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{
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{
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"structure_string": "Ce6 Si4 Sn6\n1.0\n2.258800 -3.912356 0.000000\n2.258800 3.912356 0.000000\n0.000000 0.000000 23.796494\nCe Si Sn\n6 4 6\ndirect\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.076137 Ce\n0.666667 0.333333 0.923863 Ce\n0.666667 0.333333 0.576137 Ce\n0.333333 0.666667 0.423863 Ce\n0.000000 0.000000 0.167732 Si\n0.000000 0.000000 0.832268 Si\n0.000000 0.000000 0.667732 Si\n0.000000 0.000000 0.332268 Si\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.333333 0.666667 0.659049 Sn\n0.666667 0.333333 0.340951 Sn\n0.666667 0.333333 0.159049 Sn\n0.333333 0.666667 0.840951 Sn\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:32.345173Z",
"structure_string": "Mn1 Se1\n1.0\n0.000000 2.973404 2.973404\n2.973404 0.000000 2.973404\n2.973404 2.973404 0.000000\nMn Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Se\n",
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{
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"structure_string": "Ba2 Mg12 Mn2\n1.0\n5.169863 0.000000 0.000000\n0.000000 6.871127 0.000000\n0.000000 0.000000 11.842283\nBa Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.170236 Ba\n0.500000 0.000000 0.670236 Ba\n0.000000 0.222757 0.070988 Mg\n0.000000 0.777243 0.070988 Mg\n0.000000 0.500000 0.833998 Mg\n0.500000 0.232624 0.918424 Mg\n0.500000 0.767376 0.918424 Mg\n0.500000 0.500000 0.661284 Mg\n0.000000 0.722757 0.570988 Mg\n0.000000 0.277243 0.570988 Mg\n0.000000 0.000000 0.333998 Mg\n0.500000 0.732624 0.418424 Mg\n0.500000 0.267376 0.418424 Mg\n0.500000 0.000000 0.161284 Mg\n0.000000 0.500000 0.355659 Mn\n0.000000 0.000000 0.855659 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Mn"
],
"chemical_system": "Ba-Mg-Mn",
"density": 2.6691651963933882,
"density_atomic": 0.03803448472290717,
"volume": 420.67087582663163,
"volume_molar": 15.833370174127857,
"formula_full": "Ba2 Mg12 Mn2",
"formula_reduced": "BaMg6Mn",
"formula_anonymous": "ABC6",
"energy": -37.62345456,
"energy_per_atom": -2.35146591,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.62345456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.191775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.543000Z",
"spacegroup": 38
},
{
"id": "mp-1223433",
"created_at": "2022-09-04T14:41:47.416382Z",
"structure_string": "K1 Bi1 S2\n1.0\n4.261900 0.000000 0.000000\n0.000000 4.261900 0.000000\n0.000000 0.000000 5.790006\nK Bi S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Bi-K-S",
"density": 4.929564732891623,
"density_atomic": 0.03803421585274745,
"volume": 105.16846240464965,
"volume_molar": 15.833482102839206,
"formula_full": "K1 Bi1 S2",
"formula_reduced": "KBiS2",
"formula_anonymous": "ABC2",
"energy": -16.40413812,
"energy_per_atom": -4.10103453,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.39813812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.869000Z",
"spacegroup": 123
},
{
"id": "mp-558199",
"created_at": "2022-09-04T14:43:54.059711Z",
"structure_string": "Cu4 As16 S12 Cl4\n1.0\n7.514071 0.000000 0.000000\n0.000000 11.192177 0.000000\n0.000000 0.000000 11.254812\nCu As S Cl\n4 16 12 4\ndirect\n0.000000 0.692293 0.750000 Cu\n0.500000 0.692293 0.750000 Cu\n0.000000 0.307707 0.250000 Cu\n0.500000 0.307707 0.250000 Cu\n0.250000 0.251497 0.787685 As\n0.583167 0.361935 0.552858 As\n0.083167 0.361935 0.947142 As\n0.250000 0.923854 0.559887 As\n0.083167 0.638065 0.447142 As\n0.416833 0.361935 0.947142 As\n0.250000 0.076146 0.059887 As\n0.916833 0.638065 0.052858 As\n0.416833 0.638065 0.447142 As\n0.916833 0.361935 0.552858 As\n0.750000 0.923854 0.940113 As\n0.750000 0.748503 0.212315 As\n0.750000 0.076146 0.440113 As\n0.250000 0.748503 0.287685 As\n0.750000 0.251497 0.712315 As\n0.583167 0.638065 0.052858 As\n0.982134 0.209736 0.425430 S\n0.250000 0.062924 0.859823 S\n0.750000 0.937076 0.140177 S\n0.982134 0.790264 0.925430 S\n0.017866 0.209736 0.074570 S\n0.250000 0.937076 0.359823 S\n0.517866 0.209736 0.425430 S\n0.017866 0.790264 0.574570 S\n0.482134 0.790264 0.574570 S\n0.482134 0.209736 0.074570 S\n0.750000 0.062924 0.640177 S\n0.517866 0.790264 0.925430 S\n0.250000 0.560606 0.770757 Cl\n0.250000 0.439394 0.270757 Cl\n0.750000 0.439394 0.229243 Cl\n0.750000 0.560606 0.729243 Cl\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"As",
"S",
"Cl"
],
"chemical_system": "As-Cl-Cu-S",
"density": 3.4728116794774797,
"density_atomic": 0.03803420926876769,
"volume": 946.5163254902185,
"volume_molar": 15.83348484372242,
"formula_full": "Cu4 As16 S12 Cl4",
"formula_reduced": "CuAs4S3Cl",
"formula_anonymous": "ABC3D4",
"energy": -164.33673048999998,
"energy_per_atom": -4.564909180277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.84473049,
"band_gap": 1.4116,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.153000Z",
"spacegroup": 57
}
]
}