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{
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{
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{
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"structure_string": "Ce8 Si16 Pt28\n1.0\n4.050594 0.000000 0.000000\n0.000000 11.315288 0.000000\n0.000000 0.000000 19.810631\nCe Si Pt\n8 16 28\ndirect\n0.250000 0.978757 0.717631 Ce\n0.250000 0.521243 0.217631 Ce\n0.750000 0.478757 0.782369 Ce\n0.750000 0.243126 0.471076 Ce\n0.250000 0.743126 0.028924 Ce\n0.250000 0.756874 0.528924 Ce\n0.750000 0.256874 0.971076 Ce\n0.750000 0.021243 0.282369 Ce\n0.250000 0.799535 0.245170 Si\n0.750000 0.575224 0.586508 Si\n0.250000 0.424776 0.413492 Si\n0.750000 0.200465 0.754830 Si\n0.750000 0.747969 0.905525 Si\n0.250000 0.061414 0.414692 Si\n0.250000 0.247969 0.594475 Si\n0.250000 0.438586 0.914692 Si\n0.750000 0.938585 0.585308 Si\n0.750000 0.752031 0.405525 Si\n0.750000 0.561415 0.085308 Si\n0.250000 0.252031 0.094475 Si\n0.750000 0.299535 0.254830 Si\n0.250000 0.075224 0.913492 Si\n0.750000 0.924776 0.086508 Si\n0.250000 0.700465 0.745170 Si\n0.250000 0.259408 0.851054 Pt\n0.250000 0.628959 0.863439 Pt\n0.750000 0.442124 0.341268 Pt\n0.750000 0.806188 0.784884 Pt\n0.250000 0.621290 0.371841 Pt\n0.250000 0.878710 0.871841 Pt\n0.250000 0.240592 0.351054 Pt\n0.750000 0.057876 0.841268 Pt\n0.250000 0.434002 0.532778 Pt\n0.250000 0.065998 0.032778 Pt\n0.750000 0.550812 0.958665 Pt\n0.750000 0.949188 0.458665 Pt\n0.750000 0.378710 0.628159 Pt\n0.250000 0.557876 0.658732 Pt\n0.250000 0.871041 0.363439 Pt\n0.750000 0.565998 0.467222 Pt\n0.250000 0.193812 0.215116 Pt\n0.250000 0.306188 0.715116 Pt\n0.750000 0.740592 0.148946 Pt\n0.250000 0.942124 0.158732 Pt\n0.750000 0.121290 0.128159 Pt\n0.750000 0.934002 0.967222 Pt\n0.750000 0.759408 0.648946 Pt\n0.750000 0.371041 0.136561 Pt\n0.250000 0.050812 0.541335 Pt\n0.750000 0.128959 0.636561 Pt\n0.750000 0.693812 0.284884 Pt\n0.250000 0.449188 0.041335 Pt\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Pt"
],
"chemical_system": "Ce-Pt-Si",
"density": 12.861314018528464,
"density_atomic": 0.05726914608914156,
"volume": 907.9932834874132,
"volume_molar": 10.515506465953434,
"formula_full": "Ce8 Si16 Pt28",
"formula_reduced": "Ce2Si4Pt7",
"formula_anonymous": "A2B4C7",
"energy": -355.75149935,
"energy_per_atom": -6.8413749875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.75149935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.179149,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.299000Z",
"spacegroup": 62
},
{
"id": "mp-560333",
"created_at": "2022-09-04T14:42:50.356220Z",
"structure_string": "Ta2 Te4 Br10 O1\n1.0\n7.455005 0.000000 0.000000\n-2.387436 8.591306 0.000000\n-0.323836 -1.220428 9.599238\nTa Te Br O\n2 4 10 1\ndirect\n0.514476 0.362781 0.633729 Ta\n0.485524 0.637219 0.366271 Ta\n0.084939 0.814352 0.001131 Te\n0.915061 0.185648 0.998869 Te\n0.814265 0.893515 0.850182 Te\n0.185735 0.106485 0.149818 Te\n0.537990 0.166334 0.822686 Br\n0.397188 0.527383 0.821176 Br\n0.851228 0.531515 0.722332 Br\n0.190993 0.195441 0.570352 Br\n0.338436 0.793606 0.533454 Br\n0.661564 0.206394 0.466546 Br\n0.809007 0.804559 0.429648 Br\n0.148772 0.468485 0.277668 Br\n0.602812 0.472617 0.178824 Br\n0.462010 0.833666 0.177314 Br\n0.500000 0.500000 0.500000 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-O-Ta-Te",
"density": 4.557288970243012,
"density_atomic": 0.02765063026534773,
"volume": 614.8141954400478,
"volume_molar": 21.779397801094813,
"formula_full": "Ta2 Te4 Br10 O1",
"formula_reduced": "Ta2Te4Br10O",
"formula_anonymous": "AB2C4D10",
"energy": -77.66312933,
"energy_per_atom": -4.568419372352942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.63612933,
"band_gap": 1.0323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.072000Z",
"spacegroup": 2
}
]
}