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{
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{
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{
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{
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{
"id": "mp-1203521",
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"structure_string": "Cd2 Re4 H16 C4 S4 N8 O16\n1.0\n6.169298 0.000000 0.000000\n0.000000 11.834278 0.000000\n-0.745895 0.000000 10.868465\nCd Re H C S N O\n2 4 16 4 4 8 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.485402 0.779233 0.941784 Re\n0.514598 0.279233 0.558216 Re\n0.514598 0.220767 0.058216 Re\n0.485402 0.720767 0.441784 Re\n0.625743 0.041627 0.349478 H\n0.374257 0.541627 0.150522 H\n0.374257 0.958373 0.650522 H\n0.625743 0.458373 0.849478 H\n0.691297 0.924846 0.259443 H\n0.308703 0.424846 0.240557 H\n0.308703 0.075154 0.740557 H\n0.691297 0.575154 0.759443 H\n0.897656 0.175310 0.405125 H\n0.102344 0.675310 0.094875 H\n0.102344 0.824690 0.594875 H\n0.897656 0.324690 0.905125 H\n0.157869 0.156663 0.354335 H\n0.842131 0.656663 0.145665 H\n0.842131 0.843337 0.645665 H\n0.157869 0.343337 0.854335 H\n0.939995 0.034663 0.298058 C\n0.060005 0.534663 0.201942 C\n0.060005 0.965337 0.701942 C\n0.939995 0.465337 0.798058 C\n0.128356 0.958817 0.219742 S\n0.871644 0.458817 0.280258 S\n0.871644 0.041183 0.780258 S\n0.128356 0.541183 0.719742 S\n0.736425 0.998863 0.301360 N\n0.263575 0.498863 0.198640 N\n0.263575 0.001137 0.698640 N\n0.736425 0.501137 0.801360 N\n0.003335 0.128214 0.358933 N\n0.996665 0.628214 0.141067 N\n0.996665 0.871786 0.641067 N\n0.003335 0.371786 0.858933 N\n0.218881 0.832180 0.949384 O\n0.781119 0.332180 0.550616 O\n0.781119 0.167820 0.050616 O\n0.218881 0.667820 0.449384 O\n0.673788 0.872023 0.017193 O\n0.326212 0.372023 0.482807 O\n0.326212 0.127977 0.982807 O\n0.673788 0.627977 0.517193 O\n0.546527 0.762683 0.788799 O\n0.453473 0.262683 0.711201 O\n0.453473 0.237317 0.211201 O\n0.546527 0.737317 0.288799 O\n0.501975 0.647368 0.015062 O\n0.498025 0.147368 0.484938 O\n0.498025 0.352632 0.984938 O\n0.501975 0.852632 0.515062 O\n",
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{
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{
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{
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"updated_at": "2021-11-28T01:36:53.091000Z",
"spacegroup": 15
},
{
"id": "mp-1224429",
"created_at": "2022-09-04T14:45:08.049874Z",
"structure_string": "Hg30 As16 Cl24\n1.0\n12.534538 0.000000 0.000000\n0.000000 12.533664 0.000000\n0.000000 0.034389 12.535775\nHg As Cl\n30 16 24\ndirect\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.218921 0.290214 0.026481 Hg\n0.718921 0.709786 0.473519 Hg\n0.781331 0.210172 0.526577 Hg\n0.281331 0.789828 0.973423 Hg\n0.290348 0.026754 0.218580 Hg\n0.710226 0.473850 0.719013 Hg\n0.210226 0.526150 0.780987 Hg\n0.790348 0.973246 0.281420 Hg\n0.026617 0.218933 0.290080 Hg\n0.473540 0.718643 0.710034 Hg\n0.526617 0.781067 0.209920 Hg\n0.973540 0.281357 0.789966 Hg\n0.781079 0.709786 0.973519 Hg\n0.281079 0.290214 0.526481 Hg\n0.218669 0.789828 0.473423 Hg\n0.718669 0.210172 0.026577 Hg\n0.709652 0.973246 0.781420 Hg\n0.289774 0.526150 0.280987 Hg\n0.789774 0.473850 0.219013 Hg\n0.209652 0.026754 0.718580 Hg\n0.973383 0.781067 0.709920 Hg\n0.526460 0.281357 0.289966 Hg\n0.473383 0.218933 0.790080 Hg\n0.026460 0.718643 0.210034 Hg\n0.167378 0.332557 0.832547 As\n0.667378 0.667443 0.667453 As\n0.832192 0.167838 0.332261 As\n0.332192 0.832162 0.167739 As\n0.832622 0.667443 0.167453 As\n0.332622 0.332557 0.332547 As\n0.167808 0.832162 0.667739 As\n0.667808 0.167838 0.832261 As\n0.219113 0.219219 0.219078 As\n0.719113 0.780781 0.280922 As\n0.781255 0.281374 0.718806 As\n0.281255 0.718626 0.781194 As\n0.780887 0.780781 0.780922 As\n0.280887 0.219219 0.719078 As\n0.218745 0.718626 0.281194 As\n0.718745 0.281374 0.218806 As\n0.458192 0.288288 0.034616 Cl\n0.958192 0.711712 0.465384 Cl\n0.541530 0.213658 0.534531 Cl\n0.041530 0.786342 0.965469 Cl\n0.288092 0.034767 0.458202 Cl\n0.713476 0.465613 0.958449 Cl\n0.213476 0.534387 0.541551 Cl\n0.788092 0.965233 0.041798 Cl\n0.034293 0.458320 0.286539 Cl\n0.465133 0.958309 0.711914 Cl\n0.534293 0.541680 0.213461 Cl\n0.965133 0.041691 0.788086 Cl\n0.541808 0.711712 0.965384 Cl\n0.041808 0.288288 0.534616 Cl\n0.458470 0.786342 0.465469 Cl\n0.958470 0.213658 0.034531 Cl\n0.711908 0.965233 0.541798 Cl\n0.286524 0.534387 0.041551 Cl\n0.786524 0.465613 0.458449 Cl\n0.211908 0.034767 0.958202 Cl\n0.965707 0.541680 0.713461 Cl\n0.534867 0.041691 0.288086 Cl\n0.465707 0.458320 0.786539 Cl\n0.034867 0.958309 0.211914 Cl\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Hg",
"As",
"Cl"
],
"chemical_system": "As-Cl-Hg",
"density": 6.802063540135651,
"density_atomic": 0.03554352301429376,
"volume": 1969.4164805174105,
"volume_molar": 16.943004658199488,
"formula_full": "Hg30 As16 Cl24",
"formula_reduced": "Hg15(As2Cl3)4",
"formula_anonymous": "A8B12C15",
"energy": -168.11876411999998,
"energy_per_atom": -2.401696630285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.38276412,
"band_gap": 1.3083,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.747000Z",
"spacegroup": 14
},
{
"id": "mp-13993",
"created_at": "2022-09-04T14:45:08.062526Z",
"structure_string": "Ti3 Ni1 S6\n1.0\n5.926321 -2.935405 0.000000\n5.926321 2.935405 0.000000\n4.472367 0.000000 4.871943\nTi Ni S\n3 1 6\ndirect\n0.329459 0.329459 0.329459 Ti\n0.670541 0.670541 0.670541 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ni\n0.583992 0.909875 0.250283 S\n0.909875 0.250283 0.583992 S\n0.250283 0.583992 0.909875 S\n0.416008 0.090125 0.749717 S\n0.749717 0.416008 0.090125 S\n0.090125 0.749717 0.416008 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ti",
"Ni",
"S"
],
"chemical_system": "Ni-S-Ti",
"density": 3.8664612617765917,
"density_atomic": 0.05899491839442458,
"volume": 169.5061248011671,
"volume_molar": 10.207897432347554,
"formula_full": "Ti3 Ni1 S6",
"formula_reduced": "Ti3NiS6",
"formula_anonymous": "AB3C6",
"energy": -69.23050902,
"energy_per_atom": -6.923050902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.21250902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.386000Z",
"spacegroup": 148
}
]
}