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{
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{
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{
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{
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"structure_string": "Mg4 B12 H60 O52\n1.0\n13.163837 0.000000 0.000000\n0.000000 6.849122 0.000000\n0.000000 3.060810 11.715873\nMg B H O\n4 12 60 52\ndirect\n0.715441 0.745651 0.616620 Mg\n0.215441 0.254349 0.883380 Mg\n0.284559 0.254349 0.383380 Mg\n0.784559 0.745651 0.116620 Mg\n0.618123 0.400280 0.814292 B\n0.118123 0.599720 0.685708 B\n0.381877 0.599720 0.185708 B\n0.881877 0.400280 0.314292 B\n0.486027 0.620694 0.692380 B\n0.986027 0.379306 0.807620 B\n0.513973 0.379306 0.307620 B\n0.013973 0.620694 0.192380 B\n0.516315 0.277575 0.669519 B\n0.016315 0.722425 0.830481 B\n0.483685 0.722425 0.330481 B\n0.983685 0.277575 0.169519 B\n0.588647 0.261319 0.985677 H\n0.088647 0.738681 0.514323 H\n0.411353 0.738681 0.014323 H\n0.911353 0.261319 0.485677 H\n0.771945 0.417870 0.771587 H\n0.271945 0.582130 0.728413 H\n0.228055 0.582130 0.228413 H\n0.728055 0.417870 0.271587 H\n0.390378 0.807189 0.753947 H\n0.890378 0.192811 0.746053 H\n0.609622 0.192811 0.246053 H\n0.109622 0.807189 0.253947 H\n0.527117 0.004852 0.624788 H\n0.027117 0.995148 0.875212 H\n0.472883 0.995148 0.375212 H\n0.972883 0.004852 0.124788 H\n0.535281 0.789865 0.535760 H\n0.035281 0.210135 0.964240 H\n0.464719 0.210135 0.464240 H\n0.964719 0.789865 0.035760 H\n0.758027 0.491651 0.474059 H\n0.258027 0.508349 0.025941 H\n0.241973 0.508349 0.525941 H\n0.741973 0.491651 0.974059 H\n0.642308 0.555854 0.447970 H\n0.142308 0.444146 0.052030 H\n0.357692 0.444146 0.552030 H\n0.857692 0.555854 0.947970 H\n0.769045 0.121801 0.470635 H\n0.269045 0.878199 0.029365 H\n0.230955 0.878199 0.529365 H\n0.730955 0.121801 0.970635 H\n0.662699 0.067478 0.430451 H\n0.162699 0.932522 0.069549 H\n0.337301 0.932522 0.569549 H\n0.837301 0.067478 0.930451 H\n0.916425 0.614450 0.641872 H\n0.416425 0.385550 0.858128 H\n0.083575 0.385550 0.358128 H\n0.583575 0.614450 0.141872 H\n0.904422 0.782978 0.528984 H\n0.404422 0.217022 0.971016 H\n0.095578 0.217022 0.471016 H\n0.595578 0.782978 0.028984 H\n0.685913 0.045612 0.738365 H\n0.185913 0.954388 0.761635 H\n0.314087 0.954388 0.261635 H\n0.814087 0.045612 0.238365 H\n0.746531 0.862585 0.813087 H\n0.246531 0.137415 0.686913 H\n0.253469 0.137415 0.186913 H\n0.753469 0.862585 0.313087 H\n0.534558 0.974334 0.864158 H\n0.034558 0.025666 0.635842 H\n0.465442 0.025666 0.135842 H\n0.965442 0.974334 0.364158 H\n0.533524 0.734980 0.870324 H\n0.033524 0.265020 0.629676 H\n0.466476 0.265020 0.129676 H\n0.966476 0.734980 0.370324 H\n0.646192 0.313887 0.934814 O\n0.146192 0.686113 0.565186 O\n0.353808 0.686113 0.065186 O\n0.853808 0.313887 0.434814 O\n0.708954 0.499877 0.754464 O\n0.208954 0.500123 0.745536 O\n0.291046 0.500123 0.245536 O\n0.791046 0.499877 0.254464 O\n0.584522 0.231261 0.759154 O\n0.084522 0.768739 0.740846 O\n0.415478 0.768739 0.240846 O\n0.915478 0.231261 0.259154 O\n0.533129 0.544439 0.804269 O\n0.033129 0.455561 0.695731 O\n0.466871 0.455561 0.195731 O\n0.966871 0.544439 0.304269 O\n0.386896 0.719360 0.702202 O\n0.886896 0.280640 0.797798 O\n0.613104 0.280640 0.297798 O\n0.113104 0.719360 0.202202 O\n0.465264 0.457373 0.636326 O\n0.965264 0.542627 0.863674 O\n0.534736 0.542627 0.363674 O\n0.034736 0.457373 0.136326 O\n0.492509 0.139348 0.607887 O\n0.992509 0.860652 0.892113 O\n0.507491 0.860652 0.392113 O\n0.007491 0.139348 0.107887 O\n0.556943 0.770699 0.616758 O\n0.056943 0.229301 0.883242 O\n0.443057 0.229301 0.383242 O\n0.943057 0.770699 0.116758 O\n0.703976 0.580544 0.489844 O\n0.203976 0.419456 0.010156 O\n0.296024 0.419456 0.510156 O\n0.796024 0.580544 0.989844 O\n0.717199 0.011307 0.484734 O\n0.217199 0.988693 0.015266 O\n0.282801 0.988693 0.515266 O\n0.782801 0.011307 0.984734 O\n0.870014 0.723555 0.603393 O\n0.370014 0.276445 0.896607 O\n0.129986 0.276445 0.396607 O\n0.629986 0.723555 0.103393 O\n0.733826 0.936927 0.733980 O\n0.233826 0.063073 0.766020 O\n0.266174 0.063073 0.266020 O\n0.766174 0.936927 0.233980 O\n0.518911 0.839617 0.913664 O\n0.018911 0.160383 0.586336 O\n0.481089 0.160383 0.086336 O\n0.981089 0.839617 0.413664 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
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"H",
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],
"chemical_system": "B-H-Mg-O",
"density": 1.759710641026831,
"density_atomic": 0.1211763637734519,
"volume": 1056.3116107305002,
"volume_molar": 4.969732192376092,
"formula_full": "Mg4 B12 H60 O52",
"formula_reduced": "MgB3H15O13",
"formula_anonymous": "AB3C13D15",
"energy": -773.28167768,
"energy_per_atom": -6.041263106875,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -737.55767768,
"band_gap": 4.9097,
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"is_magnetic": false,
"total_magnetization": 0.0017347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.759000Z",
"spacegroup": 14
},
{
"id": "mp-787",
"created_at": "2022-09-04T14:42:54.375058Z",
"structure_string": "U6 P8\n1.0\n-4.088609 4.088609 4.088609\n4.088609 -4.088609 4.088609\n4.088609 4.088609 -4.088609\nU P\n6 8\ndirect\n0.875000 0.125000 0.750000 U\n0.375000 0.250000 0.625000 U\n0.125000 0.750000 0.875000 U\n0.750000 0.875000 0.125000 U\n0.250000 0.625000 0.375000 U\n0.625000 0.375000 0.250000 U\n0.659548 0.659548 0.659548 P\n0.500000 0.000000 0.340452 P\n0.000000 0.340452 0.500000 P\n0.340452 0.500000 0.000000 P\n0.000000 0.840452 0.500000 P\n0.840452 0.500000 0.000000 P\n0.159548 0.159548 0.159548 P\n0.500000 0.000000 0.840452 P\n",
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],
"chemical_system": "P-U",
"density": 10.179511466138441,
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"volume": 273.3925855079938,
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"formula_full": "U6 P8",
"formula_reduced": "U3P4",
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"energy": -124.60506076,
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"updated_at": "2021-11-28T01:35:54.882000Z",
"spacegroup": 220
}
]
}