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"structure_string": "K4 S4 N2 O14\n1.0\n6.663855 -0.529896 2.723624\n1.058785 6.910754 0.982058\n-0.087427 -0.004711 7.496012\nK S N O\n4 4 2 14\ndirect\n0.147243 0.298484 0.341379 K\n0.282686 0.802951 0.924051 K\n0.852758 0.701515 0.658620 K\n0.717315 0.197048 0.075948 K\n0.255892 0.354646 0.830670 S\n0.308894 0.818527 0.373788 S\n0.691108 0.181472 0.626212 S\n0.744109 0.645353 0.169329 S\n0.472871 0.335549 0.607254 N\n0.527131 0.664450 0.392745 N\n0.555207 0.643848 0.551203 O\n0.350978 0.391886 0.961848 O\n0.138922 0.516888 0.775009 O\n0.189537 0.691260 0.330714 O\n0.839518 0.824629 0.122956 O\n0.217714 0.892773 0.560266 O\n0.782288 0.107226 0.439734 O\n0.861080 0.483111 0.224990 O\n0.649023 0.608113 0.038151 O\n0.395631 0.962796 0.214764 O\n0.604370 0.037204 0.785235 O\n0.160483 0.175370 0.877043 O\n0.444794 0.356151 0.448796 O\n0.810464 0.308739 0.669285 O\n",
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"structure_string": "Sr2 Al8 O14\n1.0\n4.831662 0.000000 0.000000\n0.000000 7.617785 -3.002123\n0.000000 -0.020202 8.187978\nSr Al O\n2 8 14\ndirect\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.557418 0.368810 0.631191 Al\n0.442581 0.631191 0.368810 Al\n0.500000 0.250000 0.250000 Al\n0.557418 0.131191 0.868810 Al\n0.442581 0.868810 0.131191 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.750001 0.750001 Al\n0.317908 0.750001 0.250000 O\n0.266279 0.073263 0.212222 O\n0.266279 0.712222 0.573264 O\n0.266279 0.426737 0.287779 O\n0.266279 0.787779 0.926737 O\n0.733720 0.573264 0.712222 O\n0.733720 0.212222 0.073263 O\n0.202313 0.383042 0.616959 O\n0.202313 0.116959 0.883042 O\n0.797687 0.616959 0.383042 O\n0.797687 0.883042 0.116959 O\n0.733720 0.926737 0.787779 O\n0.733720 0.287779 0.426737 O\n0.682091 0.250000 0.750000 O\n",
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{
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"structure_string": "Mn2 P4 W2 O16\n1.0\n0.000000 4.902325 0.003621\n5.942739 0.000000 0.000000\n0.000000 -0.320557 -9.987684\nMn P W O\n2 4 2 16\ndirect\n0.919146 0.250000 0.277571 Mn\n0.080852 0.750000 0.722429 Mn\n0.388297 0.250000 0.083108 P\n0.856173 0.750000 0.409485 P\n0.143825 0.250000 0.590515 P\n0.611701 0.750000 0.916891 P\n0.421142 0.750000 0.219915 W\n0.578856 0.250000 0.780085 W\n0.747723 0.957161 0.843582 O\n0.747723 0.542839 0.843582 O\n0.302854 0.449739 0.665223 O\n0.302854 0.050261 0.665223 O\n0.843079 0.250000 0.627160 O\n0.826651 0.750000 0.558570 O\n0.173347 0.250000 0.441430 O\n0.252276 0.457161 0.156418 O\n0.697144 0.550261 0.334776 O\n0.697144 0.949739 0.334776 O\n0.305724 0.750000 0.895944 O\n0.252276 0.042839 0.156418 O\n0.694274 0.250000 0.104056 O\n0.694560 0.750000 0.066576 O\n0.156919 0.750000 0.372839 O\n0.305438 0.250000 0.933423 O\n",
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"structure_string": "Mn4 P4 O16\n1.0\n4.761225 -0.000000 0.000000\n-0.000000 6.539136 0.000000\n0.000000 0.000000 8.561812\nMn P O\n4 4 16\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.537441 0.250000 0.179107 P\n0.962558 0.250000 0.679107 P\n0.037441 0.750000 0.320892 P\n0.462559 0.750000 0.820892 P\n0.770084 0.750000 0.873919 O\n0.428524 0.750000 0.635656 O\n0.729915 0.750000 0.373919 O\n0.071476 0.750000 0.135657 O\n0.314016 0.553965 0.876310 O\n0.185983 0.553965 0.376310 O\n0.814016 0.446036 0.623690 O\n0.571475 0.250000 0.364343 O\n0.928523 0.250000 0.864343 O\n0.270084 0.250000 0.626081 O\n0.185983 0.946036 0.376310 O\n0.229916 0.250000 0.126081 O\n0.814016 0.053965 0.623690 O\n0.685983 0.053965 0.123690 O\n0.685983 0.446036 0.123690 O\n0.314016 0.946036 0.876310 O\n",
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"structure_string": "Sr4 Se4 O16\n1.0\n0.000000 6.919535 0.030696\n7.384628 0.000000 0.000000\n0.000000 -5.236719 -6.964168\nSr Se O\n4 4 16\ndirect\n0.823669 0.656201 0.721971 Sr\n0.176331 0.156200 0.778029 Sr\n0.176331 0.343800 0.278029 Sr\n0.823669 0.843800 0.221970 Sr\n0.310831 0.664677 0.694692 Se\n0.689169 0.164677 0.805308 Se\n0.689169 0.335323 0.305308 Se\n0.310831 0.835323 0.194691 Se\n0.883750 0.160579 0.385748 O\n0.116250 0.660579 0.114252 O\n0.191020 0.503429 0.748104 O\n0.808981 0.003429 0.751896 O\n0.808981 0.496571 0.251896 O\n0.191020 0.996571 0.248104 O\n0.331065 0.889725 0.018507 O\n0.595407 0.785672 0.378954 O\n0.668935 0.110275 0.981493 O\n0.331065 0.610275 0.518507 O\n0.883750 0.339421 0.885748 O\n0.404594 0.285672 0.121046 O\n0.404594 0.214328 0.621046 O\n0.595407 0.714329 0.878954 O\n0.668935 0.389725 0.481493 O\n0.116250 0.839421 0.614252 O\n",
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"energy_above_hull": 1.635602279444445,
"spacegroup": 14
},
{
"id": "jvasp-87313",
"created_at": "2022-09-04T14:36:08.918935Z",
"updated_at": "2022-09-04T14:36:08.918952Z",
"structure_string": "Ag6 P3 H3 O12\n1.0\n6.424635 -0.000000 0.000000\n-3.212317 5.563896 0.000000\n-0.000000 0.000000 8.512652\nAg P H O\n6 3 3 12\ndirect\n0.137097 0.074300 0.005714 Ag\n0.925700 0.062798 0.339048 Ag\n0.937201 0.862904 0.672381 Ag\n0.605977 0.793777 0.001007 Ag\n0.206223 0.812200 0.334340 Ag\n0.187800 0.394023 0.667673 Ag\n0.991950 0.503280 0.997505 P\n0.496720 0.488672 0.330839 P\n0.511328 0.008049 0.664172 P\n0.698714 0.372370 0.493390 H\n0.627630 0.326345 0.826723 H\n0.673655 0.301286 0.160056 H\n0.702384 0.169343 0.543533 O\n0.154183 0.413576 0.923434 O\n0.586424 0.740608 0.256768 O\n0.259392 0.845818 0.590101 O\n0.150763 0.748050 0.080764 O\n0.597285 0.849238 0.747430 O\n0.251950 0.402714 0.414097 O\n0.833215 0.302256 0.121386 O\n0.697743 0.530960 0.454720 O\n0.469040 0.166785 0.788053 O\n0.830656 0.533042 0.876867 O\n0.466959 0.297616 0.210200 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ag",
"P",
"H",
"O"
],
"chemical_system": "Ag-H-O-P",
"density": 5.103130671553597,
"density_atomic": 0.07887128183588091,
"volume": 304.29326671703313,
"volume_molar": 7.635403685375819,
"formula_full": "Ag6 P3 H3 O12",
"formula_reduced": "Ag2PHO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.9713855025,
"spacegroup": 144
}
]
}