Br12\n1.0\n9.849473 0.000000 -3.482315\n-4.924737 8.529894 -3.482315\n-0.000000 -0.000000 10.446944\nPr Ir Br\n12 4 12\ndirect\n0.473150 0.486575 0.236575 Pr\n0.750000 0.236575 0.263425 Pr\n0.750000 0.013425 0.486575 Pr\n0.236575 0.473150 0.486575 Pr\n0.263424 0.750000 0.236575 Pr\n0.026850 0.263425 0.013425 Pr\n0.013425 0.026850 0.263425 Pr\n0.486575 0.750000 0.013425 Pr\n0.486575 0.236575 0.473150 Pr\n0.013425 0.486575 0.750000 Pr\n0.263425 0.013425 0.026850 Pr\n0.236575 0.263425 0.750000 Pr\n0.250000 0.500000 0.000000 Ir\n-0.000000 0.250000 0.500000 Ir\n0.500000 -0.000000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.250000 0.758133 0.741866 Br\n0.516268 0.508133 0.758133 Br\n0.983731 0.741866 0.991867 Br\n0.741866 0.250000 0.758134 Br\n0.991866 0.983732 0.741867 Br\n0.249999 0.991866 0.508134 Br\n0.758133 0.516268 0.508134 Br\n0.508133 0.250000 0.991866 Br\n0.758133 0.741866 0.250000 Br\n0.741866 0.991866 0.983732 Br\n0.991866 0.508133 0.250000 Br\n0.508133 0.758133 0.516268 Br\n",
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{
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{
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"created_at": "2022-09-04T14:38:44.462378Z",
"updated_at": "2022-09-04T14:38:44.462407Z",
"structure_string": "La12 Ir4 I12\n1.0\n10.292757 -0.000000 -3.639039\n-5.146378 8.913789 -3.639039\n-0.000000 -0.000000 10.917117\nLa Ir I\n12 4 12\ndirect\n0.459480 0.479740 0.229740 La\n0.750000 0.229740 0.270261 La\n0.750000 0.020261 0.479740 La\n0.229740 0.459480 0.479740 La\n0.270261 0.750000 0.229739 La\n0.040520 0.270261 0.020261 La\n0.020261 0.040520 0.270261 La\n0.479740 0.750000 0.020260 La\n0.479740 0.229740 0.459480 La\n0.020260 0.479740 0.750000 La\n0.270261 0.020261 0.040520 La\n0.229740 0.270261 0.750000 La\n0.250000 0.500000 -0.000000 Ir\n-0.000000 0.250000 0.500000 Ir\n0.500000 0.000000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.250000 0.762041 0.737960 I\n0.524080 0.512041 0.762041 I\n0.975920 0.737960 0.987960 I\n0.737960 0.250000 0.762041 I\n0.987960 0.975920 0.737960 I\n0.250000 0.987960 0.512041 I\n0.762041 0.524080 0.512041 I\n0.512041 0.250000 0.987960 I\n0.762041 0.737960 0.250000 I\n0.737960 0.987960 0.975920 I\n0.987960 0.512041 0.250000 I\n0.512041 0.762041 0.524080 I\n",
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{
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{
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"created_at": "2022-09-04T14:36:20.089938Z",
"updated_at": "2022-09-04T14:36:20.089961Z",
"structure_string": "Sr4 Si8\n1.0\n6.578242 0.000000 -0.000000\n-0.000000 6.578242 0.000000\n-0.000000 0.000000 6.578242\nSr Si\n4 8\ndirect\n0.875000 0.125000 0.625000 Sr\n0.125000 0.625000 0.875000 Sr\n0.625000 0.875000 0.125000 Sr\n0.375000 0.375000 0.375000 Sr\n0.673389 0.673389 0.673389 Si\n0.923389 0.576610 0.423390 Si\n0.576610 0.423390 0.923389 Si\n0.423390 0.923389 0.576610 Si\n0.076610 0.076610 0.076610 Si\n0.326610 0.173390 0.826610 Si\n0.826610 0.326610 0.173390 Si\n0.173390 0.826610 0.326610 Si\n",
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{
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"updated_at": "2022-09-04T14:37:39.582150Z",
"structure_string": "Al8 Mo12 C4\n1.0\n6.893456 0.000000 0.000000\n-0.000000 6.893456 -0.000000\n0.000000 0.000000 6.893456\nAl Mo C\n8 12 4\ndirect\n0.566508 0.433493 0.933493 Al\n0.683493 0.683493 0.683493 Al\n0.933493 0.566508 0.433493 Al\n0.433493 0.933493 0.566508 Al\n0.183493 0.816508 0.316507 Al\n0.816508 0.316507 0.183493 Al\n0.316507 0.183493 0.816508 Al\n0.066507 0.066507 0.066507 Al\n0.125000 0.201849 0.451849 Mo\n0.375000 0.798151 0.951850 Mo\n0.875001 0.701849 0.048151 Mo\n0.201849 0.451849 0.125000 Mo\n0.798151 0.951850 0.375000 Mo\n0.048151 0.875001 0.701849 Mo\n0.951850 0.375000 0.798151 Mo\n0.298151 0.548151 0.625000 Mo\n0.548151 0.625000 0.298151 Mo\n0.701849 0.048151 0.875001 Mo\n0.625000 0.298151 0.548151 Mo\n0.451849 0.125000 0.201849 Mo\n0.625000 0.875001 0.125000 C\n0.875001 0.125000 0.625000 C\n0.125000 0.625000 0.875001 C\n0.375000 0.375000 0.375000 C\n",
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{
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{
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"density_atomic": 0.0813830412025699,
"volume": 294.90173438298757,
"volume_molar": 7.399748978427011,
"formula_full": "Ni8 Mo12 N4",
"formula_reduced": "Ni2Mo3N",
"formula_anonymous": "AB2C3",
"energy_above_hull": 4.604309291666668,
"spacegroup": 213
}
]
}