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{
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{
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{
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{
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{
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"structure_string": "Tb16 Ga4 Sb4 S36\n1.0\n6.959030 -7.072421 0.000000\n6.959030 7.072421 0.000000\n0.000000 0.000000 13.583021\nTb Ga Sb S\n16 4 4 36\ndirect\n0.091208 0.127539 0.186691 Tb\n0.872461 0.908791 0.813309 Tb\n0.591209 0.627539 0.313309 Tb\n0.372461 0.408791 0.686691 Tb\n0.320559 0.336835 0.399067 Tb\n0.663165 0.679441 0.600933 Tb\n0.820559 0.836835 0.100933 Tb\n0.163165 0.179441 0.899067 Tb\n0.042835 0.625196 0.317645 Tb\n0.374804 0.957165 0.682355 Tb\n0.542835 0.125196 0.182355 Tb\n0.874804 0.457165 0.817645 Tb\n0.327973 0.449839 0.103735 Tb\n0.550161 0.672027 0.896265 Tb\n0.827973 0.949839 0.396265 Tb\n0.050161 0.172027 0.603735 Tb\n0.823899 0.385975 0.091606 Ga\n0.614025 0.176101 0.908394 Ga\n0.323899 0.885975 0.408394 Ga\n0.114025 0.676101 0.591606 Ga\n0.831519 0.329085 0.386981 Sb\n0.670915 0.168481 0.613019 Sb\n0.331519 0.829085 0.113019 Sb\n0.170915 0.668481 0.886981 Sb\n0.014877 0.163630 0.400606 S\n0.836370 0.985123 0.599394 S\n0.514877 0.663630 0.099394 S\n0.336370 0.485123 0.900606 S\n0.147278 0.663226 0.081080 S\n0.336774 0.852722 0.918920 S\n0.647278 0.163226 0.418920 S\n0.836774 0.352722 0.581080 S\n0.818345 0.204204 0.197671 S\n0.795796 0.181655 0.802329 S\n0.318345 0.704204 0.302329 S\n0.295796 0.681655 0.697671 S\n0.821701 0.576381 0.190823 S\n0.423619 0.178299 0.809177 S\n0.321701 0.076381 0.309177 S\n0.923619 0.678299 0.690823 S\n0.125911 0.874089 0.500000 S\n0.625911 0.374089 0.000000 S\n0.117327 0.491369 0.490145 S\n0.508631 0.882673 0.509855 S\n0.617327 0.991369 0.009855 S\n0.008631 0.382673 0.990145 S\n0.812406 0.680993 0.431663 S\n0.319007 0.187594 0.568337 S\n0.312406 0.180993 0.068337 S\n0.819007 0.687594 0.931663 S\n0.003034 0.881276 0.248805 S\n0.118724 0.996966 0.751195 S\n0.503034 0.381276 0.251195 S\n0.618724 0.496966 0.748805 S\n0.499460 0.500540 0.500000 S\n0.999460 0.000540 0.000000 S\n0.142086 0.390074 0.245786 S\n0.609926 0.857914 0.754214 S\n0.642086 0.890074 0.254214 S\n0.109926 0.357914 0.745786 S\n",
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"nelements": 4,
"elements": [
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"S"
],
"chemical_system": "Ga-S-Sb-Tb",
"density": 5.5429422513449325,
"density_atomic": 0.04487537273430249,
"volume": 1337.036248261317,
"volume_molar": 13.419700813753261,
"formula_full": "Tb16 Ga4 Sb4 S36",
"formula_reduced": "Tb4GaSbS9",
"formula_anonymous": "ABC4D9",
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -344.25672082,
"band_gap": 2.0623000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.585000Z",
"spacegroup": 41
},
{
"id": "mp-6824",
"created_at": "2022-09-04T14:44:56.791164Z",
"structure_string": "Na4 Zr2 Si8 O22\n1.0\n5.123674 5.595621 0.000000\n-5.123674 5.595621 0.000000\n0.000000 1.581434 8.548489\nNa Zr Si O\n4 2 8 22\ndirect\n0.924375 0.075625 0.250000 Na\n0.075625 0.924375 0.750000 Na\n0.605819 0.394181 0.250000 Na\n0.394181 0.605819 0.750000 Na\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.807958 0.663506 0.639273 Si\n0.192042 0.336494 0.360727 Si\n0.663506 0.807958 0.139273 Si\n0.267391 0.833046 0.073083 Si\n0.166954 0.732609 0.426917 Si\n0.732609 0.166954 0.926917 Si\n0.833046 0.267391 0.573083 Si\n0.336494 0.192042 0.860727 Si\n0.372269 0.205817 0.354669 O\n0.794183 0.627731 0.145331 O\n0.627731 0.794183 0.645331 O\n0.205817 0.372269 0.854669 O\n0.372797 0.104076 0.698912 O\n0.895924 0.627203 0.801088 O\n0.627203 0.895924 0.301088 O\n0.104076 0.372797 0.198912 O\n0.286654 0.823643 0.530913 O\n0.176357 0.713346 0.969087 O\n0.713346 0.176357 0.469087 O\n0.823643 0.286654 0.030913 O\n0.473864 0.756066 0.086151 O\n0.243934 0.526136 0.413849 O\n0.840704 0.159296 0.750000 O\n0.159296 0.840704 0.250000 O\n0.041283 0.246399 0.496299 O\n0.753601 0.958717 0.003701 O\n0.958717 0.753601 0.503701 O\n0.246399 0.041283 0.996299 O\n0.756066 0.473864 0.586151 O\n0.526136 0.243934 0.913849 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Zr",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Zr",
"density": 2.8831634610195844,
"density_atomic": 0.07344350030572222,
"volume": 490.17271576304654,
"volume_molar": 8.199691919545938,
"formula_full": "Na4 Zr2 Si8 O22",
"formula_reduced": "Na2ZrSi4O11",
"formula_anonymous": "AB2C4D11",
"energy": -289.69753634999995,
"energy_per_atom": -8.0471537875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.58353635,
"band_gap": 4.5795,
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"is_magnetic": false,
"total_magnetization": 0.0019479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.117000Z",
"spacegroup": 15
},
{
"id": "mp-1106367",
"created_at": "2022-09-04T14:44:59.678835Z",
"structure_string": "Hg4 S16\n1.0\n9.689377 0.000000 0.000000\n0.000000 12.173387 0.000000\n0.000000 0.000000 13.192519\nHg S\n4 16\ndirect\n0.604632 0.905847 0.250000 Hg\n0.395368 0.094153 0.750000 Hg\n0.895368 0.905847 0.750000 Hg\n0.104632 0.094153 0.250000 Hg\n0.881806 0.475599 0.668874 S\n0.118194 0.524401 0.168874 S\n0.618194 0.475599 0.331126 S\n0.381806 0.524401 0.831126 S\n0.118194 0.524401 0.331126 S\n0.881806 0.475599 0.831126 S\n0.381806 0.524401 0.668874 S\n0.618194 0.475599 0.168874 S\n0.630116 0.626501 0.129865 S\n0.369884 0.373499 0.629865 S\n0.869884 0.626501 0.870135 S\n0.130116 0.373499 0.370135 S\n0.369884 0.373499 0.870135 S\n0.630116 0.626501 0.370135 S\n0.130116 0.373499 0.129865 S\n0.869884 0.626501 0.629865 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Hg",
"S"
],
"chemical_system": "Hg-S",
"density": 1.4036923204144205,
"density_atomic": 0.012852718169663855,
"volume": 1556.0910724087769,
"volume_molar": 46.85499736712504,
"formula_full": "Hg4 S16",
"formula_reduced": "HgS4",
"formula_anonymous": "AB4",
"energy": -71.14870239,
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"total_magnetization": 5.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.737000Z",
"spacegroup": 57
}
]
}