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{
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{
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"formula_full": "Sr1 Eu1 Mn4 O12",
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{
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{
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{
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"structure_string": "Sm8 Sn24 Ru8\n1.0\n9.792311 0.000000 0.000000\n0.000000 9.792311 0.000000\n0.000000 0.000000 9.792311\nSm Sn Ru\n8 24 8\ndirect\n0.000000 0.500000 0.750000 Sm\n0.500000 0.250000 0.000000 Sm\n0.750000 0.000000 0.500000 Sm\n0.000000 0.500000 0.250000 Sm\n0.500000 0.750000 0.000000 Sm\n0.250000 0.000000 0.500000 Sm\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.812786 0.344037 0.500000 Sn\n0.655963 0.500000 0.812786 Sn\n0.500000 0.187214 0.655963 Sn\n0.187214 0.655963 0.500000 Sn\n0.344037 0.500000 0.187214 Sn\n0.500000 0.812786 0.344037 Sn\n0.812786 0.655963 0.500000 Sn\n0.655963 0.500000 0.187214 Sn\n0.187214 0.344037 0.500000 Sn\n0.344037 0.500000 0.812786 Sn\n0.500000 0.812786 0.655963 Sn\n0.500000 0.187214 0.344037 Sn\n0.312786 0.000000 0.844037 Sn\n0.155963 0.312786 0.000000 Sn\n0.000000 0.155963 0.687214 Sn\n0.687214 0.000000 0.155963 Sn\n0.844037 0.687214 0.000000 Sn\n0.000000 0.844037 0.312786 Sn\n0.312786 0.000000 0.155963 Sn\n0.155963 0.687214 0.000000 Sn\n0.687214 0.000000 0.844037 Sn\n0.844037 0.312786 0.000000 Sn\n0.000000 0.155963 0.312786 Sn\n0.000000 0.844037 0.687214 Sn\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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{
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{
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{
"id": "mp-675367",
"created_at": "2022-09-04T14:39:28.702382Z",
"structure_string": "Nb6 Ir2 S16\n1.0\n3.380495 5.814072 0.000000\n-3.380495 5.814072 0.000000\n0.000000 5.713980 12.728399\nNb Ir S\n6 2 16\ndirect\n0.367200 0.158215 0.751316 Nb\n0.856649 0.143351 0.750000 Nb\n0.841785 0.632800 0.748684 Nb\n0.158215 0.367200 0.251316 Nb\n0.143351 0.856649 0.250000 Nb\n0.632800 0.841785 0.248684 Nb\n0.584308 0.415692 0.250000 Ir\n0.415692 0.584308 0.750000 Ir\n0.485277 0.218722 0.881326 S\n0.968163 0.247832 0.870742 S\n0.981296 0.277199 0.147263 S\n0.018704 0.722801 0.852737 S\n0.738524 0.463688 0.369124 S\n0.536312 0.261476 0.130876 S\n0.463688 0.738524 0.869124 S\n0.218722 0.485277 0.381326 S\n0.261476 0.536312 0.630876 S\n0.514723 0.781278 0.118674 S\n0.247832 0.968163 0.370742 S\n0.031837 0.752168 0.129258 S\n0.781278 0.514723 0.618674 S\n0.722801 0.018704 0.352737 S\n0.752168 0.031837 0.629258 S\n0.277199 0.981296 0.647263 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nb",
"Ir",
"S"
],
"chemical_system": "Ir-Nb-S",
"density": 4.8286021891440445,
"density_atomic": 0.04796746437598588,
"volume": 500.3391426296697,
"volume_molar": 12.554636436056615,
"formula_full": "Nb6 Ir2 S16",
"formula_reduced": "Nb3IrS8",
"formula_anonymous": "AB3C8",
"energy": -172.53529151,
"energy_per_atom": -7.188970479583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.48729151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.373000Z",
"spacegroup": 15
},
{
"id": "mp-1217902",
"created_at": "2022-09-04T14:39:28.705782Z",
"structure_string": "Ta1 Nb1 Mo1\n1.0\n0.000000 2.349921 6.835367\n1.626018 0.000000 6.835367\n1.626018 2.349921 0.000000\nTa Nb Mo\n1 1 1\ndirect\n0.661831 0.661831 0.338169 Ta\n0.337550 0.337550 0.662450 Nb\n0.000621 0.000621 0.999379 Mo\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ta",
"Nb",
"Mo"
],
"chemical_system": "Mo-Nb-Ta",
"density": 11.755438096378402,
"density_atomic": 0.057431586095729306,
"volume": 52.23606387954318,
"volume_molar": 10.485764314365356,
"formula_full": "Ta1 Nb1 Mo1",
"formula_reduced": "TaNbMo",
"formula_anonymous": "ABC",
"energy": -33.0414425,
"energy_per_atom": -11.013814166666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.0414425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.437000Z",
"spacegroup": 42
}
]
}