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{
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{
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{
"id": "mp-977112",
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"structure_string": "Na1 Sr1 O3\n1.0\n4.208330 0.000000 0.000000\n0.000000 4.208330 0.000000\n0.000000 0.000000 4.208330\nNa Sr O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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"created_at": "2022-09-04T14:48:10.105800Z",
"structure_string": "Sn4 P4 S12\n1.0\n7.684654 0.000000 0.000000\n0.000000 6.655798 0.000000\n0.000000 6.593322 9.841230\nSn P S\n4 4 12\ndirect\n0.129558 0.745242 0.551074 Sn\n0.870442 0.745242 0.051074 Sn\n0.399722 0.195152 0.043705 Sn\n0.600278 0.195152 0.543705 Sn\n0.649743 0.873935 0.312945 P\n0.350257 0.873935 0.812945 P\n0.865113 0.127433 0.181513 P\n0.134887 0.127433 0.681513 P\n0.426685 0.721663 0.710088 S\n0.573315 0.721663 0.210088 S\n0.546556 0.094513 0.796927 S\n0.453444 0.094513 0.296927 S\n0.248290 0.352790 0.496650 S\n0.751710 0.352790 0.996650 S\n0.046696 0.299529 0.768375 S\n0.953304 0.299529 0.268375 S\n0.948363 0.901574 0.688816 S\n0.051637 0.901574 0.188816 S\n0.259948 0.643068 0.003207 S\n0.740052 0.643068 0.503207 S\n",
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"spacegroup": 7
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{
"id": "mp-1189393",
"created_at": "2022-09-04T14:47:58.268182Z",
"structure_string": "Ho4 Sc4 S12\n1.0\n6.369949 0.000000 0.000000\n0.000000 6.991898 0.000000\n0.000000 0.000000 9.539230\nHo Sc S\n4 4 12\ndirect\n0.458958 0.600904 0.507914 Ho\n0.541042 0.399096 0.007914 Ho\n0.958958 0.899096 0.007914 Ho\n0.041042 0.100904 0.507914 Ho\n0.996059 0.504124 0.261826 Sc\n0.003941 0.495876 0.761826 Sc\n0.496059 0.995876 0.761826 Sc\n0.503941 0.004124 0.261826 Sc\n0.174333 0.813394 0.685333 S\n0.825667 0.186606 0.185333 S\n0.674333 0.686606 0.185333 S\n0.325667 0.313394 0.685333 S\n0.177300 0.818405 0.329506 S\n0.822700 0.181595 0.829506 S\n0.677300 0.681595 0.829506 S\n0.322700 0.318405 0.329506 S\n0.145707 0.548939 0.010421 S\n0.854293 0.451061 0.510421 S\n0.645707 0.951061 0.510421 S\n0.354293 0.048939 0.010421 S\n",
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"density": 4.785214720806305,
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{
"id": "mp-1183133",
"created_at": "2022-09-04T14:48:07.595227Z",
"structure_string": "Al1 Ir1 O3\n1.0\n3.664087 0.000000 0.000000\n0.000000 3.664087 0.000000\n0.000000 0.000000 3.664087\nAl Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
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"structure_string": "Mg4 Si4 O12\n1.0\n6.205360 1.310409 3.058196\n2.788376 6.536102 3.129367\n1.670575 2.191272 7.259208\nMg Si O\n4 4 12\ndirect\n0.750000 0.770496 0.229504 Mg\n0.750000 0.250710 0.749290 Mg\n0.250000 0.229504 0.770496 Mg\n0.250000 0.749290 0.250710 Mg\n0.692179 0.790447 0.685381 Si\n0.807821 0.314619 0.209553 Si\n0.192179 0.685381 0.790447 Si\n0.307821 0.209553 0.314619 Si\n0.640695 0.116059 0.506305 O\n0.372992 0.443778 0.734363 O\n0.872992 0.734363 0.443778 O\n0.127008 0.265637 0.556222 O\n0.386863 0.831742 0.895243 O\n0.613137 0.168258 0.104757 O\n0.359305 0.883941 0.493695 O\n0.886863 0.895243 0.831742 O\n0.113137 0.104757 0.168258 O\n0.627008 0.556222 0.265637 O\n0.140695 0.506305 0.116059 O\n0.859305 0.493695 0.883941 O\n",
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{
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{
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"id": "mp-1202224",
"created_at": "2022-09-04T14:48:03.445113Z",
"structure_string": "Pr8 Si8 As24\n1.0\n6.023156 0.000000 0.000000\n0.000000 26.683435 0.000000\n0.000000 0.000000 5.952776\nPr Si As\n8 8 24\ndirect\n0.520635 0.409618 0.755236 Pr\n0.479365 0.590382 0.255236 Pr\n0.979365 0.909618 0.255236 Pr\n0.020635 0.090382 0.755236 Pr\n0.021998 0.405118 0.254637 Pr\n0.978002 0.594882 0.754637 Pr\n0.478002 0.905118 0.754637 Pr\n0.521998 0.094882 0.254637 Pr\n0.443951 0.294489 0.333135 Si\n0.556049 0.705511 0.833135 Si\n0.056049 0.794489 0.833135 Si\n0.943951 0.205511 0.333135 Si\n0.114933 0.291936 0.832436 Si\n0.885067 0.708064 0.332436 Si\n0.385067 0.791936 0.332436 Si\n0.614933 0.208064 0.832436 Si\n0.015579 0.374869 0.751630 As\n0.984421 0.625131 0.251630 As\n0.484421 0.874869 0.251630 As\n0.515579 0.125131 0.751630 As\n0.526714 0.378069 0.251694 As\n0.473286 0.621931 0.751694 As\n0.973286 0.878069 0.751694 As\n0.026714 0.121931 0.251694 As\n0.790832 0.498173 0.478736 As\n0.209168 0.501827 0.978736 As\n0.709168 0.998173 0.978736 As\n0.290832 0.001827 0.478736 As\n0.212893 0.501502 0.543339 As\n0.787107 0.498498 0.043339 As\n0.287107 0.001502 0.043339 As\n0.712893 0.998498 0.543339 As\n0.067711 0.287406 0.229337 As\n0.932289 0.712594 0.729337 As\n0.432289 0.787406 0.729337 As\n0.567711 0.212594 0.229337 As\n0.492547 0.290693 0.729820 As\n0.507453 0.709307 0.229820 As\n0.007453 0.790693 0.229820 As\n0.992547 0.209307 0.729820 As\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Si",
"As"
],
"chemical_system": "As-Pr-Si",
"density": 5.467427481684265,
"density_atomic": 0.041809464292941086,
"volume": 956.7211796768564,
"volume_molar": 14.4037740302182,
"formula_full": "Pr8 Si8 As24",
"formula_reduced": "PrSiAs3",
"formula_anonymous": "ABC3",
"energy": -217.80763845,
"energy_per_atom": -5.445190961250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.80763845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.482000Z",
"spacegroup": 33
}
]
}