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{
"id": "mp-1217412",
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{
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{
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{
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"structure_string": "Tl12 Ag12 As8 S24\n1.0\n12.009555 0.000000 0.000000\n0.000000 11.363611 0.000000\n0.000000 6.110107 10.476167\nTl Ag As S\n12 12 8 24\ndirect\n0.985138 0.800184 0.476596 Tl\n0.116103 0.216238 0.886942 Tl\n0.752742 0.161802 0.273256 Tl\n0.485138 0.199816 0.023404 Tl\n0.514862 0.800184 0.976596 Tl\n0.014862 0.199816 0.523404 Tl\n0.383897 0.216238 0.386942 Tl\n0.616103 0.783762 0.613058 Tl\n0.252742 0.838198 0.226744 Tl\n0.247258 0.838198 0.726744 Tl\n0.747258 0.161802 0.773256 Tl\n0.883897 0.783762 0.113058 Tl\n0.625429 0.532861 0.545864 Ag\n0.874571 0.532861 0.045864 Ag\n0.125429 0.467139 0.954136 Ag\n0.347026 0.885580 0.428762 Ag\n0.358907 0.470375 0.072837 Ag\n0.847026 0.114420 0.071238 Ag\n0.152974 0.885580 0.928762 Ag\n0.374571 0.467139 0.454136 Ag\n0.641093 0.529625 0.927163 Ag\n0.652974 0.114420 0.571238 Ag\n0.858907 0.529625 0.427163 Ag\n0.141093 0.470375 0.572837 Ag\n0.903144 0.842062 0.756097 As\n0.596856 0.842062 0.256097 As\n0.144469 0.506217 0.244053 As\n0.403144 0.157938 0.743903 As\n0.355531 0.506217 0.744053 As\n0.855531 0.493783 0.755947 As\n0.644469 0.493783 0.255947 As\n0.096856 0.157938 0.243903 As\n0.822960 0.994629 0.561887 S\n0.575581 0.378901 0.160054 S\n0.755448 0.744742 0.890941 S\n0.416043 0.636932 0.537109 S\n0.824848 0.425518 0.283559 S\n0.967859 0.993660 0.812371 S\n0.255448 0.255258 0.609059 S\n0.032141 0.006340 0.187629 S\n0.532141 0.993660 0.312371 S\n0.244552 0.255258 0.109059 S\n0.924419 0.378901 0.660054 S\n0.675152 0.425518 0.783559 S\n0.424419 0.621099 0.839946 S\n0.677040 0.994629 0.061887 S\n0.177040 0.005371 0.438113 S\n0.467859 0.006340 0.687629 S\n0.583957 0.363068 0.462891 S\n0.175152 0.574482 0.716441 S\n0.322960 0.005371 0.938113 S\n0.075581 0.621099 0.339946 S\n0.916043 0.363068 0.962891 S\n0.744552 0.744742 0.390941 S\n0.324848 0.574482 0.216441 S\n0.083957 0.636932 0.037109 S\n",
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{
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"id": "mp-1205313",
"created_at": "2022-09-04T14:47:32.659871Z",
"structure_string": "Sm2 Ag2 As4\n1.0\n4.026914 0.000000 0.000000\n0.000000 4.026914 0.000000\n0.000000 0.000000 10.546242\nSm Ag As\n2 2 4\ndirect\n0.500000 0.000000 0.229667 Sm\n0.000000 0.500000 0.770333 Sm\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.682509 As\n0.000000 0.500000 0.317491 As\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sm",
"Ag",
"As"
],
"chemical_system": "Ag-As-Sm",
"density": 7.924517136040141,
"density_atomic": 0.046778634978837226,
"volume": 171.01824376917412,
"volume_molar": 12.873699206324494,
"formula_full": "Sm2 Ag2 As4",
"formula_reduced": "SmAgAs2",
"formula_anonymous": "ABC2",
"energy": -39.87565905,
"energy_per_atom": -4.98445738125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.87565905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.215000Z",
"spacegroup": 129
},
{
"id": "mp-867175",
"created_at": "2022-09-04T14:47:22.067932Z",
"structure_string": "Sm4 Ag4 As8\n1.0\n4.032152 0.000000 0.000000\n0.000000 4.059981 0.000000\n0.000000 0.000000 21.217173\nSm Ag As\n4 4 8\ndirect\n0.750000 0.229785 0.115259 Sm\n0.250000 0.729785 0.384741 Sm\n0.750000 0.270215 0.615259 Sm\n0.250000 0.770215 0.884741 Sm\n0.250000 0.227796 0.249983 Ag\n0.750000 0.727796 0.250017 Ag\n0.250000 0.272204 0.749983 Ag\n0.750000 0.772204 0.750017 Ag\n0.250000 0.727929 0.158584 As\n0.750000 0.227929 0.341416 As\n0.250000 0.772071 0.658584 As\n0.750000 0.272071 0.841416 As\n0.750000 0.705768 0.001405 As\n0.250000 0.205768 0.498595 As\n0.750000 0.794232 0.501405 As\n0.250000 0.294232 0.998595 As\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ag-As-Sm",
"density": 7.803632930423694,
"density_atomic": 0.04606505230469285,
"volume": 347.3348927114973,
"volume_molar": 13.073122592300841,
"formula_full": "Sm4 Ag4 As8",
"formula_reduced": "SmAgAs2",
"formula_anonymous": "ABC2",
"energy": -79.7993898,
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"total_magnetization": 2.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.958000Z",
"spacegroup": 62
}
]
}