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{
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"structure_string": "Hf1 H2\n1.0\n-1.750463 1.750463 2.132927\n1.750463 -1.750463 2.132927\n1.750463 1.750463 -2.132927\nHf H\n1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250000 0.750000 0.500000 H\n0.750000 0.250000 0.500000 H\n",
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{
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"structure_string": "Sr2 Nd20 Se24 Cl16 O72\n1.0\n15.646842 0.000000 0.000000\n0.000000 13.411957 0.000000\n0.000000 3.666137 13.051585\nSr Nd Se Cl O\n2 20 24 16 72\ndirect\n0.601558 0.022808 0.833529 Sr\n0.398442 0.522808 0.333529 Sr\n0.008844 0.012808 0.497274 Nd\n0.247375 0.049143 0.463344 Nd\n0.754279 0.250586 0.251163 Nd\n0.410156 0.254924 0.248166 Nd\n0.072426 0.256199 0.235383 Nd\n0.110986 0.195199 0.993964 Nd\n0.109890 0.315427 0.506342 Nd\n0.234338 0.465599 0.001087 Nd\n0.617217 0.474815 0.695639 Nd\n0.991156 0.512808 0.997274 Nd\n0.499675 0.500868 0.981313 Nd\n0.752625 0.549143 0.963344 Nd\n0.889014 0.695199 0.493964 Nd\n0.890110 0.815427 0.006342 Nd\n0.927574 0.756199 0.735383 Nd\n0.589844 0.754924 0.748166 Nd\n0.245721 0.750586 0.751163 Nd\n0.382783 0.974815 0.195639 Nd\n0.765662 0.965599 0.501087 Nd\n0.500325 0.000868 0.481313 Nd\n0.662340 0.986974 0.282902 Se\n0.935994 0.078614 0.209364 Se\n0.234129 0.052126 0.717983 Se\n0.862345 0.297963 0.965892 Se\n0.548421 0.209092 0.085077 Se\n0.704240 0.203236 0.636144 Se\n0.559983 0.289503 0.413770 Se\n0.830718 0.191772 0.526719 Se\n0.728818 0.260782 0.940946 Se\n0.944412 0.423663 0.294266 Se\n0.633780 0.504485 0.192264 Se\n0.765871 0.552126 0.217983 Se\n0.227178 0.359913 0.773623 Se\n0.337660 0.486974 0.782902 Se\n0.064006 0.578614 0.709364 Se\n0.295760 0.703236 0.136144 Se\n0.137655 0.797963 0.465892 Se\n0.451579 0.709092 0.585077 Se\n0.271182 0.760782 0.440946 Se\n0.440017 0.789503 0.913770 Se\n0.169282 0.691772 0.026719 Se\n0.772822 0.859913 0.273623 Se\n0.055588 0.923663 0.794266 Se\n0.366220 0.004485 0.692264 Se\n0.501828 0.972232 0.037480 Cl\n0.749104 0.944614 0.956945 Cl\n0.003792 0.969918 0.022179 Cl\n0.776893 0.336125 0.694408 Cl\n0.318493 0.234482 0.786666 Cl\n0.071108 0.217175 0.791364 Cl\n0.563473 0.246574 0.766140 Cl\n0.739655 0.580100 0.540493 Cl\n0.498172 0.472232 0.537480 Cl\n0.996208 0.469918 0.522179 Cl\n0.250896 0.444614 0.456945 Cl\n0.928892 0.717175 0.291364 Cl\n0.681507 0.734482 0.286666 Cl\n0.436527 0.746574 0.266140 Cl\n0.223107 0.836125 0.194408 Cl\n0.260345 0.080100 0.040493 Cl\n0.480960 0.971201 0.319758 O\n0.316695 0.093351 0.289259 O\n0.750231 0.059734 0.301041 O\n0.963444 0.101223 0.325014 O\n0.385473 0.072168 0.563703 O\n0.127466 0.132523 0.377303 O\n0.633783 0.097943 0.571691 O\n0.031118 0.129642 0.145331 O\n0.628987 0.174567 0.173332 O\n0.101155 0.129630 0.578700 O\n0.460387 0.141262 0.150375 O\n0.870413 0.065923 0.570353 O\n0.370176 0.110352 0.375533 O\n0.869775 0.182459 0.160896 O\n0.766627 0.162707 0.433925 O\n0.530070 0.176390 0.382852 O\n0.180701 0.220554 0.393406 O\n0.020132 0.175704 0.532202 O\n0.034769 0.331970 0.024289 O\n0.192226 0.265745 0.114892 O\n0.516957 0.328665 0.103509 O\n0.793973 0.403989 0.115173 O\n0.872338 0.324789 0.330020 O\n0.345642 0.386429 0.115348 O\n0.478407 0.365467 0.340957 O\n0.646236 0.328708 0.335401 O\n0.037723 0.358776 0.352516 O\n0.172178 0.361052 0.143954 O\n0.975004 0.411851 0.174110 O\n0.706576 0.383997 0.099554 O\n0.870093 0.433072 0.923345 O\n0.325368 0.407833 0.209547 O\n0.099838 0.390818 0.949569 O\n0.432409 0.556188 0.137764 O\n0.588843 0.413200 0.881739 O\n0.614527 0.572168 0.063703 O\n0.365657 0.442396 0.911809 O\n0.366217 0.597943 0.071691 O\n0.519040 0.471201 0.819758 O\n0.898845 0.629630 0.078700 O\n0.683305 0.593351 0.789259 O\n0.129587 0.565923 0.070353 O\n0.249769 0.559734 0.801041 O\n0.036556 0.601223 0.825014 O\n0.872534 0.632523 0.877303 O\n0.968882 0.629642 0.645331 O\n0.371013 0.674567 0.673332 O\n0.539613 0.641262 0.650375 O\n0.629824 0.610352 0.875533 O\n0.130225 0.682459 0.660896 O\n0.233373 0.662707 0.933925 O\n0.469930 0.676390 0.882852 O\n0.819299 0.720554 0.893406 O\n0.979868 0.675704 0.032202 O\n0.965231 0.831970 0.524289 O\n0.807774 0.765745 0.614892 O\n0.483043 0.828665 0.603509 O\n0.206027 0.903989 0.615173 O\n0.127662 0.824789 0.830020 O\n0.654358 0.886429 0.615348 O\n0.129907 0.933072 0.423345 O\n0.521593 0.865467 0.840957 O\n0.900162 0.890818 0.449569 O\n0.353764 0.828708 0.835401 O\n0.962277 0.858776 0.852516 O\n0.411157 0.913200 0.381739 O\n0.827822 0.861052 0.643954 O\n0.634343 0.942396 0.411809 O\n0.024996 0.911851 0.674110 O\n0.293424 0.883997 0.599554 O\n0.674632 0.907833 0.709547 O\n0.567591 0.056188 0.637764 O\n",
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"elements": [
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"formula_full": "Sr2 Nd20 Se24 Cl16 O72",
"formula_reduced": "SrNd10Se12(Cl2O9)4",
"formula_anonymous": "AB8C10D12E36",
"energy": -781.4028806,
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{
"id": "mp-600233",
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"structure_string": "Co4 H56 C12 N4 Cl12 O8\n1.0\n7.281171 0.000000 0.000000\n0.000000 8.245992 0.000000\n0.000000 0.000000 16.876708\nCo H C N Cl O\n4 56 12 4 12 8\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.074075 0.688772 0.961176 H\n0.573913 0.694124 0.715469 H\n0.461912 0.788502 0.310607 H\n0.750000 0.744534 0.371214 H\n0.750000 0.755466 0.871214 H\n0.461912 0.711498 0.810607 H\n0.925925 0.311228 0.038824 H\n0.873859 0.491095 0.865954 H\n0.926087 0.805876 0.215469 H\n0.538088 0.288502 0.189393 H\n0.250000 0.543777 0.224962 H\n0.126141 0.991095 0.634046 H\n0.038088 0.711498 0.810607 H\n0.079727 0.117285 0.230363 H\n0.373859 0.991095 0.634046 H\n0.574075 0.188772 0.538824 H\n0.961912 0.288502 0.189393 H\n0.425925 0.811228 0.461176 H\n0.574075 0.311228 0.038824 H\n0.073913 0.305876 0.284531 H\n0.038088 0.788502 0.310607 H\n0.100557 0.314107 0.983772 H\n0.920273 0.617285 0.269637 H\n0.626141 0.008905 0.365954 H\n0.750000 0.456223 0.775038 H\n0.961912 0.211498 0.689393 H\n0.750000 0.043777 0.275038 H\n0.538088 0.211498 0.689393 H\n0.250000 0.255466 0.628786 H\n0.579727 0.882715 0.769637 H\n0.079727 0.382715 0.730363 H\n0.579727 0.617285 0.269637 H\n0.626141 0.491095 0.865954 H\n0.925925 0.188772 0.538824 H\n0.074075 0.811228 0.461176 H\n0.926087 0.694124 0.715469 H\n0.425925 0.688772 0.961176 H\n0.073913 0.194124 0.784531 H\n0.250000 0.956223 0.724962 H\n0.899443 0.814107 0.516228 H\n0.420273 0.117285 0.230363 H\n0.100557 0.185893 0.483772 H\n0.600557 0.814107 0.516228 H\n0.920273 0.882715 0.769637 H\n0.250000 0.244534 0.128786 H\n0.873859 0.008905 0.365954 H\n0.600557 0.685893 0.016228 H\n0.426087 0.194124 0.784531 H\n0.399443 0.185893 0.483772 H\n0.899443 0.685893 0.016228 H\n0.126141 0.508905 0.134046 H\n0.373859 0.508905 0.134046 H\n0.573913 0.805876 0.215469 H\n0.426087 0.305876 0.284531 H\n0.420273 0.382715 0.730363 H\n0.399443 0.314107 0.983772 H\n0.421465 0.250502 0.725565 C\n0.921465 0.749498 0.274435 C\n0.750000 0.520414 0.831958 C\n0.921465 0.750502 0.774435 C\n0.250000 0.020414 0.668042 C\n0.250000 0.479586 0.168042 C\n0.421465 0.249498 0.225565 C\n0.578535 0.749498 0.274435 C\n0.750000 0.979586 0.331958 C\n0.578535 0.750502 0.774435 C\n0.078535 0.250502 0.725565 C\n0.078535 0.249498 0.225565 C\n0.250000 0.198632 0.683873 N\n0.750000 0.801368 0.316127 N\n0.750000 0.698632 0.816127 N\n0.250000 0.301368 0.183873 N\n0.250000 0.002041 0.418162 Cl\n0.750000 0.502041 0.081838 Cl\n0.750000 0.435285 0.404820 Cl\n0.750000 0.064715 0.904820 Cl\n0.250000 0.494391 0.403080 Cl\n0.250000 0.935285 0.095180 Cl\n0.250000 0.564715 0.595180 Cl\n0.750000 0.505609 0.596920 Cl\n0.250000 0.005609 0.903080 Cl\n0.750000 0.994391 0.096920 Cl\n0.750000 0.997959 0.581838 Cl\n0.250000 0.497959 0.918162 Cl\n0.537652 0.748498 0.475072 O\n0.962348 0.751502 0.975072 O\n0.037652 0.248498 0.024928 O\n0.037652 0.251502 0.524928 O\n0.537652 0.751502 0.975072 O\n0.462348 0.248498 0.024928 O\n0.962348 0.748498 0.475072 O\n0.462348 0.251502 0.524928 O\n",
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{
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{
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"id": "mp-1233200",
"created_at": "2022-09-04T14:48:30.916404Z",
"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.293561 0.318302 -0.055040\n-0.416397 4.698951 -6.507526\n0.287881 -4.656235 -3.236412\nMg Mn O F\n1 6 4 8\ndirect\n0.027146 0.167611 0.699721 Mg\n0.498155 0.997431 0.522333 Mn\n0.530613 0.670141 0.141372 Mn\n0.502770 0.353522 0.823060 Mn\n0.962697 0.685326 0.658585 Mn\n0.041102 0.366548 0.289225 Mn\n0.909060 0.918995 0.136531 Mn\n0.748437 0.761088 0.897406 O\n0.731819 0.787431 0.404459 O\n0.687713 0.455281 0.125032 O\n0.314822 0.236580 0.539439 O\n0.846368 0.409249 0.642882 F\n0.840027 0.121033 0.372398 F\n0.733257 0.106941 0.855640 F\n0.249608 0.586852 0.892768 F\n0.304968 0.890742 0.181427 F\n0.193215 0.598244 0.404894 F\n0.197016 0.237088 0.005685 F\n0.167314 0.924894 0.688394 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 3.945786473553448,
"density_atomic": 0.07921832156968563,
"volume": 239.84350619302575,
"volume_molar": 7.601954498243857,
"formula_full": "Mg1 Mn6 O4 F8",
"formula_reduced": "MgMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -141.22308275,
"energy_per_atom": -7.432793828947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.77108275,
"band_gap": 0.3281,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0044204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.013000Z",
"spacegroup": 1
}
]
}