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{
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{
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{
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"structure_string": "Cu8 Se8 O24\n1.0\n7.604611 0.000000 -1.179844\n0.000000 8.353040 0.000000\n0.066181 0.000000 8.567783\nCu Se O\n8 8 24\ndirect\n0.470397 0.797544 0.030988 Cu\n0.411410 0.391649 0.613350 Cu\n0.588590 0.608351 0.386651 Cu\n0.088590 0.891649 0.886650 Cu\n0.529603 0.202456 0.969012 Cu\n0.911410 0.108351 0.113350 Cu\n0.029603 0.297544 0.469012 Cu\n0.970397 0.702456 0.530988 Cu\n0.189856 0.866653 0.295695 Se\n0.677068 0.975292 0.329421 Se\n0.689855 0.633347 0.795695 Se\n0.322932 0.024708 0.670579 Se\n0.810144 0.133347 0.704305 Se\n0.177068 0.524708 0.829420 Se\n0.310144 0.366653 0.204305 Se\n0.822932 0.475292 0.170580 Se\n0.662366 0.931884 0.129069 O\n0.432232 0.424346 0.389247 O\n0.381884 0.789491 0.239006 O\n0.567767 0.575653 0.610754 O\n0.745146 0.790206 0.425093 O\n0.120037 0.930865 0.659790 O\n0.618116 0.210509 0.760994 O\n0.620037 0.569135 0.159791 O\n0.837634 0.431884 0.370932 O\n0.881884 0.710509 0.739006 O\n0.067768 0.924346 0.110754 O\n0.754854 0.290206 0.074907 O\n0.118116 0.289491 0.260994 O\n0.879963 0.069135 0.340210 O\n0.337634 0.068116 0.870931 O\n0.245146 0.709794 0.925093 O\n0.081983 0.694709 0.335636 O\n0.918017 0.305291 0.664364 O\n0.254854 0.209794 0.574907 O\n0.162366 0.568116 0.629068 O\n0.379963 0.430865 0.840210 O\n0.418017 0.194709 0.164364 O\n0.581983 0.805291 0.835636 O\n0.932232 0.075654 0.889247 O\n",
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"energy_above_hull": 4.453373352941177,
"spacegroup": 14
},
{
"id": "jvasp-4246",
"created_at": "2022-09-04T14:37:19.175758Z",
"updated_at": "2022-09-04T14:37:19.175782Z",
"structure_string": "W6 Cl18\n1.0\n8.476666 0.002344 -3.219751\n-4.667872 7.075650 -3.219754\n0.001260 0.002346 9.067561\nW Cl\n6 18\ndirect\n0.243679 0.154455 0.021302 W\n0.154455 0.021302 0.243679 W\n0.756321 0.845545 0.978699 W\n0.978698 0.756321 0.845546 W\n0.845546 0.978698 0.756321 W\n0.021302 0.243679 0.154455 W\n0.837445 0.253299 0.896070 Cl\n0.253300 0.896070 0.837445 Cl\n0.896071 0.837444 0.253300 Cl\n0.162555 0.746701 0.103930 Cl\n0.746701 0.103930 0.162555 Cl\n0.103930 0.162556 0.746701 Cl\n0.664591 0.952293 0.466940 Cl\n0.536642 0.796883 0.692259 Cl\n0.203118 0.307742 0.463358 Cl\n0.307742 0.463358 0.203118 Cl\n0.463358 0.203117 0.307742 Cl\n0.533060 0.335409 0.047707 Cl\n0.047707 0.533060 0.335409 Cl\n0.335409 0.047707 0.533060 Cl\n0.466940 0.664591 0.952294 Cl\n0.952294 0.466940 0.664591 Cl\n0.692259 0.536642 0.796883 Cl\n0.796883 0.692258 0.536642 Cl\n",
"nsites": 24,
"nelements": 2,
"elements": [
"W",
"Cl"
],
"chemical_system": "Cl-W",
"density": 5.314139740004838,
"density_atomic": 0.04411110657676741,
"volume": 544.0806604620616,
"volume_molar": 13.652209675401256,
"formula_full": "W6 Cl18",
"formula_reduced": "WCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.872695550625,
"spacegroup": 148
},
{
"id": "jvasp-49209",
"created_at": "2022-09-04T14:37:10.248961Z",
"updated_at": "2022-09-04T14:37:10.248984Z",
"structure_string": "Na12 Mn2 Se8\n1.0\n4.670653 -8.089808 -0.000000\n4.670653 8.089808 -0.000000\n-0.000000 0.000000 7.198729\nNa Mn Se\n12 2 8\ndirect\n0.294132 0.147066 0.460217 Na\n0.939720 0.469860 0.129781 Na\n0.469860 0.939720 0.629781 Na\n0.530140 0.060280 0.129781 Na\n0.530140 0.469860 0.129781 Na\n0.060280 0.530140 0.629781 Na\n0.469860 0.530140 0.629781 Na\n0.852933 0.147066 0.460217 Na\n0.852933 0.705867 0.460217 Na\n0.147066 0.294132 0.960217 Na\n0.147066 0.852933 0.960217 Na\n0.705867 0.852933 0.960217 Na\n0.666667 0.333333 0.748216 Mn\n0.333333 0.666667 0.248216 Mn\n0.814651 0.185348 0.857427 Se\n0.666667 0.333333 0.397211 Se\n0.333333 0.666667 0.897211 Se\n0.370697 0.185349 0.857427 Se\n0.185348 0.814651 0.357427 Se\n0.185349 0.370697 0.357427 Se\n0.814651 0.629302 0.857427 Se\n0.629302 0.814651 0.357427 Se\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Mn",
"Se"
],
"chemical_system": "Mn-Na-Se",
"density": 3.1056564816443735,
"density_atomic": 0.04044092149988838,
"volume": 544.0034297947618,
"volume_molar": 14.891205582485606,
"formula_full": "Na12 Mn2 Se8",
"formula_reduced": "Na6MnSe4",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.5177567916405437,
"spacegroup": 186
}
]
}