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{
"id": "mp-734885",
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"formula_full": "Co2 H34 C2 N16 O16",
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{
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{
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"structure_string": "Lu5 Ni19 B6\n1.0\n2.457999 -4.257379 0.000000\n2.457999 4.257379 0.000000\n0.000000 0.000000 16.971136\nLu Ni B\n5 19 6\ndirect\n0.000000 0.000000 0.701971 Lu\n0.000000 0.000000 0.298029 Lu\n0.000000 0.000000 0.903722 Lu\n0.000000 0.000000 0.096278 Lu\n0.000000 0.000000 0.500000 Lu\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.333333 0.666667 0.295415 Ni\n0.666667 0.333333 0.295415 Ni\n0.666667 0.333333 0.704585 Ni\n0.333333 0.666667 0.704585 Ni\n0.500000 0.000000 0.176760 Ni\n0.500000 0.500000 0.176760 Ni\n0.000000 0.500000 0.176760 Ni\n0.500000 0.000000 0.823240 Ni\n0.500000 0.500000 0.823240 Ni\n0.000000 0.500000 0.823240 Ni\n0.500000 0.000000 0.414707 Ni\n0.500000 0.500000 0.414707 Ni\n0.000000 0.500000 0.414707 Ni\n0.500000 0.000000 0.585293 Ni\n0.500000 0.500000 0.585293 Ni\n0.000000 0.500000 0.585293 Ni\n0.500000 0.000000 0.000000 Ni\n0.333333 0.666667 0.909331 B\n0.666667 0.333333 0.909331 B\n0.666667 0.333333 0.090669 B\n0.333333 0.666667 0.090669 B\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
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{
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{
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"structure_string": "Fe8 P8 H32 N8 O32 F8\n1.0\n6.514809 0.000000 0.000000\n0.000000 10.821089 0.000000\n0.000000 0.000000 13.136967\nFe P H N O F\n8 8 32 8 32 8\ndirect\n0.488229 0.002417 0.386550 Fe\n0.511771 0.502417 0.613450 Fe\n0.011771 0.002417 0.886550 Fe\n0.988229 0.502417 0.113450 Fe\n0.252115 0.254296 0.249330 Fe\n0.747885 0.754296 0.750670 Fe\n0.247885 0.254296 0.749330 Fe\n0.752115 0.754296 0.250670 Fe\n0.330612 0.250149 0.503377 P\n0.669388 0.750149 0.496623 P\n0.169388 0.250149 0.003377 P\n0.830612 0.750149 0.996623 P\n0.498873 0.506541 0.184264 P\n0.501127 0.006541 0.815736 P\n0.001127 0.506541 0.684264 P\n0.998873 0.006541 0.315736 P\n0.939230 0.316420 0.400004 H\n0.060770 0.816420 0.599996 H\n0.560770 0.316420 0.900004 H\n0.439230 0.816420 0.099996 H\n0.761230 0.209833 0.382882 H\n0.238770 0.709833 0.617118 H\n0.738770 0.209833 0.882882 H\n0.261230 0.709833 0.117118 H\n0.728789 0.345692 0.324175 H\n0.271211 0.845692 0.675825 H\n0.771211 0.345692 0.824175 H\n0.228789 0.845692 0.175825 H\n0.694135 0.337030 0.450042 H\n0.305865 0.837030 0.549958 H\n0.805865 0.337030 0.950042 H\n0.194135 0.837030 0.049958 H\n0.643343 0.991456 0.141613 H\n0.356657 0.491456 0.858387 H\n0.856657 0.991456 0.641613 H\n0.143343 0.491456 0.358387 H\n0.544272 0.129836 0.107388 H\n0.455728 0.629836 0.892612 H\n0.955728 0.129836 0.607388 H\n0.044272 0.629836 0.392612 H\n0.666078 0.042498 0.018880 H\n0.333922 0.542498 0.981120 H\n0.833922 0.042498 0.518880 H\n0.166078 0.542498 0.481120 H\n0.803616 0.106097 0.113836 H\n0.196384 0.606097 0.886164 H\n0.696384 0.106097 0.613836 H\n0.303616 0.606097 0.386164 H\n0.782595 0.304408 0.389542 N\n0.217405 0.804408 0.610458 N\n0.717405 0.304408 0.889542 N\n0.282595 0.804408 0.110458 N\n0.663399 0.067521 0.095839 N\n0.336601 0.567521 0.904161 N\n0.836601 0.067521 0.595839 N\n0.163399 0.567521 0.404161 N\n0.470362 0.135461 0.489151 O\n0.529638 0.635461 0.510849 O\n0.029638 0.135461 0.989151 O\n0.970362 0.635461 0.010849 O\n0.474887 0.363321 0.520764 O\n0.525113 0.863321 0.479236 O\n0.025113 0.363321 0.020764 O\n0.974887 0.863321 0.979236 O\n0.202352 0.273964 0.405686 O\n0.797648 0.773964 0.594314 O\n0.297648 0.273964 0.905686 O\n0.702352 0.773964 0.094314 O\n0.189281 0.233690 0.597370 O\n0.810719 0.733690 0.402630 O\n0.310719 0.233690 0.097370 O\n0.689281 0.733690 0.902630 O\n0.307553 0.533977 0.115438 O\n0.692447 0.033977 0.884562 O\n0.192447 0.533977 0.615438 O\n0.807553 0.033977 0.384562 O\n0.686893 0.478729 0.116041 O\n0.313107 0.978729 0.883959 O\n0.813107 0.478729 0.616041 O\n0.186893 0.978729 0.383959 O\n0.540607 0.621035 0.253171 O\n0.459393 0.121035 0.746829 O\n0.959393 0.621035 0.753171 O\n0.040607 0.121035 0.246829 O\n0.454324 0.394325 0.254697 O\n0.545676 0.894325 0.745303 O\n0.045676 0.394325 0.754697 O\n0.954324 0.894325 0.245303 O\n0.473808 0.133827 0.276759 F\n0.526192 0.633827 0.723241 F\n0.026192 0.133827 0.776759 F\n0.973808 0.633827 0.223241 F\n0.034957 0.384877 0.232460 F\n0.965043 0.884877 0.767540 F\n0.465043 0.384877 0.732460 F\n0.534957 0.884877 0.267540 F\n",
"nsites": 96,
"nelements": 6,
"elements": [
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"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-N-O-P",
"density": 2.694573129079583,
"density_atomic": 0.10365815328278094,
"volume": 926.1210716161479,
"volume_molar": 5.809616097994255,
"formula_full": "Fe8 P8 H32 N8 O32 F8",
"formula_reduced": "FePH4NO4F",
"formula_anonymous": "ABCDE4F4",
"energy": -609.04686397,
"energy_per_atom": -6.344238166354167,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -562.43086397,
"band_gap": 2.3960000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.622000Z",
"spacegroup": 33
},
{
"id": "mp-18605",
"created_at": "2022-09-04T14:46:25.760894Z",
"structure_string": "Rb2 La2 W4 O16\n1.0\n5.497121 5.281282 0.000000\n-5.497121 5.281282 0.000000\n0.000000 4.488150 6.325984\nRb La W O\n2 2 4 16\ndirect\n0.314042 0.314042 0.533487 Rb\n0.685958 0.685958 0.466513 Rb\n0.298682 0.701318 0.000000 La\n0.701318 0.298682 0.000000 La\n0.201113 0.201113 0.068280 W\n0.798887 0.798887 0.931720 W\n0.838930 0.161070 0.500000 W\n0.161070 0.838930 0.500000 W\n0.984768 0.984768 0.347289 O\n0.015232 0.015232 0.652711 O\n0.291165 0.038249 0.949059 O\n0.961751 0.708835 0.050941 O\n0.708835 0.961751 0.050941 O\n0.038249 0.291165 0.949059 O\n0.581590 0.581590 0.094415 O\n0.418410 0.418410 0.905585 O\n0.910478 0.656989 0.733688 O\n0.343011 0.089522 0.266312 O\n0.089522 0.343011 0.266312 O\n0.656989 0.910478 0.733688 O\n0.783398 0.306328 0.644063 O\n0.693672 0.216602 0.355937 O\n0.216602 0.693672 0.355937 O\n0.306328 0.783398 0.644063 O\n",
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"elements": [
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"W",
"O"
],
"chemical_system": "La-O-Rb-W",
"density": 6.5104061974869545,
"density_atomic": 0.06533990558650879,
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"formula_full": "Rb2 La2 W4 O16",
"formula_reduced": "RbLa(WO4)2",
"formula_anonymous": "ABC2D8",
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"updated_at": "2021-11-28T01:37:37.115000Z",
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}
]
}