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{
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{
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{
"id": "mp-561489",
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"structure_string": "Ag4 Te4 O12\n1.0\n7.529126 0.000000 0.000000\n0.000000 5.528909 0.000000\n0.000000 1.356952 6.922892\nAg Te O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.750000 0.442994 0.813807 Ag\n0.250000 0.557006 0.186193 Ag\n0.250000 0.480731 0.682998 Te\n0.750000 0.519269 0.317002 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.488137 0.768546 0.326234 O\n0.935583 0.260660 0.276740 O\n0.250000 0.336395 0.945269 O\n0.250000 0.104756 0.436721 O\n0.011863 0.768546 0.326234 O\n0.750000 0.895244 0.563279 O\n0.564417 0.260660 0.276740 O\n0.064417 0.739340 0.723260 O\n0.988137 0.231454 0.673766 O\n0.511863 0.231454 0.673766 O\n0.435583 0.739340 0.723260 O\n0.750000 0.663605 0.054731 O\n",
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{
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"structure_string": "Ag4 Te4 N4 O20\n1.0\n5.369334 0.000000 0.000000\n0.000000 5.708750 0.000000\n0.000000 0.000000 14.528989\nAg Te N O\n4 4 4 20\ndirect\n0.250000 0.500000 0.614018 Ag\n0.750000 0.500000 0.385982 Ag\n0.250000 0.000000 0.114018 Ag\n0.750000 0.000000 0.885982 Ag\n0.750000 0.000000 0.560841 Te\n0.250000 0.000000 0.439159 Te\n0.250000 0.500000 0.939159 Te\n0.750000 0.500000 0.060841 Te\n0.750000 0.500000 0.743134 N\n0.750000 0.000000 0.243134 N\n0.250000 0.000000 0.756866 N\n0.250000 0.500000 0.256866 N\n0.935344 0.296885 0.976505 O\n0.101704 0.133552 0.714491 O\n0.898296 0.866448 0.285509 O\n0.398296 0.633552 0.214491 O\n0.564656 0.703115 0.976505 O\n0.101704 0.366448 0.214491 O\n0.398296 0.866448 0.714491 O\n0.601704 0.133552 0.285509 O\n0.750000 0.500000 0.654626 O\n0.250000 0.500000 0.345374 O\n0.601704 0.366448 0.785509 O\n0.064656 0.703115 0.023495 O\n0.750000 0.000000 0.154626 O\n0.898296 0.633552 0.785509 O\n0.250000 0.000000 0.845374 O\n0.064656 0.796885 0.523495 O\n0.435344 0.296885 0.023495 O\n0.435344 0.203115 0.523495 O\n0.564656 0.796885 0.476505 O\n0.935344 0.203115 0.476505 O\n",
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{
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"created_at": "2022-09-04T14:42:59.530902Z",
"structure_string": "Ag4 Te2 S6\n1.0\n5.830437 3.460021 0.000000\n-5.830437 3.460021 0.000000\n0.000000 3.290609 7.299217\nAg Te S\n4 2 6\ndirect\n0.371238 0.306075 0.124539 Ag\n0.090401 0.680057 0.081662 Ag\n0.306075 0.371238 0.624539 Ag\n0.680057 0.090401 0.581662 Ag\n0.711929 0.994474 0.097247 Te\n0.994474 0.711929 0.597247 Te\n0.116336 0.355115 0.945834 S\n0.355115 0.116336 0.445834 S\n0.723742 0.776291 0.484510 S\n0.776291 0.723742 0.984510 S\n0.084255 0.510486 0.407207 S\n0.510486 0.084255 0.907207 S\n",
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{
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"structure_string": "Ag4 Te2 O8\n1.0\n-0.012709 6.512976 5.259368\n3.276391 -0.018797 5.275077\n3.292064 6.533163 -0.033773\nAg Te O\n4 2 8\ndirect\n0.222335 0.228735 0.528698 Ag\n0.528112 0.533718 0.221112 Ag\n0.776706 0.781284 0.471366 Ag\n0.475745 0.472972 0.772373 Ag\n0.127734 0.127061 0.123054 Te\n0.871681 0.878495 0.877186 Te\n0.153703 0.319805 0.254314 O\n0.779764 0.259294 0.310661 O\n0.255983 0.780199 0.151663 O\n0.319634 0.150107 0.775537 O\n0.680085 0.855630 0.225156 O\n0.742737 0.226634 0.850435 O\n0.222194 0.739675 0.683600 O\n0.842110 0.688204 0.748912 O\n",
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{
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{
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{
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{
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"spacegroup": 9
},
{
"id": "mp-1182991",
"created_at": "2022-09-04T14:47:12.389751Z",
"structure_string": "Ag4 Te2 O12\n1.0\n8.504040 3.043624 -0.009575\n0.009316 2.998174 5.340682\n8.493122 0.002897 5.357290\nAg Te O\n4 2 12\ndirect\n0.854275 0.598850 0.801902 Ag\n0.744331 0.813298 0.600021 Ag\n0.448183 0.503092 0.395224 Ag\n0.652631 0.408353 0.503940 Ag\n0.234812 0.260569 0.268895 Te\n0.978098 0.018120 0.018254 Te\n0.597355 0.260328 0.997647 O\n0.143428 0.000666 0.260903 O\n0.254132 0.103039 0.656079 O\n0.984083 0.656297 0.105929 O\n0.360766 0.531682 0.238892 O\n0.866146 0.228723 0.533400 O\n0.007911 0.384861 0.890252 O\n0.717563 0.880389 0.384868 O\n0.138897 0.959235 0.546581 O\n0.362726 0.538517 0.960510 O\n0.707169 0.891460 0.108731 O\n0.294111 0.109350 0.879700 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ag",
"Te",
"O"
],
"chemical_system": "Ag-O-Te",
"density": 5.313223654483257,
"density_atomic": 0.0655477639569491,
"volume": 274.6089097993055,
"volume_molar": 9.187408382008671,
"formula_full": "Ag4 Te2 O12",
"formula_reduced": "Ag2TeO6",
"formula_anonymous": "AB2C6",
"energy": -86.730188,
"energy_per_atom": -4.818343777777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.486188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.464698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.264000Z",
"spacegroup": 9
},
{
"id": "mp-1193238",
"created_at": "2022-09-04T14:39:13.507849Z",
"structure_string": "Ag4 Te2 H8 O12\n1.0\n0.000000 4.554419 9.391669\n3.267925 0.000000 9.391669\n3.267925 4.554419 0.000000\nAg Te H O\n4 2 8 12\ndirect\n0.660172 0.184398 0.868802 Ag\n0.868802 0.286628 0.660172 Ag\n0.065602 0.589828 0.963372 Ag\n0.963372 0.381198 0.065602 Ag\n0.247373 0.752627 0.247373 Te\n0.497373 0.002627 0.497373 Te\n0.224508 0.755229 0.802787 H\n0.802787 0.217475 0.224508 H\n0.494771 0.025492 0.032525 H\n0.032525 0.447213 0.494771 H\n0.936568 0.802518 0.455210 H\n0.455210 0.805704 0.936568 H\n0.447482 0.313432 0.444296 H\n0.444296 0.794790 0.447482 H\n0.526378 0.389003 0.248551 O\n0.248551 0.836068 0.526378 O\n0.860997 0.723622 0.413932 O\n0.413932 0.001449 0.860997 O\n0.207357 0.700814 0.968581 O\n0.968581 0.123248 0.207357 O\n0.549186 0.042643 0.126752 O\n0.126752 0.281419 0.549186 O\n0.976799 0.853755 0.510734 O\n0.510734 0.658712 0.976799 O\n0.396245 0.273201 0.591288 O\n0.591288 0.739266 0.396245 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ag",
"Te",
"H",
"O"
],
"chemical_system": "Ag-H-O-Te",
"density": 5.2669868175853125,
"density_atomic": 0.09300269017844315,
"volume": 279.5618056866324,
"volume_molar": 6.475232865248726,
"formula_full": "Ag4 Te2 H8 O12",
"formula_reduced": "Ag2Te(H2O3)2",
"formula_anonymous": "AB2C4D6",
"energy": -132.69796695,
"energy_per_atom": -5.103767959615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.45396695,
"band_gap": 0.7501000000000002,
"is_gap_direct": true,
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"total_magnetization": 0.0020448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.017000Z",
"spacegroup": 43
}
]
}