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{
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{
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{
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{
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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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{
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"structure_string": "Ag4 Se2 O8\n1.0\n0.000000 5.718265 6.409323\n3.001171 0.000000 6.409323\n3.001171 5.718265 0.000000\nAg Se O\n4 2 8\ndirect\n0.198392 0.801608 0.198392 Ag\n0.801608 0.198392 0.801608 Ag\n0.051608 0.448392 0.051608 Ag\n0.448392 0.051608 0.448392 Ag\n0.500000 0.500000 0.500000 Se\n0.750000 0.750000 0.750000 Se\n0.355323 0.494256 0.821876 O\n0.328544 0.821876 0.494256 O\n0.821876 0.328544 0.355323 O\n0.494256 0.355323 0.328544 O\n0.894677 0.755744 0.428124 O\n0.921456 0.428124 0.755744 O\n0.755744 0.894677 0.921456 O\n0.428124 0.921456 0.894677 O\n",
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{
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"created_at": "2022-09-04T14:48:25.037437Z",
"structure_string": "Ag4 Se2 O8\n1.0\n0.000000 5.718265 6.409323\n3.001171 0.000000 6.409323\n3.001171 5.718265 0.000000\nAg Se O\n4 2 8\ndirect\n0.177686 0.578888 0.178327 Ag\n0.576993 0.180302 0.567028 Ag\n0.833020 0.420785 0.814807 Ag\n0.426061 0.820970 0.420442 Ag\n0.879368 0.865700 0.875669 Se\n0.127527 0.128907 0.117833 Se\n0.711142 0.187036 0.863553 O\n0.729547 0.862708 0.200105 O\n0.879139 0.721871 0.696616 O\n0.191518 0.713457 0.732533 O\n0.293766 0.806686 0.139335 O\n0.272809 0.123242 0.797601 O\n0.801831 0.291126 0.275581 O\n0.131934 0.263988 0.302408 O\n",
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"structure_string": "Ag2 Sn1 Bi1 S4\n1.0\n-2.786367 2.786367 5.661030\n2.786367 -2.786367 5.661030\n2.786367 2.786367 -5.661030\nAg Sn Bi S\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Sn\n0.750000 0.250000 0.500000 Bi\n0.498933 0.998933 0.500000 S\n0.246519 0.246519 0.000000 S\n0.001067 0.501067 0.500000 S\n0.753481 0.753481 0.000000 S\n",
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{
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"id": "mp-731792",
"created_at": "2022-09-04T14:43:57.577831Z",
"structure_string": "Ag8 S4 N8 O8\n1.0\n5.498076 0.000000 0.000000\n0.000000 7.593358 0.000000\n0.000000 0.663816 10.705620\nAg S N O\n8 4 8 8\ndirect\n0.311231 0.015924 0.675182 Ag\n0.811231 0.984076 0.824818 Ag\n0.688769 0.984076 0.324818 Ag\n0.188769 0.015924 0.175182 Ag\n0.109900 0.311463 0.945204 Ag\n0.609900 0.688537 0.554796 Ag\n0.890100 0.688537 0.054796 Ag\n0.390100 0.311463 0.445204 Ag\n0.938758 0.319157 0.643604 S\n0.438758 0.680843 0.856396 S\n0.061242 0.680843 0.356396 S\n0.561242 0.319157 0.143604 S\n0.211490 0.270448 0.616315 N\n0.711490 0.729552 0.883685 N\n0.788510 0.729552 0.383685 N\n0.288510 0.270448 0.116315 N\n0.913949 0.242182 0.783735 N\n0.413949 0.757818 0.716265 N\n0.086051 0.757818 0.216265 N\n0.586051 0.242182 0.283735 N\n0.762942 0.232882 0.560826 O\n0.262942 0.767118 0.939174 O\n0.237058 0.767118 0.439174 O\n0.737058 0.232882 0.060826 O\n0.410413 0.485625 0.863070 O\n0.910413 0.514375 0.636930 O\n0.589587 0.514375 0.136930 O\n0.089587 0.485625 0.363070 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ag",
"S",
"N",
"O"
],
"chemical_system": "Ag-N-O-S",
"density": 4.5744665313576265,
"density_atomic": 0.06264718957929483,
"volume": 446.94742394723676,
"volume_molar": 9.612786783320194,
"formula_full": "Ag8 S4 N8 O8",
"formula_reduced": "Ag2S(NO)2",
"formula_anonymous": "AB2C2D2",
"energy": -148.98786912999998,
"energy_per_atom": -5.3209953260714276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.60386913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.615000Z",
"spacegroup": 14
}
]
}