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{
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{
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{
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{
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"structure_string": "Ag2 H72 S16 Br4 N18 O24\n1.0\n-6.652583 6.652583 8.274276\n6.652583 -6.652583 8.274276\n6.652583 6.652583 -8.274276\nAg H S Br N O\n2 72 16 4 18 24\ndirect\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.807026 0.090580 0.103570 H\n0.827892 0.050680 0.222863 H\n0.922183 0.199320 0.277212 H\n0.797498 0.335890 0.021857 H\n0.952502 0.474358 0.038391 H\n0.762990 0.159420 0.216446 H\n0.690118 0.278330 0.048845 H\n0.909420 0.012990 0.716446 H\n0.840580 0.057026 0.603570 H\n0.277444 0.187308 0.006457 H\n0.747910 0.658434 0.007599 H\n0.800680 0.077892 0.722863 H\n0.949320 0.172183 0.777212 H\n0.355029 0.077817 0.277137 H\n0.394971 0.172108 0.222788 H\n0.527418 0.468369 0.068260 H\n0.569149 0.062692 0.590136 H\n0.341566 0.349164 0.089476 H\n0.937308 0.527444 0.506457 H\n0.812692 0.819149 0.090136 H\n0.531631 0.599891 0.059049 H\n0.453456 0.237010 0.396430 H\n0.296544 0.192974 0.283554 H\n0.688536 0.608541 0.332307 H\n0.934369 0.936879 0.396773 H\n0.815631 0.712404 0.502510 H\n0.942974 0.546544 0.783554 H\n0.391459 0.723767 0.079995 H\n0.686879 0.184369 0.896773 H\n0.063121 0.459894 0.997490 H\n0.922108 0.644971 0.722788 H\n0.721670 0.770515 0.411788 H\n0.085890 0.047498 0.521857 H\n0.664110 0.685967 0.461609 H\n0.525642 0.564033 0.478143 H\n0.224358 0.202502 0.538391 H\n0.391274 0.479485 0.451155 H\n0.358726 0.309882 0.588212 H\n0.827817 0.605029 0.777137 H\n0.462404 0.065631 0.002510 H\n0.287596 0.790106 0.103227 H\n0.643772 0.311464 0.920005 H\n0.106228 0.526233 0.167693 H\n0.987010 0.703456 0.896430 H\n0.540106 0.537596 0.603227 H\n0.209894 0.313121 0.497490 H\n0.059882 0.608726 0.088212 H\n0.276233 0.356228 0.667693 H\n0.473767 0.641459 0.579995 H\n0.209158 0.650109 0.431740 H\n0.540842 0.472582 0.940951 H\n0.020988 0.430851 0.493543 H\n0.729012 0.722556 0.909864 H\n0.259689 0.252090 0.910524 H\n0.490311 0.900836 0.492401 H\n0.472556 0.979012 0.409864 H\n0.002090 0.509689 0.410524 H\n0.400109 0.459158 0.931740 H\n0.349891 0.781631 0.559049 H\n0.222582 0.790842 0.440951 H\n0.099164 0.591566 0.589476 H\n0.650836 0.740311 0.992401 H\n0.180851 0.270988 0.993543 H\n0.408434 0.997910 0.507599 H\n0.218369 0.777418 0.568260 H\n0.061464 0.893772 0.420005 H\n0.520515 0.971670 0.911788 H\n0.229485 0.641274 0.951155 H\n0.358541 0.938536 0.832307 H\n0.435967 0.914110 0.961609 H\n0.314033 0.775642 0.978143 H\n0.028330 0.940118 0.548845 H\n0.995996 0.224495 0.057402 S\n0.582906 0.025505 0.271501 S\n0.974495 0.245996 0.557402 S\n0.061406 0.004004 0.228499 S\n0.688594 0.417094 0.442598 S\n0.754004 0.311406 0.728499 S\n0.775505 0.832906 0.771501 S\n0.167094 0.938594 0.942598 S\n0.603697 0.328514 0.229779 S\n0.626082 0.396303 0.724817 S\n0.123918 0.348735 0.270221 S\n0.671486 0.901265 0.275183 S\n0.146303 0.876082 0.224817 S\n0.098735 0.373918 0.770221 S\n0.651265 0.921486 0.775183 S\n0.078514 0.853697 0.729779 S\n0.875000 0.614304 0.239304 Br\n0.385696 0.625000 0.260696 Br\n0.364304 0.125000 0.739304 Br\n0.375000 0.635696 0.760696 Br\n0.831465 0.125000 0.206465 N\n0.875000 0.081465 0.706465 N\n0.264447 0.264447 0.000000 N\n0.500000 0.500000 0.000000 N\n0.735553 0.735553 0.000000 N\n0.375000 0.168535 0.293535 N\n0.723626 0.694656 0.426740 N\n0.305344 0.732084 0.028970 N\n0.918535 0.625000 0.793535 N\n0.703114 0.276374 0.971030 N\n0.046886 0.517916 0.073260 N\n0.482084 0.555344 0.528970 N\n0.267916 0.296886 0.573260 N\n0.014447 0.514447 0.500000 N\n0.485553 0.985553 0.500000 N\n0.250000 0.750000 0.500000 N\n0.026374 0.953114 0.471030 N\n0.444656 0.973626 0.926740 N\n0.693320 0.282722 0.191210 O\n0.481530 0.214964 0.152132 O\n0.573680 0.424053 0.194981 O\n0.687168 0.035036 0.766566 O\n0.575947 0.770928 0.149627 O\n0.252109 0.341512 0.308790 O\n0.497891 0.306680 0.589403 O\n0.964964 0.731530 0.652132 O\n0.785036 0.937168 0.266566 O\n0.079397 0.312832 0.347868 O\n0.670603 0.518470 0.733434 O\n0.717278 0.908488 0.410597 O\n0.621301 0.426320 0.850373 O\n0.128699 0.479072 0.305019 O\n0.056680 0.747891 0.089403 O\n0.268470 0.920603 0.233434 O\n0.229072 0.378699 0.805019 O\n0.520928 0.825947 0.649627 O\n0.176320 0.871301 0.350373 O\n0.062832 0.329397 0.847868 O\n0.091512 0.502109 0.808790 O\n0.658488 0.967278 0.910597 O\n0.174053 0.823680 0.694981 O\n0.032722 0.943320 0.691210 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Ag",
"H",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Ag-Br-H-N-O-S",
"density": 1.9919004623972134,
"density_atomic": 0.09284709293079771,
"volume": 1464.7739170613097,
"volume_molar": 6.4860843456763035,
"formula_full": "Ag2 H72 S16 Br4 N18 O24",
"formula_reduced": "AgH36S8Br2(N3O4)3",
"formula_anonymous": "AB2C8D9E12F36",
"energy": -705.6920258499999,
"energy_per_atom": -5.188911954779411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -680.57002585,
"band_gap": 3.1716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.471000Z",
"spacegroup": 122
},
{
"id": "mp-720987",
"created_at": "2022-09-04T14:39:18.049255Z",
"structure_string": "Na6 Ca2 Sc6 Zn2 Si16 O48\n1.0\n18.677185 0.000000 0.000000\n0.000000 5.565139 0.000000\n0.000000 1.928207 10.058057\nNa Ca Sc Zn Si O\n6 2 6 2 16 48\ndirect\n0.764170 0.500000 0.750000 Na\n0.516791 0.000000 0.250000 Na\n0.267450 0.500000 0.750000 Na\n0.732550 0.500000 0.250000 Na\n0.483209 0.000000 0.750000 Na\n0.235830 0.500000 0.250000 Na\n0.007864 0.000000 0.250000 Ca\n0.992136 0.000000 0.750000 Ca\n0.819458 0.000000 0.250000 Sc\n0.573823 0.500000 0.750000 Sc\n0.673976 0.000000 0.750000 Sc\n0.326024 0.000000 0.250000 Sc\n0.426177 0.500000 0.250000 Sc\n0.180542 0.000000 0.750000 Sc\n0.075938 0.500000 0.750000 Zn\n0.924062 0.500000 0.250000 Zn\n0.862306 0.721259 0.488688 Si\n0.862306 0.278741 0.011312 Si\n0.611838 0.226542 0.990276 Si\n0.137694 0.721259 0.988688 Si\n0.611838 0.773458 0.509724 Si\n0.363007 0.726160 0.490048 Si\n0.137694 0.278741 0.511312 Si\n0.885276 0.222067 0.482350 Si\n0.363007 0.273840 0.009952 Si\n0.114724 0.222067 0.982350 Si\n0.885276 0.777933 0.017650 Si\n0.636993 0.726160 0.990048 Si\n0.114724 0.777933 0.517650 Si\n0.636993 0.273840 0.509952 Si\n0.388162 0.226542 0.490276 Si\n0.388162 0.773458 0.009724 Si\n0.875004 0.561012 0.922360 O\n0.036890 0.745594 0.592566 O\n0.915761 0.781940 0.358187 O\n0.621976 0.054815 0.418045 O\n0.915761 0.218060 0.141813 O\n0.784239 0.235020 0.080730 O\n0.124996 0.561012 0.422360 O\n0.036890 0.254406 0.907434 O\n0.665494 0.282309 0.859928 O\n0.963110 0.745594 0.092566 O\n0.875004 0.438988 0.577640 O\n0.084239 0.781940 0.858187 O\n0.372612 0.554947 0.917898 O\n0.665494 0.717691 0.640072 O\n0.534363 0.725082 0.583041 O\n0.879757 0.059586 0.918774 O\n0.784239 0.764980 0.419270 O\n0.084239 0.218060 0.641813 O\n0.417363 0.781632 0.360482 O\n0.714076 0.225268 0.584905 O\n0.621976 0.945185 0.081955 O\n0.963110 0.254406 0.407434 O\n0.825897 0.266262 0.364578 O\n0.120243 0.059586 0.418774 O\n0.124996 0.438988 0.077640 O\n0.417363 0.218368 0.139518 O\n0.285924 0.225268 0.084905 O\n0.627388 0.554947 0.417898 O\n0.534363 0.274918 0.916959 O\n0.825897 0.733738 0.135422 O\n0.174103 0.266262 0.864578 O\n0.465637 0.725082 0.083041 O\n0.372612 0.445053 0.582102 O\n0.714076 0.774732 0.915095 O\n0.582637 0.781632 0.860482 O\n0.879757 0.940414 0.581226 O\n0.174103 0.733738 0.635422 O\n0.378024 0.054815 0.918045 O\n0.285924 0.774732 0.415095 O\n0.582637 0.218368 0.639518 O\n0.215761 0.235020 0.580730 O\n0.120243 0.940414 0.081226 O\n0.465637 0.274918 0.416959 O\n0.334506 0.282309 0.359928 O\n0.627388 0.445053 0.082102 O\n0.334506 0.717691 0.140072 O\n0.215761 0.764980 0.919270 O\n0.378024 0.945185 0.581955 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
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"Ca",
"Sc",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 2.9161995467383663,
"density_atomic": 0.07652237803004443,
"volume": 1045.4458167595128,
"volume_molar": 7.869777331848691,
"formula_full": "Na6 Ca2 Sc6 Zn2 Si16 O48",
"formula_reduced": "Na3CaSc3Zn(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -618.97431462,
"energy_per_atom": -7.73717893275,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -585.99831462,
"band_gap": 3.6943,
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"total_magnetization": 0.0013959,
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"updated_at": "2021-11-28T01:34:37.869000Z",
"spacegroup": 13
}
]
}