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{
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{
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{
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{
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"structure_string": "Ba4 Nd8 S16\n1.0\n4.241722 0.000000 0.000000\n0.000000 11.951367 0.000000\n0.000000 0.000000 14.965295\nBa Nd S\n4 8 16\ndirect\n0.250000 0.236323 0.657604 Ba\n0.750000 0.263677 0.157604 Ba\n0.250000 0.736323 0.842396 Ba\n0.750000 0.763677 0.342396 Ba\n0.250000 0.896196 0.599645 Nd\n0.750000 0.603804 0.099645 Nd\n0.250000 0.396196 0.900355 Nd\n0.750000 0.103804 0.400355 Nd\n0.250000 0.938542 0.109421 Nd\n0.750000 0.561458 0.609421 Nd\n0.250000 0.438542 0.390579 Nd\n0.750000 0.061458 0.890579 Nd\n0.250000 0.496193 0.718139 S\n0.750000 0.003807 0.218139 S\n0.250000 0.996193 0.781861 S\n0.750000 0.503807 0.281861 S\n0.250000 0.647061 0.490698 S\n0.750000 0.852939 0.990698 S\n0.250000 0.147061 0.009302 S\n0.750000 0.352939 0.509302 S\n0.250000 0.725887 0.182905 S\n0.750000 0.774113 0.682905 S\n0.250000 0.225887 0.317095 S\n0.750000 0.274113 0.817095 S\n0.250000 0.941049 0.415705 S\n0.750000 0.558951 0.915705 S\n0.250000 0.441049 0.084295 S\n0.750000 0.058951 0.584295 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Nd",
"S"
],
"chemical_system": "Ba-Nd-S",
"density": 4.850979528926222,
"density_atomic": 0.03690735860569744,
"volume": 758.6562966789394,
"volume_molar": 16.316910739503193,
"formula_full": "Ba4 Nd8 S16",
"formula_reduced": "Ba(NdS2)2",
"formula_anonymous": "AB2C4",
"energy": -178.53859682,
"energy_per_atom": -6.376378457857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.49059682,
"band_gap": 1.6426000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.145000Z",
"spacegroup": 62
},
{
"id": "mp-673874",
"created_at": "2022-09-04T14:45:53.339524Z",
"structure_string": "Ba9 Nd2 S12\n1.0\n6.718318 3.880802 0.000000\n-6.718318 3.880802 0.000000\n0.000000 2.587363 14.529258\nBa Nd S\n9 2 12\ndirect\n0.241366 0.241366 0.239485 Ba\n0.500000 0.500000 0.500000 Ba\n0.758634 0.758634 0.760515 Ba\n0.079041 0.401507 0.761059 Ba\n0.598493 0.920959 0.238941 Ba\n0.831359 0.168641 0.500000 Ba\n0.920959 0.598493 0.238941 Ba\n0.168641 0.831359 0.500000 Ba\n0.401507 0.079041 0.761059 Ba\n0.332773 0.667227 0.000000 Nd\n0.667227 0.332773 0.000000 Nd\n0.594144 0.594144 0.109694 S\n0.875015 0.875015 0.372871 S\n0.962627 0.331932 0.109123 S\n0.124985 0.124985 0.627129 S\n0.209413 0.542544 0.368728 S\n0.405856 0.405856 0.890306 S\n0.331932 0.962627 0.109123 S\n0.457456 0.790587 0.631272 S\n0.542544 0.209413 0.368728 S\n0.668068 0.037373 0.890877 S\n0.790587 0.457456 0.631272 S\n0.037373 0.668068 0.890877 S\n",
"nsites": 23,
"nelements": 3,
"elements": [
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"Nd",
"S"
],
"chemical_system": "Ba-Nd-S",
"density": 4.184529579024226,
"density_atomic": 0.030357944497555633,
"volume": 757.6270521824005,
"volume_molar": 19.837116312288178,
"formula_full": "Ba9 Nd2 S12",
"formula_reduced": "Ba9(NdS6)2",
"formula_anonymous": "A2B9C12",
"energy": -129.32620891,
"energy_per_atom": -5.622878648260869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.29020891,
"band_gap": 2.1851000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.039000Z",
"spacegroup": 12
}
]
}