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{
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"structure_string": "Ru4 C14 S20 N20 Cl16 O12\n1.0\n5.364672 10.311060 0.000000\n-5.364672 10.311060 0.000000\n0.000000 1.527967 16.993833\nRu C S N Cl O\n4 14 20 20 16 12\ndirect\n0.931345 0.457380 0.679743 Ru\n0.542620 0.068655 0.820257 Ru\n0.068655 0.542620 0.320257 Ru\n0.457380 0.931345 0.179743 Ru\n0.120553 0.335359 0.642607 C\n0.664641 0.879447 0.857393 C\n0.879447 0.664641 0.357393 C\n0.335359 0.120553 0.142607 C\n0.978809 0.448028 0.784411 C\n0.551972 0.021191 0.715589 C\n0.021191 0.551972 0.215589 C\n0.448028 0.978809 0.284411 C\n0.918443 0.624955 0.650055 C\n0.375045 0.081557 0.849945 C\n0.081557 0.375045 0.349945 C\n0.624955 0.918443 0.150055 C\n0.266087 0.733913 0.750000 C\n0.733913 0.266087 0.250000 C\n0.472320 0.374081 0.070802 S\n0.625919 0.527680 0.429198 S\n0.527680 0.625919 0.929198 S\n0.374081 0.472320 0.570802 S\n0.389684 0.632225 0.142766 S\n0.367775 0.610316 0.357234 S\n0.610316 0.367775 0.857234 S\n0.632225 0.389684 0.642766 S\n0.112015 0.851340 0.086552 S\n0.148660 0.887985 0.413448 S\n0.887985 0.148660 0.913448 S\n0.851340 0.112015 0.586552 S\n0.988499 0.766923 0.970073 S\n0.233077 0.011501 0.529927 S\n0.011501 0.233077 0.029927 S\n0.766923 0.988499 0.470073 S\n0.238352 0.456755 0.969202 S\n0.543245 0.761648 0.530798 S\n0.761648 0.543245 0.030798 S\n0.456755 0.238352 0.469202 S\n0.488401 0.470748 0.122931 N\n0.529252 0.511599 0.377069 N\n0.511599 0.529252 0.877069 N\n0.470748 0.488401 0.622931 N\n0.254317 0.702876 0.092839 N\n0.297124 0.745683 0.407161 N\n0.745683 0.297124 0.907161 N\n0.702876 0.254317 0.592839 N\n0.014959 0.849578 0.027178 N\n0.150422 0.985041 0.472822 N\n0.985041 0.150422 0.972822 N\n0.849578 0.014959 0.527178 N\n0.095487 0.605225 0.955069 N\n0.394775 0.904513 0.544931 N\n0.904513 0.394775 0.044931 N\n0.605225 0.095487 0.455069 N\n0.326812 0.463890 0.030264 N\n0.536110 0.673188 0.469736 N\n0.673188 0.536110 0.969736 N\n0.463890 0.326812 0.530264 N\n0.863681 0.457572 0.547552 Cl\n0.542428 0.136319 0.952448 Cl\n0.136319 0.542428 0.452448 Cl\n0.457572 0.863681 0.047552 Cl\n0.684632 0.611358 0.726353 Cl\n0.388642 0.315368 0.773647 Cl\n0.315368 0.388642 0.273647 Cl\n0.611358 0.684632 0.226353 Cl\n0.934568 0.246222 0.716870 Cl\n0.753778 0.065432 0.783130 Cl\n0.065432 0.753778 0.283130 Cl\n0.246222 0.934568 0.216870 Cl\n0.139162 0.795562 0.681039 Cl\n0.204438 0.860838 0.818961 Cl\n0.860838 0.204438 0.318961 Cl\n0.795562 0.139162 0.181039 Cl\n0.235095 0.259911 0.618955 O\n0.740089 0.764905 0.881045 O\n0.764905 0.740089 0.381045 O\n0.259911 0.235095 0.118955 O\n0.005126 0.438776 0.849537 O\n0.561224 0.994874 0.650463 O\n0.994874 0.561224 0.150463 O\n0.438776 0.005126 0.349537 O\n0.906834 0.728906 0.631420 O\n0.271094 0.093166 0.868580 O\n0.093166 0.271094 0.368580 O\n0.728906 0.906834 0.131420 O\n",
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"id": "mp-720817",
"created_at": "2022-09-04T14:48:12.068731Z",
"structure_string": "Mg4 As4 H60 O44\n1.0\n13.220680 3.342800 0.000000\n-13.220680 3.342800 0.000000\n0.000000 1.112573 11.401727\nMg As H O\n4 4 60 44\ndirect\n0.720234 0.279766 0.250000 Mg\n0.553813 0.446187 0.750000 Mg\n0.446187 0.553813 0.250000 Mg\n0.279766 0.720234 0.750000 Mg\n0.970060 0.161362 0.958134 As\n0.838638 0.029940 0.541866 As\n0.161362 0.970060 0.458134 As\n0.029940 0.838638 0.041866 As\n0.806626 0.776874 0.319835 H\n0.742825 0.674354 0.201051 H\n0.924774 0.692236 0.823133 H\n0.936015 0.699653 0.685508 H\n0.846408 0.549146 0.368485 H\n0.984504 0.546260 0.627747 H\n0.880156 0.379235 0.858246 H\n0.919304 0.300139 0.838572 H\n0.826024 0.215442 0.393505 H\n0.733882 0.635187 0.535201 H\n0.667765 0.403587 0.121806 H\n0.606127 0.482238 0.991349 H\n0.596413 0.332235 0.378194 H\n0.707545 0.369031 0.850998 H\n0.000000 0.000000 0.000000 H\n0.784558 0.173976 0.106495 H\n0.670492 0.294263 0.981199 H\n0.876264 0.123736 0.750000 H\n0.705737 0.329508 0.518801 H\n0.000000 0.000000 0.500000 H\n0.630969 0.292455 0.649002 H\n0.517762 0.393873 0.508651 H\n0.450854 0.153592 0.131515 H\n0.364813 0.266118 0.964799 H\n0.692236 0.924774 0.323133 H\n0.699653 0.936015 0.185508 H\n0.325646 0.257175 0.298949 H\n0.699861 0.080696 0.661428 H\n0.620765 0.119844 0.641754 H\n0.546260 0.984504 0.127747 H\n0.776874 0.806626 0.819835 H\n0.223126 0.193374 0.180165 H\n0.453740 0.015496 0.872253 H\n0.379235 0.880156 0.358246 H\n0.300139 0.919304 0.338572 H\n0.674354 0.742825 0.701051 H\n0.300347 0.063985 0.814492 H\n0.307764 0.075226 0.676867 H\n0.635187 0.733882 0.035201 H\n0.549146 0.846408 0.868485 H\n0.482238 0.606127 0.491349 H\n0.369031 0.707545 0.350998 H\n0.294263 0.670492 0.481199 H\n0.123736 0.876264 0.250000 H\n0.329508 0.705737 0.018801 H\n0.215442 0.826024 0.893505 H\n0.292455 0.630969 0.149002 H\n0.403587 0.667765 0.621806 H\n0.393873 0.517762 0.008651 H\n0.332235 0.596413 0.878194 H\n0.266118 0.364813 0.464799 H\n0.173976 0.784558 0.606495 H\n0.080696 0.699861 0.161428 H\n0.119844 0.620765 0.141754 H\n0.015496 0.453740 0.372253 H\n0.153592 0.450854 0.631515 H\n0.063985 0.300347 0.314492 H\n0.075226 0.307764 0.176867 H\n0.257175 0.325646 0.798949 H\n0.193374 0.223126 0.680165 H\n0.114894 0.034353 0.022834 O\n0.724994 0.716508 0.252961 O\n0.774691 0.610209 0.094776 O\n0.985922 0.423469 0.828329 O\n0.833739 0.611689 0.755783 O\n0.863675 0.317013 0.368268 O\n0.720147 0.395999 0.372182 O\n0.823279 0.086111 0.417408 O\n0.913889 0.176721 0.082592 O\n0.919193 0.180403 0.646681 O\n0.034353 0.114894 0.522834 O\n0.601006 0.489828 0.571867 O\n0.685853 0.288781 0.897281 O\n0.604001 0.279853 0.127818 O\n0.711219 0.314147 0.602719 O\n0.510172 0.398994 0.928133 O\n0.682987 0.136325 0.131732 O\n0.819597 0.080807 0.853319 O\n0.389791 0.225309 0.405224 O\n0.283492 0.275006 0.247039 O\n0.423469 0.985922 0.328329 O\n0.611689 0.833739 0.255783 O\n0.388311 0.166261 0.744217 O\n0.576531 0.014078 0.671671 O\n0.716508 0.724994 0.752961 O\n0.610209 0.774691 0.594776 O\n0.180403 0.919193 0.146681 O\n0.317013 0.863675 0.868268 O\n0.489828 0.601006 0.071867 O\n0.288781 0.685853 0.397281 O\n0.395999 0.720147 0.872182 O\n0.314147 0.711219 0.102719 O\n0.398994 0.510172 0.428133 O\n0.965647 0.885106 0.477166 O\n0.080807 0.819597 0.353319 O\n0.086111 0.823279 0.917408 O\n0.176721 0.913889 0.582592 O\n0.279853 0.604001 0.627818 O\n0.136325 0.682987 0.631732 O\n0.166261 0.388311 0.244217 O\n0.014078 0.576531 0.171671 O\n0.225309 0.389791 0.905224 O\n0.275006 0.283492 0.747039 O\n0.885106 0.965647 0.977166 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Mg",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mg-O",
"density": 1.9135939720757738,
"density_atomic": 0.11113560086005875,
"volume": 1007.7778779549651,
"volume_molar": 5.4187323534454475,
"formula_full": "Mg4 As4 H60 O44",
"formula_reduced": "MgAsH15O11",
"formula_anonymous": "ABC11D15",
"energy": -610.72339984,
"energy_per_atom": -5.452887498571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.49539984,
"band_gap": 4.1585,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.434000Z",
"spacegroup": 15
}
]
}