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"structure_string": "Ca2 Sn2 S6\n1.0\n10.040271 17.248054 0.000000\n-10.040271 17.248054 0.000000\n0.000000 9.442268 16.122195\nCa Sn S\n2 2 6\ndirect\n0.735478 0.764623 0.245852 Ca\n0.235377 0.264522 0.754148 Ca\n0.500002 0.499998 0.000000 Sn\n0.999997 0.000003 0.500000 Sn\n0.034556 0.982779 0.942788 S\n0.017221 0.965444 0.057212 S\n0.482765 0.534729 0.541184 S\n0.465271 0.517235 0.458816 S\n0.256085 0.243954 0.315950 S\n0.756046 0.743915 0.684050 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 0.1516528638117836,
"density_atomic": 0.0017908544743125607,
"volume": 5583.926635824841,
"volume_molar": 336.2719219445045,
"formula_full": "Ca2 Sn2 S6",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -21.996252150000004,
"energy_per_atom": -2.199625215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.97825215,
"band_gap": 0.0442,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.5698615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.648000Z",
"spacegroup": 5
},
{
"id": "mp-1206220",
"created_at": "2022-09-04T14:45:11.698719Z",
"structure_string": "K2 Dy2 I6\n1.0\n2.151177 -7.950284 0.000000\n2.151177 7.950284 0.000000\n0.000000 0.000000 11.668159\nK Dy I\n2 2 6\ndirect\n0.246917 0.753083 0.250000 K\n0.753083 0.246917 0.750000 K\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.634928 0.365072 0.055312 I\n0.365072 0.634928 0.944688 I\n0.365072 0.634928 0.555312 I\n0.634928 0.365072 0.444688 I\n0.928787 0.071213 0.250000 I\n0.071213 0.928787 0.750000 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Dy",
"I"
],
"chemical_system": "Dy-I-K",
"density": 4.8455546260110784,
"density_atomic": 0.025055834810699642,
"volume": 399.10863379932886,
"volume_molar": 24.034883712708517,
"formula_full": "K2 Dy2 I6",
"formula_reduced": "KDyI3",
"formula_anonymous": "ABC3",
"energy": -35.13893937,
"energy_per_atom": -3.513893937,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -32.86493937,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.8551486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.940000Z",
"spacegroup": 63
}
]
}