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{
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{
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{
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"structure_string": "Si4 H84 C24 N8 O4 F20\n1.0\n13.616020 0.000000 0.000000\n0.000000 7.958504 0.000000\n0.000000 1.286997 11.070634\nSi H C N O F\n4 84 24 8 4 20\ndirect\n0.429471 0.685150 0.808253 Si\n0.070529 0.685150 0.308253 Si\n0.929471 0.314850 0.691747 Si\n0.570529 0.314850 0.191747 Si\n0.601440 0.975198 0.630294 H\n0.544536 0.926116 0.849126 H\n0.209539 0.894220 0.894369 H\n0.948051 0.901046 0.822014 H\n0.482508 0.843638 0.982240 H\n0.898560 0.975198 0.130294 H\n0.818823 0.926853 0.517746 H\n0.382937 0.892323 0.510515 H\n0.955464 0.926116 0.349126 H\n0.290461 0.894220 0.394369 H\n0.715222 0.831360 0.820813 H\n0.551949 0.901046 0.322014 H\n0.950700 0.770563 0.964731 H\n0.017492 0.843638 0.482240 H\n0.681177 0.926853 0.017746 H\n0.101658 0.771900 0.769510 H\n0.892111 0.794167 0.624134 H\n0.117063 0.892323 0.010515 H\n0.242080 0.762585 0.672445 H\n0.784778 0.831360 0.320813 H\n0.549300 0.770563 0.464731 H\n0.162195 0.737069 0.574290 H\n0.775212 0.720754 0.580487 H\n0.937819 0.674206 0.826788 H\n0.398342 0.771900 0.269510 H\n0.607889 0.794167 0.124134 H\n0.257920 0.762585 0.172445 H\n0.649451 0.652039 0.776576 H\n0.594870 0.595363 0.982900 H\n0.745721 0.619939 0.885725 H\n0.337805 0.737069 0.074290 H\n0.724788 0.720754 0.080487 H\n0.562181 0.674206 0.326788 H\n0.194453 0.587628 0.901076 H\n0.850549 0.652039 0.276576 H\n0.905130 0.595363 0.482900 H\n0.754279 0.619939 0.385725 H\n0.398156 0.587057 0.515885 H\n0.305547 0.587628 0.401076 H\n0.075510 0.496244 0.877743 H\n0.575510 0.503756 0.622257 H\n0.101844 0.587057 0.015885 H\n0.898156 0.412943 0.984115 H\n0.424490 0.496244 0.377743 H\n0.924490 0.503756 0.122257 H\n0.694453 0.412372 0.598924 H\n0.601844 0.412943 0.484115 H\n0.245721 0.380061 0.614275 H\n0.094870 0.404637 0.517100 H\n0.149451 0.347961 0.723424 H\n0.805547 0.412372 0.098924 H\n0.437819 0.325794 0.673212 H\n0.275212 0.279246 0.919513 H\n0.662195 0.262931 0.925710 H\n0.254279 0.380061 0.114275 H\n0.405130 0.404637 0.017100 H\n0.350549 0.347961 0.223424 H\n0.742080 0.237415 0.827555 H\n0.392111 0.205833 0.875866 H\n0.601658 0.228100 0.730490 H\n0.062181 0.325794 0.173212 H\n0.224788 0.279246 0.419513 H\n0.837805 0.262931 0.425710 H\n0.450700 0.229437 0.535269 H\n0.215222 0.168640 0.679187 H\n0.757920 0.237415 0.327555 H\n0.882937 0.107677 0.989485 H\n0.107889 0.205833 0.375866 H\n0.898342 0.228100 0.230490 H\n0.318823 0.073147 0.982254 H\n0.982508 0.156362 0.517760 H\n0.049300 0.229437 0.035269 H\n0.448051 0.098954 0.677986 H\n0.284778 0.168640 0.179187 H\n0.709539 0.105780 0.605631 H\n0.044536 0.073884 0.650874 H\n0.617063 0.107677 0.489485 H\n0.181177 0.073147 0.482254 H\n0.101440 0.024802 0.869706 H\n0.517492 0.156362 0.017760 H\n0.051949 0.098954 0.177986 H\n0.790461 0.105780 0.105631 H\n0.455464 0.073884 0.150874 H\n0.398560 0.024802 0.369706 H\n0.130855 0.904566 0.912925 C\n0.369145 0.904566 0.412925 C\n0.520855 0.808343 0.902393 C\n0.970842 0.778470 0.868913 C\n0.839615 0.796504 0.549846 C\n0.979145 0.808343 0.402393 C\n0.686437 0.704671 0.850694 C\n0.529158 0.778470 0.368913 C\n0.660385 0.796504 0.049846 C\n0.813563 0.704671 0.350694 C\n0.115358 0.595135 0.918360 C\n0.384642 0.595135 0.418360 C\n0.615358 0.404865 0.581640 C\n0.884642 0.404865 0.081640 C\n0.186437 0.295329 0.649306 C\n0.339615 0.203496 0.950154 C\n0.470842 0.221530 0.631087 C\n0.313563 0.295329 0.149306 C\n0.020855 0.191657 0.597607 C\n0.160385 0.203496 0.450154 C\n0.029158 0.221530 0.131087 C\n0.479145 0.191657 0.097607 C\n0.630855 0.095434 0.587075 C\n0.869145 0.095434 0.087075 C\n0.079784 0.763209 0.861177 N\n0.613426 0.718624 0.948697 N\n0.420216 0.763209 0.361177 N\n0.886574 0.718624 0.448697 N\n0.113426 0.281376 0.551303 N\n0.579784 0.236791 0.638823 N\n0.386574 0.281376 0.051303 N\n0.920216 0.236791 0.138823 N\n0.177278 0.803018 0.641630 O\n0.322722 0.803018 0.141630 O\n0.677278 0.196982 0.858370 O\n0.822722 0.196982 0.358370 O\n0.360430 0.868373 0.782316 F\n0.139570 0.868373 0.282316 F\n0.495124 0.738016 0.675401 F\n0.358328 0.623146 0.941171 F\n0.004876 0.738016 0.175401 F\n0.343394 0.584810 0.727329 F\n0.141672 0.623146 0.441171 F\n0.493325 0.496622 0.837123 F\n0.156606 0.584810 0.227329 F\n0.993325 0.503378 0.662877 F\n0.006675 0.496622 0.337123 F\n0.843394 0.415190 0.772671 F\n0.506675 0.503378 0.162877 F\n0.858328 0.376854 0.558829 F\n0.656606 0.415190 0.272671 F\n0.995124 0.261984 0.824599 F\n0.641672 0.376854 0.058829 F\n0.504876 0.261984 0.324599 F\n0.860430 0.131627 0.717684 F\n0.639570 0.131627 0.217684 F\n",
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{
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{
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"structure_string": "Li9 Si2 Ni5 O16\n1.0\n4.903273 0.000000 0.000000\n0.873193 4.967228 0.000000\n0.879060 1.647071 10.962438\nLi Si Ni O\n9 2 5 16\ndirect\n0.740930 0.947850 0.560214 Li\n0.261150 0.812683 0.684166 Li\n0.742634 0.691982 0.814244 Li\n0.243286 0.557084 0.937059 Li\n0.756714 0.442916 0.062941 Li\n0.257366 0.308018 0.185756 Li\n0.738850 0.187317 0.315834 Li\n0.259070 0.052150 0.439786 Li\n0.500000 0.500000 0.500000 Li\n0.999165 0.382240 0.619599 Si\n0.000835 0.617760 0.380401 Si\n0.499589 0.258127 0.743144 Ni\n0.999301 0.128302 0.872961 Ni\n0.000699 0.871698 0.127039 Ni\n0.500000 0.000000 0.000000 Ni\n0.500411 0.741873 0.256856 Ni\n0.658840 0.559511 0.655702 O\n0.341781 0.182400 0.601749 O\n0.387009 0.941279 0.834362 O\n0.864676 0.085945 0.703437 O\n0.134803 0.459128 0.756342 O\n0.855719 0.795506 0.970051 O\n0.608099 0.333751 0.892033 O\n0.144281 0.204494 0.029949 O\n0.391901 0.666249 0.107967 O\n0.865197 0.540872 0.243658 O\n0.612991 0.058721 0.165638 O\n0.658219 0.817600 0.398251 O\n0.341160 0.440489 0.344298 O\n0.135324 0.914055 0.296563 O\n0.093134 0.685755 0.526354 O\n0.906866 0.314245 0.473646 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 4.155100760666397,
"density_atomic": 0.11985127515293857,
"volume": 266.9975764476913,
"volume_molar": 5.02467808733393,
"formula_full": "Li9 Si2 Ni5 O16",
"formula_reduced": "Li9Si2Ni5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -199.31882823,
"energy_per_atom": -6.2287133821875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.62182823,
"band_gap": 0.5962999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9528785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.762000Z",
"spacegroup": 2
},
{
"id": "mp-1192183",
"created_at": "2022-09-04T14:45:28.214160Z",
"structure_string": "Mg7 V1 H16\n1.0\n0.000000 4.643998 4.643998\n4.643998 0.000000 4.643998\n4.643998 4.643998 0.000000\nMg V H\n7 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.884252 0.884252 0.347244 H\n0.884252 0.347244 0.884252 H\n0.347244 0.884252 0.884252 H\n0.884252 0.884252 0.884252 H\n0.115748 0.115748 0.652756 H\n0.115748 0.652756 0.115748 H\n0.652756 0.115748 0.115748 H\n0.115748 0.115748 0.115748 H\n0.628253 0.628253 0.115242 H\n0.628253 0.115242 0.628253 H\n0.115242 0.628253 0.628253 H\n0.628253 0.628253 0.628253 H\n0.371747 0.371747 0.884758 H\n0.371747 0.884758 0.371747 H\n0.884758 0.371747 0.371747 H\n0.371747 0.371747 0.371747 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"V",
"H"
],
"chemical_system": "H-Mg-V",
"density": 1.966365273266063,
"density_atomic": 0.1198133397025324,
"volume": 200.31158516727942,
"volume_molar": 5.0262690072336875,
"formula_full": "Mg7 V1 H16",
"formula_reduced": "Mg7VH16",
"formula_anonymous": "AB7C16",
"energy": -79.69870453,
"energy_per_atom": -3.3207793554166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.83470453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9783928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.459000Z",
"spacegroup": 225
}
]
}