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{
"id": "mp-1196107",
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"structure_string": "Ta4 P8 H108 C36 Cl8\n1.0\n4.877392 13.493720 0.000000\n-4.877392 13.493720 0.000000\n0.000000 2.055737 14.633699\nTa P H C Cl\n4 8 108 36 8\ndirect\n0.593404 0.183327 0.586758 Ta\n0.816673 0.406596 0.913242 Ta\n0.406596 0.816673 0.413242 Ta\n0.183327 0.593404 0.086758 Ta\n0.846926 0.943864 0.670690 P\n0.056136 0.153074 0.829310 P\n0.153074 0.056136 0.329310 P\n0.943864 0.846926 0.170690 P\n0.353376 0.304485 0.505026 P\n0.695515 0.646624 0.994974 P\n0.646624 0.695515 0.494974 P\n0.304485 0.353376 0.005026 P\n0.432837 0.389332 0.714828 H\n0.610668 0.567163 0.785172 H\n0.567163 0.610668 0.285172 H\n0.389332 0.432837 0.214828 H\n0.304351 0.422764 0.662634 H\n0.577236 0.695649 0.837366 H\n0.695649 0.577236 0.337366 H\n0.422764 0.304351 0.162634 H\n0.367727 0.486537 0.606791 H\n0.513463 0.632273 0.893209 H\n0.632273 0.513463 0.393209 H\n0.486537 0.367727 0.106791 H\n0.614419 0.361920 0.589877 H\n0.638080 0.385581 0.910123 H\n0.385581 0.638080 0.410123 H\n0.361920 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0.603709 H\n0.053243 0.990423 0.896291 H\n0.990423 0.053243 0.396291 H\n0.946757 0.009577 0.103709 H\n0.011298 0.849950 0.537211 H\n0.150050 0.988702 0.962789 H\n0.988702 0.150050 0.462789 H\n0.849950 0.011298 0.037211 H\n0.108905 0.766441 0.640219 H\n0.233559 0.891095 0.859781 H\n0.891095 0.233559 0.359781 H\n0.766441 0.108905 0.140219 H\n0.910368 0.743412 0.626567 H\n0.256588 0.089632 0.873433 H\n0.089632 0.256588 0.373433 H\n0.743412 0.910368 0.126567 H\n0.807914 0.810471 0.733167 H\n0.189529 0.192086 0.766833 H\n0.192086 0.189529 0.266833 H\n0.810471 0.807914 0.233167 H\n0.996724 0.698339 0.728992 H\n0.301661 0.003276 0.771008 H\n0.003276 0.301661 0.271008 H\n0.698339 0.996724 0.228992 H\n0.291206 0.495531 0.407106 H\n0.504469 0.708794 0.092894 H\n0.708794 0.504469 0.592894 H\n0.495531 0.291206 0.907106 H\n0.186271 0.563464 0.512920 H\n0.436536 0.813729 0.987080 H\n0.813729 0.436536 0.487080 H\n0.563464 0.186271 0.012920 H\n0.142053 0.529213 0.424133 H\n0.470787 0.857947 0.075867 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C\n0.249203 0.684322 0.115072 C\n0.588437 0.273170 0.449806 C\n0.726830 0.411563 0.050194 C\n0.411563 0.726830 0.550194 C\n0.273170 0.588437 0.949806 C\n0.866123 0.965405 0.783654 C\n0.034595 0.133877 0.716346 C\n0.133877 0.034595 0.216346 C\n0.965405 0.866123 0.283654 C\n0.010064 0.869756 0.606848 C\n0.130244 0.989936 0.893152 C\n0.989936 0.130244 0.393152 C\n0.869756 0.010064 0.106848 C\n0.895116 0.782840 0.692117 C\n0.217160 0.104884 0.807883 C\n0.104884 0.217160 0.307883 C\n0.782840 0.895116 0.192117 C\n0.231230 0.491717 0.457809 C\n0.508283 0.768770 0.042191 C\n0.768770 0.508283 0.542191 C\n0.491717 0.231230 0.957809 C\n0.224705 0.324002 0.575989 C\n0.675998 0.775295 0.924011 C\n0.775295 0.675998 0.424011 C\n0.324002 0.224705 0.075989 C\n0.383731 0.217797 0.406335 C\n0.782203 0.616269 0.093665 C\n0.616269 0.782203 0.593665 C\n0.217797 0.383731 0.906335 C\n0.714358 0.979093 0.493760 Cl\n0.020907 0.285642 0.006240 Cl\n0.285642 0.020907 0.506240 Cl\n0.979093 0.714358 0.993760 Cl\n0.521873 0.106427 0.705690 Cl\n0.893573 0.478127 0.794310 Cl\n0.478127 0.893573 0.294310 Cl\n0.106427 0.521873 0.205690 Cl\n",
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"elements": [
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"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-P-Ta",
"density": 1.54867525839857,
"density_atomic": 0.08514131996367533,
"volume": 1926.2092726536177,
"volume_molar": 7.073111812888601,
"formula_full": "Ta4 P8 H108 C36 Cl8",
"formula_reduced": "TaP2H27C9Cl2",
"formula_anonymous": "AB2C2D9E27",
"energy": -846.9409583600001,
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"band_gap": 2.8097000000000003,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:20.514000Z",
"spacegroup": 15
},
{
"id": "mp-667353",
"created_at": "2022-09-04T14:44:02.563374Z",
"structure_string": "Rb12 Ce8 N36 O108\n1.0\n13.976113 0.000000 0.000000\n0.000000 13.976113 0.000000\n0.000000 0.000000 13.976113\nRb Ce N O\n12 8 36 108\ndirect\n0.304504 0.445496 0.875000 Rb\n0.125000 0.804504 0.054504 Rb\n0.375000 0.195496 0.554504 Rb\n0.554504 0.375000 0.195496 Rb\n0.195496 0.554504 0.375000 Rb\n0.054504 0.125000 0.804504 Rb\n0.625000 0.695496 0.945496 Rb\n0.875000 0.304504 0.445496 Rb\n0.695496 0.945496 0.625000 Rb\n0.445496 0.875000 0.304504 Rb\n0.804504 0.054504 0.125000 Rb\n0.945496 0.625000 0.695496 Rb\n0.694933 0.305067 0.805067 Ce\n0.194933 0.194933 0.194933 Ce\n0.305067 0.805067 0.694933 Ce\n0.805067 0.694933 0.305067 Ce\n0.944933 0.444933 0.055067 Ce\n0.444933 0.055067 0.944933 Ce\n0.055067 0.944933 0.444933 Ce\n0.555067 0.555067 0.555067 Ce\n0.766164 0.625000 0.516164 N\n0.846310 0.388322 0.672922 N\n0.077078 0.361678 0.903690 N\n0.233836 0.125000 0.983836 N\n0.327078 0.346310 0.111678 N\n0.422922 0.638322 0.403690 N\n0.983836 0.233836 0.125000 N\n0.346310 0.111678 0.327078 N\n0.638322 0.403690 0.422922 N\n0.375000 0.016164 0.733836 N\n0.861678 0.596310 0.922922 N\n0.388322 0.672922 0.846310 N\n0.361678 0.903690 0.077078 N\n0.516164 0.766164 0.625000 N\n0.125000 0.983836 0.233836 N\n0.153690 0.888322 0.827078 N\n0.266164 0.875000 0.483836 N\n0.172922 0.653690 0.611678 N\n0.403690 0.422922 0.638322 N\n0.596310 0.922922 0.861678 N\n0.096310 0.577078 0.138322 N\n0.733836 0.375000 0.016164 N\n0.903690 0.077078 0.361678 N\n0.827078 0.153690 0.888322 N\n0.653690 0.611678 0.172922 N\n0.138322 0.096310 0.577078 N\n0.483836 0.266164 0.875000 N\n0.611678 0.172922 0.653690 N\n0.888322 0.827078 0.153690 N\n0.922922 0.861678 0.596310 N\n0.875000 0.483836 0.266164 N\n0.625000 0.516164 0.766164 N\n0.672922 0.846310 0.388322 N\n0.111678 0.327078 0.346310 N\n0.577078 0.138322 0.096310 N\n0.016164 0.733836 0.375000 N\n0.005455 0.151587 0.154360 O\n0.326573 0.074891 0.245524 O\n0.448588 0.400232 0.561700 O\n0.076573 0.495524 0.175109 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"elements": [
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],
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"volume_molar": 10.024581809172517,
"formula_full": "Rb12 Ce8 N36 O108",
"formula_reduced": "Rb3Ce2(NO3)9",
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"energy": -1132.41019653,
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"updated_at": "2021-11-28T01:36:21.874000Z",
"spacegroup": 213
},
{
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"created_at": "2022-09-04T14:44:53.298861Z",
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},
{
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]
}