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{
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"structure_string": "Ag8 Se4\n1.0\n4.679935 0.000000 0.000000\n0.000000 7.389328 0.000000\n0.000000 0.000000 7.797196\nAg Se\n8 4\ndirect\n0.994467 0.366233 0.459162 Ag\n0.510578 0.832455 0.287927 Ag\n0.489422 0.332455 0.212073 Ag\n0.005533 0.866233 0.040838 Ag\n0.494467 0.133767 0.540838 Ag\n0.010578 0.667545 0.712073 Ag\n0.989422 0.167545 0.787927 Ag\n0.505533 0.633767 0.959162 Ag\n0.503203 0.044923 0.015907 Se\n0.496797 0.544923 0.484093 Se\n0.003203 0.455077 0.984093 Se\n0.996797 0.955077 0.515907 Se\n",
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{
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{
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"structure_string": "Ag8 Se4\n1.0\n4.970403 0.000000 0.000000\n0.000000 7.146829 0.000000\n0.000000 0.000000 7.774308\nAg Se\n8 4\ndirect\n0.250000 0.257949 0.973786 Ag\n0.750000 0.742051 0.026214 Ag\n0.250000 0.613848 0.210906 Ag\n0.750000 0.757949 0.526214 Ag\n0.750000 0.113848 0.289094 Ag\n0.750000 0.386152 0.789094 Ag\n0.250000 0.886152 0.710906 Ag\n0.250000 0.242051 0.473787 Ag\n0.750000 0.515138 0.283504 Se\n0.750000 0.984862 0.783504 Se\n0.250000 0.015138 0.216496 Se\n0.250000 0.484862 0.716496 Se\n",
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{
"id": "mp-16913",
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"structure_string": "Ag8 Se4 O12\n1.0\n10.197549 0.000000 0.000000\n0.000000 5.006535 0.000000\n0.000000 0.463082 7.425022\nAg Se O\n8 4 12\ndirect\n0.063286 0.727490 0.889517 Ag\n0.436714 0.727490 0.389517 Ag\n0.936714 0.272510 0.110483 Ag\n0.563286 0.272510 0.610483 Ag\n0.246029 0.272217 0.618982 Ag\n0.746029 0.727783 0.881018 Ag\n0.753971 0.727783 0.381018 Ag\n0.253971 0.272217 0.118982 Ag\n0.393758 0.735276 0.845835 Se\n0.606242 0.264724 0.154165 Se\n0.893758 0.264724 0.654165 Se\n0.106242 0.735276 0.345835 Se\n0.243402 0.804286 0.211837 O\n0.743402 0.195714 0.288163 O\n0.756598 0.195714 0.788163 O\n0.256598 0.804286 0.711837 O\n0.981268 0.772557 0.186632 O\n0.481268 0.227443 0.313368 O\n0.018732 0.227443 0.813368 O\n0.381879 0.385362 0.866359 O\n0.118121 0.385362 0.366359 O\n0.618121 0.614638 0.133641 O\n0.881879 0.614638 0.633641 O\n0.518732 0.772557 0.686632 O\n",
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{
"id": "mp-1215036",
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"structure_string": "Ag8 Se4 O8\n1.0\n-5.108464 -5.165777 0.000000\n-5.108464 5.165777 0.000000\n5.108464 0.000000 -10.310645\nAg Se O\n8 4 8\ndirect\n0.383647 0.186946 0.752105 Ag\n0.368458 0.565159 0.752105 Ag\n0.813054 0.616353 0.247895 Ag\n0.866353 0.563054 0.747895 Ag\n0.434841 0.631542 0.247895 Ag\n0.881542 0.184841 0.747895 Ag\n0.436946 0.133647 0.252105 Ag\n0.815159 0.118458 0.252105 Ag\n0.625000 0.875000 0.750000 Se\n0.125000 0.875000 0.750000 Se\n0.125000 0.375000 0.250000 Se\n0.125000 0.875000 0.250000 Se\n0.661098 0.664000 0.834087 O\n0.172989 0.170087 0.834087 O\n0.336000 0.338902 0.165913 O\n0.588902 0.086000 0.665913 O\n0.829913 0.827011 0.165913 O\n0.077011 0.579913 0.665913 O\n0.914000 0.411098 0.334087 O\n0.420087 0.922989 0.334087 O\n",
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{
"id": "mp-759209",
"created_at": "2022-09-04T14:42:51.424858Z",
"structure_string": "Ag8 Sn4 O12\n1.0\n2.877423 -4.983843 0.000000\n2.877423 4.983843 0.000000\n0.000000 0.000000 12.885408\nAg Sn O\n8 4 12\ndirect\n0.000000 0.676948 0.500000 Ag\n0.000000 0.323052 0.000000 Ag\n0.333333 0.666667 0.750000 Ag\n0.323052 0.323052 0.500000 Ag\n0.323052 0.000000 0.000000 Ag\n0.676948 0.676948 0.000000 Ag\n0.666667 0.333333 0.250000 Ag\n0.676948 0.000000 0.500000 Ag\n0.333333 0.666667 0.250000 Sn\n0.000000 0.000000 0.250000 Sn\n0.000000 0.000000 0.750000 Sn\n0.666667 0.333333 0.750000 Sn\n0.052885 0.719133 0.337473 O\n0.280867 0.947115 0.162527 O\n0.052885 0.333752 0.162527 O\n0.280867 0.333752 0.337473 O\n0.666248 0.947115 0.337473 O\n0.333752 0.280867 0.662527 O\n0.666248 0.719133 0.162527 O\n0.333752 0.052885 0.837473 O\n0.719133 0.666248 0.837473 O\n0.947115 0.666248 0.662527 O\n0.719133 0.052885 0.662527 O\n0.947115 0.280867 0.837473 O\n",
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{
"id": "mp-1182984",
"created_at": "2022-09-04T14:42:45.602128Z",
"structure_string": "Ag8 Te2 P4 O28\n1.0\n18.793978 0.000000 0.000000\n0.000000 5.596478 0.000000\n0.000000 3.742186 5.551821\nAg Te P O\n8 2 4 28\ndirect\n0.321456 0.954843 0.425602 Ag\n0.178544 0.954843 0.925602 Ag\n0.678544 0.045157 0.574398 Ag\n0.821456 0.045157 0.074398 Ag\n0.064814 0.765280 0.614102 Ag\n0.435186 0.765280 0.114102 Ag\n0.935186 0.234720 0.385898 Ag\n0.564814 0.234720 0.885898 Ag\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.168481 0.275600 0.406518 P\n0.331519 0.275600 0.906518 P\n0.831519 0.724400 0.593482 P\n0.668481 0.724400 0.093482 P\n0.449060 0.763917 0.806728 O\n0.050940 0.763917 0.306728 O\n0.550940 0.236083 0.193272 O\n0.949060 0.236083 0.693272 O\n0.577427 0.158474 0.610522 O\n0.922573 0.158474 0.110522 O\n0.422573 0.841526 0.389478 O\n0.077427 0.841526 0.889478 O\n0.442574 0.333857 0.405146 O\n0.057426 0.333857 0.905146 O\n0.557426 0.666143 0.594854 O\n0.942574 0.666143 0.094854 O\n0.285424 0.009475 0.972092 O\n0.214576 0.009475 0.472092 O\n0.714576 0.990525 0.027908 O\n0.785424 0.990525 0.527908 O\n0.198545 0.538652 0.177642 O\n0.301455 0.538652 0.677642 O\n0.801455 0.461348 0.822358 O\n0.698545 0.461348 0.322358 O\n0.172606 0.339731 0.606704 O\n0.327394 0.339731 0.106704 O\n0.827394 0.660269 0.393296 O\n0.672606 0.660269 0.893296 O\n0.091175 0.196092 0.376817 O\n0.408825 0.196092 0.876817 O\n0.908825 0.803908 0.623183 O\n0.591175 0.803908 0.123183 O\n",
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"id": "mp-18068",
"created_at": "2022-09-04T14:39:26.472875Z",
"structure_string": "Ag8 Te4 O12\n1.0\n10.773384 0.000000 0.000000\n0.000000 4.975328 0.000000\n0.000000 0.173401 7.282413\nAg Te O\n8 4 12\ndirect\n0.926513 0.251529 0.387185 Ag\n0.738853 0.751893 0.633893 Ag\n0.761147 0.751893 0.133893 Ag\n0.261147 0.248107 0.366107 Ag\n0.073487 0.748471 0.612815 Ag\n0.573487 0.251529 0.887185 Ag\n0.426513 0.748471 0.112815 Ag\n0.238853 0.248107 0.866107 Ag\n0.398299 0.744850 0.633954 Te\n0.898299 0.255150 0.866046 Te\n0.601701 0.255150 0.366046 Te\n0.101701 0.744850 0.133954 Te\n0.386306 0.360790 0.620024 O\n0.886306 0.639210 0.879976 O\n0.613694 0.639210 0.379976 O\n0.113694 0.360790 0.120024 O\n0.021881 0.247804 0.678233 O\n0.521881 0.752196 0.821767 O\n0.978119 0.752196 0.321767 O\n0.478119 0.247804 0.178233 O\n0.256895 0.781172 0.791584 O\n0.243105 0.781172 0.291584 O\n0.743105 0.218828 0.208416 O\n0.756895 0.218828 0.708416 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ag",
"Te",
"O"
],
"chemical_system": "Ag-O-Te",
"density": 6.658987119565562,
"density_atomic": 0.061483995179944115,
"volume": 390.34548632956637,
"volume_molar": 9.794647765447102,
"formula_full": "Ag8 Te4 O12",
"formula_reduced": "Ag2TeO3",
"formula_anonymous": "AB2C3",
"energy": -116.44102291000002,
"energy_per_atom": -4.851709287916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.19702291,
"band_gap": 1.6272999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010924,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.794000Z",
"spacegroup": 14
},
{
"id": "mp-558637",
"created_at": "2022-09-04T14:42:00.760889Z",
"structure_string": "Ag8 Te8 O24\n1.0\n11.826693 0.000000 0.000000\n0.000000 6.024564 0.000000\n0.000000 4.465862 8.067660\nAg Te O\n8 8 24\ndirect\n0.673402 0.428131 0.723435 Ag\n0.645109 0.607509 0.969552 Ag\n0.826598 0.428131 0.223435 Ag\n0.145109 0.392491 0.530448 Ag\n0.173402 0.571869 0.776565 Ag\n0.354891 0.392491 0.030448 Ag\n0.854891 0.607509 0.469552 Ag\n0.326598 0.571869 0.276565 Ag\n0.623313 0.091484 0.508165 Te\n0.075841 0.065941 0.313800 Te\n0.575841 0.934059 0.186200 Te\n0.123313 0.908516 0.991835 Te\n0.924159 0.934059 0.686200 Te\n0.424159 0.065941 0.813800 Te\n0.876687 0.091484 0.008165 Te\n0.376687 0.908516 0.491835 Te\n0.958073 0.231529 0.483752 O\n0.147097 0.857644 0.224187 O\n0.462808 0.226827 0.444987 O\n0.037192 0.226827 0.944987 O\n0.087685 0.976767 0.763122 O\n0.852903 0.142356 0.775813 O\n0.314644 0.585150 0.561329 O\n0.412315 0.976767 0.263122 O\n0.741020 0.887117 0.088396 O\n0.587685 0.023233 0.736878 O\n0.758980 0.887117 0.588396 O\n0.458073 0.768471 0.016248 O\n0.041927 0.768471 0.516248 O\n0.258980 0.112883 0.911604 O\n0.185356 0.585150 0.061329 O\n0.962808 0.773173 0.055013 O\n0.541927 0.231529 0.983752 O\n0.685356 0.414850 0.438671 O\n0.647097 0.142356 0.275813 O\n0.912315 0.023233 0.236878 O\n0.352903 0.857644 0.724187 O\n0.814644 0.414850 0.938671 O\n0.537192 0.773173 0.555013 O\n0.241020 0.112883 0.411604 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"Te",
"O"
],
"chemical_system": "Ag-O-Te",
"density": 6.550947813132411,
"density_atomic": 0.06958625405997126,
"volume": 574.8261713517004,
"volume_molar": 8.654210291029548,
"formula_full": "Ag8 Te8 O24",
"formula_reduced": "AgTeO3",
"formula_anonymous": "ABC3",
"energy": -211.67904939,
"energy_per_atom": -5.29197623475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.19104939,
"band_gap": 1.6662000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030223,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.094000Z",
"spacegroup": 14
}
]
}