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{
"id": "mp-560947",
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"structure_string": "Ag16 S4 N8 O8\n1.0\n5.873955 0.000000 0.000000\n0.000000 9.197770 0.000000\n0.000000 0.000000 10.521917\nAg S N O\n16 4 8 8\ndirect\n0.425256 0.539463 0.859789 Ag\n0.925256 0.039463 0.640211 Ag\n0.199860 0.774398 0.554472 Ag\n0.404879 0.063213 0.399001 Ag\n0.521609 0.216422 0.692509 Ag\n0.300140 0.774398 0.054472 Ag\n0.574744 0.039463 0.140211 Ag\n0.074744 0.539463 0.359789 Ag\n0.699860 0.274398 0.945528 Ag\n0.978391 0.216422 0.192509 Ag\n0.595121 0.563213 0.600999 Ag\n0.800140 0.274398 0.445528 Ag\n0.904879 0.563213 0.100999 Ag\n0.478391 0.716422 0.307491 Ag\n0.021609 0.716422 0.807491 Ag\n0.095121 0.063213 0.899001 Ag\n0.901823 0.937393 0.358931 S\n0.401823 0.437393 0.141069 S\n0.098177 0.437393 0.641069 S\n0.598177 0.937393 0.858931 S\n0.753963 0.084751 0.319331 N\n0.246037 0.584751 0.680669 N\n0.746037 0.084751 0.819331 N\n0.913677 0.476745 0.535277 N\n0.253963 0.584751 0.180669 N\n0.413677 0.976745 0.964723 N\n0.086323 0.976745 0.464723 N\n0.586323 0.476745 0.035277 N\n0.736183 0.830855 0.418972 O\n0.503825 0.377759 0.257846 O\n0.496175 0.877759 0.742154 O\n0.003825 0.877759 0.242154 O\n0.236183 0.330855 0.081028 O\n0.763817 0.830855 0.918972 O\n0.996175 0.377759 0.757846 O\n0.263817 0.330855 0.581028 O\n",
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{
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0.446075 Sb\n0.875961 0.183403 0.553925 Sb\n0.874676 0.685422 0.552353 Sb\n0.625324 0.185422 0.447647 Sb\n0.125324 0.314578 0.447647 Sb\n0.374676 0.814578 0.552353 Sb\n0.365562 0.828157 0.941640 Sb\n0.134438 0.328157 0.058360 Sb\n0.634438 0.171843 0.058360 Sb\n0.865562 0.671843 0.941640 Sb\n0.125908 0.689944 0.636501 Sb\n0.374092 0.189944 0.363499 Sb\n0.874092 0.310056 0.363499 Sb\n0.625908 0.810056 0.636501 Sb\n0.622581 0.567112 0.851555 Sb\n0.877419 0.067112 0.148445 Sb\n0.377419 0.432888 0.148445 Sb\n0.122581 0.932888 0.851555 Sb\n0.376385 0.564440 0.939332 Sb\n0.123615 0.064440 0.060668 Sb\n0.623615 0.435560 0.060668 Sb\n0.876385 0.935560 0.939332 Sb\n0.147341 0.433841 0.627153 Sb\n0.352659 0.933841 0.372847 Sb\n0.852659 0.566159 0.372847 Sb\n0.647341 0.066159 0.627153 Sb\n0.868098 0.420808 0.559633 Sb\n0.631902 0.920808 0.440367 Sb\n0.131902 0.579192 0.440367 Sb\n0.368098 0.079192 0.559633 Sb\n0.381248 0.063269 0.954767 Sb\n0.118752 0.563269 0.045233 Sb\n0.618752 0.936731 0.045233 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S\n0.502718 0.588219 0.401089 S\n0.997282 0.088219 0.598911 S\n0.992677 0.582009 0.597127 S\n0.507323 0.082009 0.402873 S\n0.007323 0.417991 0.402873 S\n0.492677 0.917991 0.597127 S\n0.271882 0.552159 0.836711 S\n0.228118 0.052159 0.163289 S\n0.728118 0.447841 0.163289 S\n0.771882 0.947841 0.836711 S\n0.541904 0.563933 0.733412 S\n0.958096 0.063933 0.266588 S\n0.458096 0.436067 0.266588 S\n0.041904 0.936067 0.733412 S\n0.786266 0.428446 0.671489 S\n0.713734 0.928446 0.328511 S\n0.213734 0.571554 0.328511 S\n0.286266 0.071554 0.671489 S\n",
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{
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"structure_string": "Ag16 Se4 I8 O16\n1.0\n7.281812 0.000000 0.000000\n0.000000 9.526589 0.000000\n0.000000 0.000000 13.241643\nAg Se I O\n16 4 8 16\ndirect\n0.783815 0.124703 0.417159 Ag\n0.038320 0.018850 0.016013 Ag\n0.432400 0.763564 0.807035 Ag\n0.538320 0.481150 0.516013 Ag\n0.932400 0.736436 0.307035 Ag\n0.432400 0.263564 0.692965 Ag\n0.783815 0.624703 0.082841 Ag\n0.932400 0.236436 0.192965 Ag\n0.283815 0.875297 0.582841 Ag\n0.866876 0.041917 0.758653 Ag\n0.038320 0.518850 0.483987 Ag\n0.538320 0.981150 0.983987 Ag\n0.866876 0.541917 0.741347 Ag\n0.366876 0.458083 0.258653 Ag\n0.366876 0.958083 0.241347 Ag\n0.283815 0.375297 0.917159 Ag\n0.781636 0.316635 0.929136 Se\n0.281636 0.183365 0.429136 Se\n0.281636 0.683365 0.070864 Se\n0.781636 0.816635 0.570864 Se\n0.273500 0.543126 0.685575 I\n0.798847 0.266395 0.611091 I\n0.773500 0.956874 0.185575 I\n0.773500 0.456874 0.314425 I\n0.298847 0.733605 0.388909 I\n0.298847 0.233605 0.111091 I\n0.798847 0.766395 0.888909 I\n0.273500 0.043126 0.814425 I\n0.285005 0.864264 0.075509 O\n0.469833 0.124405 0.367675 O\n0.969833 0.375595 0.867675 O\n0.969833 0.875595 0.632325 O\n0.780548 0.366312 0.050610 O\n0.785005 0.635736 0.575509 O\n0.780548 0.866312 0.449390 O\n0.785005 0.135736 0.924491 O\n0.598541 0.377214 0.865462 O\n0.285005 0.364264 0.424491 O\n0.598541 0.877214 0.634538 O\n0.098541 0.622786 0.134538 O\n0.280548 0.133688 0.550610 O\n0.280548 0.633688 0.949390 O\n0.469833 0.624405 0.132325 O\n0.098541 0.122786 0.365462 O\n",
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{
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{
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"structure_string": "Ag16 Sn2 Se12\n1.0\n7.944697 0.000000 0.000000\n0.000000 8.127181 0.000000\n0.000000 0.000000 11.222117\nAg Sn Se\n16 2 12\ndirect\n0.623344 0.500000 0.535357 Ag\n0.698743 0.500000 0.965571 Ag\n0.301257 0.000000 0.465571 Ag\n0.830529 0.773550 0.135672 Ag\n0.474585 0.807266 0.260090 Ag\n0.525415 0.692734 0.760090 Ag\n0.830529 0.226450 0.135672 Ag\n0.169471 0.273550 0.635672 Ag\n0.169471 0.726450 0.635672 Ag\n0.525415 0.307266 0.760090 Ag\n0.886726 0.212319 0.865018 Ag\n0.113274 0.287681 0.365018 Ag\n0.113274 0.712319 0.365018 Ag\n0.886726 0.787681 0.865018 Ag\n0.474585 0.192734 0.260090 Ag\n0.376656 0.000000 0.035357 Ag\n0.247120 0.500000 0.015810 Sn\n0.752880 0.000000 0.515810 Sn\n0.289829 0.500000 0.500492 Se\n0.710171 0.000000 0.000492 Se\n0.802282 0.500000 0.744689 Se\n0.197718 0.000000 0.244689 Se\n0.505953 0.500000 0.152140 Se\n0.494047 0.000000 0.652140 Se\n0.004324 0.500000 0.167733 Se\n0.995676 0.000000 0.667733 Se\n0.242857 0.239806 0.888524 Se\n0.757143 0.260194 0.388524 Se\n0.757143 0.739806 0.388524 Se\n0.242857 0.760194 0.888524 Se\n",
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"structure_string": "Ag16 W8 O32\n1.0\n0.000000 0.000000 6.083341\n11.392510 0.000000 0.000000\n0.000000 11.842151 0.000000\nAg W O\n16 8 32\ndirect\n0.512144 0.267729 0.664925 Ag\n0.487856 0.732271 0.664925 Ag\n0.012144 0.232271 0.164925 Ag\n0.987856 0.767729 0.164925 Ag\n0.496001 0.740212 0.310145 Ag\n0.503999 0.259788 0.310145 Ag\n0.996001 0.759788 0.810145 Ag\n0.003999 0.240212 0.810145 Ag\n0.500000 0.500000 0.486523 Ag\n0.000000 0.000000 0.986523 Ag\n0.500000 0.500000 0.144277 Ag\n0.000000 0.000000 0.644277 Ag\n0.500000 0.500000 0.841497 Ag\n0.000000 0.000000 0.341497 Ag\n0.000000 0.500000 0.994556 Ag\n0.500000 0.000000 0.494556 Ag\n0.960934 0.740885 0.486097 W\n0.039066 0.259115 0.486097 W\n0.460934 0.759115 0.986097 W\n0.539066 0.240885 0.986097 W\n0.000000 0.500000 0.336218 W\n0.500000 0.000000 0.836218 W\n0.000000 0.500000 0.634050 W\n0.500000 0.000000 0.134050 W\n0.301976 0.866475 0.107658 O\n0.698024 0.133525 0.107658 O\n0.801976 0.633525 0.607658 O\n0.198024 0.366475 0.607658 O\n0.310798 0.862181 0.861914 O\n0.689202 0.137819 0.861914 O\n0.810798 0.637819 0.361914 O\n0.189202 0.362181 0.361914 O\n0.695497 0.919282 0.223652 O\n0.304503 0.080718 0.223652 O\n0.195497 0.580718 0.723652 O\n0.804503 0.419282 0.723652 O\n0.697468 0.923479 0.745843 O\n0.302532 0.076521 0.745843 O\n0.197468 0.576521 0.245843 O\n0.802532 0.423479 0.245843 O\n0.262039 0.628221 0.992349 O\n0.737961 0.371779 0.992349 O\n0.762039 0.871779 0.492349 O\n0.237960 0.128221 0.492349 O\n0.651450 0.924075 0.984258 O\n0.348550 0.075925 0.984258 O\n0.151450 0.575925 0.484258 O\n0.848550 0.424075 0.484258 O\n0.737747 0.680735 0.040009 O\n0.262253 0.319265 0.040009 O\n0.237747 0.819265 0.540009 O\n0.762253 0.180735 0.540009 O\n0.720905 0.663128 0.906539 O\n0.279095 0.336872 0.906539 O\n0.220905 0.836872 0.406539 O\n0.779095 0.163128 0.406539 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ag",
"W",
"O"
],
"chemical_system": "Ag-O-W",
"density": 7.503536168040319,
"density_atomic": 0.0682332178079744,
"volume": 820.7146284321257,
"volume_molar": 8.825819671802426,
"formula_full": "Ag16 W8 O32",
"formula_reduced": "Ag2WO4",
"formula_anonymous": "AB2C4",
"energy": -357.96081709000003,
"energy_per_atom": -6.392157448035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.57681709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9686456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.242000Z",
"spacegroup": 34
}
]
}