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"structure_string": "Pu4 P8 H24 C8 O24\n1.0\n-8.313860 0.000000 0.350176\n0.017762 0.000000 -9.625689\n0.000000 -10.885044 0.000000\nPu P H C O\n4 8 24 8 24\ndirect\n0.074386 0.262560 0.391472 Pu\n0.925614 0.237440 0.891472 Pu\n0.925614 0.737440 0.608528 Pu\n0.074386 0.762560 0.108528 Pu\n0.175625 0.060424 0.656530 P\n0.824375 0.439576 0.156530 P\n0.824375 0.939576 0.343470 P\n0.175625 0.560424 0.843470 P\n0.223192 0.615713 0.389313 P\n0.776808 0.884287 0.889313 P\n0.776808 0.384287 0.610687 P\n0.223192 0.115713 0.110687 P\n0.347416 0.947195 0.797426 H\n0.652584 0.552805 0.297426 H\n0.652584 0.052805 0.202574 H\n0.347416 0.447195 0.702574 H\n0.438003 0.961548 0.649281 H\n0.561997 0.538452 0.149281 H\n0.561997 0.038452 0.350719 H\n0.438003 0.461548 0.850719 H\n0.438108 0.109233 0.747496 H\n0.561892 0.390767 0.247496 H\n0.561892 0.890767 0.252504 H\n0.438108 0.609233 0.752504 H\n0.379784 0.811064 0.462809 H\n0.620216 0.688936 0.962809 H\n0.620216 0.188936 0.537191 H\n0.379784 0.311064 0.037191 H\n0.393581 0.664996 0.562283 H\n0.606419 0.835004 0.062283 H\n0.606419 0.335004 0.437717 H\n0.393581 0.164996 0.937717 H\n0.507842 0.673744 0.424097 H\n0.492158 0.826256 0.924097 H\n0.492158 0.326256 0.575903 H\n0.507842 0.173744 0.075903 H\n0.367988 0.016182 0.718138 C\n0.632012 0.483818 0.218138 C\n0.632012 0.983818 0.281862 C\n0.367988 0.516182 0.781862 C\n0.393077 0.698280 0.465995 C\n0.606923 0.801720 0.965995 C\n0.606923 0.301720 0.534005 C\n0.393077 0.198280 0.034005 C\n0.205798 0.155541 0.544041 O\n0.794202 0.344459 0.044041 O\n0.794202 0.844459 0.455959 O\n0.205798 0.655541 0.955959 O\n0.083199 0.133647 0.759081 O\n0.916801 0.366353 0.259081 O\n0.916801 0.866353 0.240919 O\n0.083199 0.633647 0.740919 O\n0.088510 0.922224 0.618995 O\n0.911490 0.577776 0.118995 O\n0.911490 0.077776 0.381005 O\n0.088510 0.422224 0.881005 O\n0.238365 0.456035 0.393594 O\n0.761635 0.043965 0.893594 O\n0.761635 0.543965 0.606406 O\n0.238365 0.956035 0.106406 O\n0.069859 0.657218 0.457374 O\n0.930141 0.842782 0.957374 O\n0.930141 0.342782 0.542626 O\n0.069859 0.157218 0.042626 O\n0.223360 0.669882 0.255378 O\n0.776640 0.830118 0.755378 O\n0.776640 0.330118 0.744622 O\n0.223360 0.169882 0.244622 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Pu",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-P-Pu",
"density": 3.2943891740796936,
"density_atomic": 0.07806887957962517,
"volume": 871.0256937995944,
"volume_molar": 7.713881372996789,
"formula_full": "Pu4 P8 H24 C8 O24",
"formula_reduced": "PuP2H6(CO3)2",
"formula_anonymous": "AB2C2D6E6",
"energy": -487.63300253,
"energy_per_atom": -7.171073566617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.14500253,
"band_gap": 0.3824999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9969161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.950000Z",
"spacegroup": 14
},
{
"id": "mp-21436",
"created_at": "2022-09-04T14:41:59.650061Z",
"structure_string": "Gd2 Cu2 Sn2\n1.0\n2.282937 -3.954163 0.000000\n2.282937 3.954163 0.000000\n0.000000 0.000000 7.326796\nGd Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.499683 Gd\n0.000000 0.000000 0.999683 Gd\n0.666667 0.333333 0.312537 Cu\n0.333333 0.666667 0.812537 Cu\n0.333333 0.666667 0.230980 Sn\n0.666667 0.333333 0.730980 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"Cu",
"Sn"
],
"chemical_system": "Cu-Gd-Sn",
"density": 8.523813853102165,
"density_atomic": 0.04535849751093499,
"volume": 132.27951385632923,
"volume_molar": 13.276764201786417,
"formula_full": "Gd2 Cu2 Sn2",
"formula_reduced": "GdCuSn",
"formula_anonymous": "ABC",
"energy": -47.94933791,
"energy_per_atom": -7.991556318333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.94933791,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:35.994000Z",
"spacegroup": 186
},
{
"id": "mp-768154",
"created_at": "2022-09-04T14:41:59.653719Z",
"structure_string": "Na6 Mg2 P2 C2 O14\n1.0\n6.687779 0.000000 0.000000\n0.000000 5.234973 0.000000\n0.000000 0.145405 8.907485\nNa Mg P C O\n6 2 2 2 14\ndirect\n0.494542 0.255698 0.264917 Na\n0.994542 0.744302 0.735083 Na\n0.505458 0.744302 0.735083 Na\n0.005458 0.255698 0.264917 Na\n0.750000 0.236201 0.916262 Na\n0.250000 0.763799 0.083738 Na\n0.250000 0.214480 0.644658 Mg\n0.750000 0.785520 0.355342 Mg\n0.750000 0.287592 0.582331 P\n0.250000 0.712408 0.417669 P\n0.250000 0.267627 0.935352 C\n0.750000 0.732373 0.064648 C\n0.250000 0.043016 0.874744 O\n0.750000 0.956984 0.125256 O\n0.250000 0.468325 0.846519 O\n0.750000 0.531675 0.153481 O\n0.250000 0.291912 0.079594 O\n0.750000 0.708088 0.920406 O\n0.936885 0.212942 0.677648 O\n0.436885 0.787058 0.322352 O\n0.063115 0.787058 0.322352 O\n0.563115 0.212942 0.677648 O\n0.750000 0.151303 0.429423 O\n0.250000 0.848697 0.570577 O\n0.250000 0.417585 0.447429 O\n0.750000 0.582415 0.552571 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Mg",
"P",
"C",
"O"
],
"chemical_system": "C-Mg-Na-O-P",
"density": 2.6437774001582044,
"density_atomic": 0.08337232041653704,
"volume": 311.8541006187811,
"volume_molar": 7.223189578882704,
"formula_full": "Na6 Mg2 P2 C2 O14",
"formula_reduced": "Na3MgPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -175.59432166,
"energy_per_atom": -6.753627756153846,
"energy_above_hull": null,
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"energy_uncorrected": -165.97632166,
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"total_magnetization": 0.0075237,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.790000Z",
"spacegroup": 11
}
]
}