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{
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{
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{
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{
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"structure_string": "K4 Cd4 Cl12 O4\n1.0\n0.000000 -4.022545 0.000000\n-7.969165 0.000000 0.000000\n0.000000 0.000000 -19.186579\nK Cd Cl O\n4 4 12 4\ndirect\n0.250000 0.404331 0.803762 K\n0.250000 0.904331 0.696238 K\n0.750000 0.595669 0.196238 K\n0.750000 0.095669 0.303762 K\n0.750000 0.958069 0.909884 Cd\n0.750000 0.458069 0.590116 Cd\n0.250000 0.041931 0.090116 Cd\n0.250000 0.541931 0.409884 Cd\n0.750000 0.107316 0.791650 Cl\n0.750000 0.607316 0.708350 Cl\n0.250000 0.892684 0.208350 Cl\n0.250000 0.392684 0.291650 Cl\n0.250000 0.757552 0.873611 Cl\n0.250000 0.257552 0.626389 Cl\n0.750000 0.242448 0.126389 Cl\n0.750000 0.742448 0.373611 Cl\n0.750000 0.837210 0.041049 Cl\n0.750000 0.337210 0.458951 Cl\n0.250000 0.162790 0.958951 Cl\n0.250000 0.662790 0.541049 Cl\n0.750000 0.471763 0.918547 O\n0.750000 0.971763 0.581453 O\n0.250000 0.528237 0.081453 O\n0.250000 0.028237 0.418547 O\n",
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{
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{
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{
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"id": "mp-640341",
"created_at": "2022-09-04T14:40:04.099740Z",
"structure_string": "Mo12 S28 Cl16\n1.0\n12.358682 0.000000 0.000000\n0.000000 9.586971 0.000000\n0.000000 7.713009 12.113478\nMo S Cl\n12 28 16\ndirect\n0.745505 0.120499 0.293708 Mo\n0.380685 0.641700 0.217473 Mo\n0.160171 0.600242 0.222893 Mo\n0.660171 0.399758 0.277107 Mo\n0.880685 0.358300 0.282527 Mo\n0.119315 0.641700 0.717473 Mo\n0.339829 0.600242 0.722893 Mo\n0.245505 0.879501 0.206292 Mo\n0.619315 0.358300 0.782527 Mo\n0.839829 0.399758 0.777107 Mo\n0.254495 0.879501 0.706292 Mo\n0.754495 0.120499 0.793708 Mo\n0.235543 0.602379 0.859951 S\n0.047256 0.821159 0.218074 S\n0.621660 0.070942 0.930758 S\n0.280899 0.591828 0.094534 S\n0.052604 0.896856 0.707339 S\n0.452744 0.821159 0.718074 S\n0.878340 0.070942 0.430758 S\n0.707425 0.614725 0.751396 S\n0.552604 0.103144 0.792661 S\n0.622532 0.119928 0.423994 S\n0.264457 0.602379 0.359951 S\n0.292575 0.385275 0.248604 S\n0.122532 0.880072 0.076006 S\n0.735543 0.397621 0.640049 S\n0.378340 0.929058 0.069242 S\n0.219101 0.591828 0.594534 S\n0.877468 0.119928 0.923994 S\n0.121660 0.929058 0.569242 S\n0.719101 0.408172 0.905466 S\n0.547256 0.178841 0.281926 S\n0.780899 0.408172 0.405466 S\n0.947396 0.103144 0.292661 S\n0.792575 0.614725 0.251396 S\n0.447396 0.896856 0.207339 S\n0.377468 0.880072 0.576006 S\n0.952744 0.178841 0.781926 S\n0.764457 0.397621 0.140049 S\n0.207425 0.385275 0.748604 S\n0.951822 0.616732 0.618905 Cl\n0.763636 0.066185 0.641883 Cl\n0.548178 0.616732 0.118905 Cl\n0.784150 0.820385 0.904456 Cl\n0.715850 0.820385 0.404456 Cl\n0.987907 0.472992 0.870196 Cl\n0.284150 0.179615 0.595544 Cl\n0.512093 0.472992 0.370196 Cl\n0.012093 0.527008 0.129804 Cl\n0.048178 0.383268 0.381095 Cl\n0.736364 0.066185 0.141883 Cl\n0.263636 0.933815 0.858117 Cl\n0.215850 0.179615 0.095544 Cl\n0.487907 0.527008 0.629804 Cl\n0.451822 0.383268 0.881095 Cl\n0.236364 0.933815 0.358117 Cl\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mo",
"S",
"Cl"
],
"chemical_system": "Cl-Mo-S",
"density": 3.0270680222651745,
"density_atomic": 0.03901805358777281,
"volume": 1435.2330485688008,
"volume_molar": 15.434241860509347,
"formula_full": "Mo12 S28 Cl16",
"formula_reduced": "Mo3S7Cl4",
"formula_anonymous": "A3B4C7",
"energy": -339.28473001000003,
"energy_per_atom": -6.058655893035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.37673001,
"band_gap": 1.5264000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.978000Z",
"spacegroup": 14
},
{
"id": "mp-1228486",
"created_at": "2022-09-04T14:46:11.576666Z",
"structure_string": "Ba4 Nd2 Ga2 S10\n1.0\n-8.221352 -0.106334 0.000000\n0.106334 8.221352 0.000000\n-4.057510 4.057510 -6.826632\nBa Nd Ga S\n4 2 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.750000 0.750000 0.500000 Ba\n0.841668 0.658332 0.000000 Ba\n0.158332 0.341668 0.000000 Ba\n0.666408 0.166408 0.000000 Nd\n0.333592 0.833592 0.000000 Nd\n0.752392 0.252392 0.495216 Ga\n0.247608 0.747608 0.504784 Ga\n0.222730 0.000681 0.276589 S\n0.500681 0.722730 0.276589 S\n0.011920 0.511920 0.292020 S\n0.696060 0.196060 0.292020 S\n0.777270 0.999319 0.723411 S\n0.499319 0.277270 0.723411 S\n0.988080 0.488080 0.707980 S\n0.303940 0.803940 0.707980 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Ga",
"S"
],
"chemical_system": "Ba-Ga-Nd-S",
"density": 4.671603696062709,
"density_atomic": 0.03901684819971102,
"volume": 461.33916065863355,
"volume_molar": 15.43471868659192,
"formula_full": "Ba4 Nd2 Ga2 S10",
"formula_reduced": "Ba2NdGaS5",
"formula_anonymous": "ABC2D5",
"energy": -100.00976619,
"energy_per_atom": -5.5560981216666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.97976619,
"band_gap": 1.8105,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.522000Z",
"spacegroup": 69
}
]
}