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{
"id": "mp-1120754",
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"structure_string": "Li8 H4 Cl4 O4\n1.0\n0.000000 5.557751 0.000000\n0.000000 0.000000 5.844023\n9.530792 0.000000 0.000000\nLi H Cl O\n8 4 4 4\ndirect\n0.000051 0.569916 0.876939 Li\n0.499949 0.930084 0.376939 Li\n0.500051 0.430084 0.123061 Li\n0.999949 0.069916 0.623061 Li\n0.999949 0.430084 0.123061 Li\n0.500051 0.069916 0.623061 Li\n0.499949 0.569916 0.876939 Li\n0.000051 0.930084 0.376939 Li\n0.250000 0.744393 0.554378 H\n0.250000 0.755607 0.054378 H\n0.750000 0.255607 0.445622 H\n0.750000 0.244393 0.945622 H\n0.250000 0.401853 0.692021 Cl\n0.250000 0.098147 0.192021 Cl\n0.750000 0.598147 0.307979 Cl\n0.750000 0.901853 0.807979 Cl\n0.250000 0.902744 0.520848 O\n0.250000 0.597256 0.020848 O\n0.750000 0.097256 0.479152 O\n0.750000 0.402744 0.979152 O\n",
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{
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n-5.937139 0.000000 0.000000\n-0.342020 -5.963854 0.000000\n1.631230 1.416627 6.144493\nLi Mn Co O\n7 4 1 12\ndirect\n0.165556 0.172866 0.676304 Li\n0.835030 0.338958 0.329027 Li\n0.499280 0.502876 0.003704 Li\n0.165811 0.662697 0.668997 Li\n0.836473 0.822888 0.321221 Li\n0.501530 0.001106 0.003842 Li\n0.000138 0.500239 0.004105 Li\n0.001879 0.999255 0.000356 Mn\n0.671345 0.668553 0.665541 Mn\n0.670067 0.172042 0.667919 Mn\n0.326765 0.333764 0.332819 Mn\n0.324317 0.824416 0.326080 Co\n0.920550 0.942942 0.683705 O\n0.574810 0.098012 0.352440 O\n0.231279 0.229737 0.016562 O\n0.880573 0.404567 0.662929 O\n0.577668 0.604236 0.342772 O\n0.245620 0.765556 0.011845 O\n0.420556 0.396320 0.662393 O\n0.103450 0.578217 0.343293 O\n0.768362 0.767762 0.979616 O\n0.444771 0.926318 0.649749 O\n0.079946 0.054654 0.312455 O\n0.754225 0.232019 0.982325 O\n",
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"formula_full": "Li7 Mn4 Co1 O12",
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{
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"structure_string": "Eu1 Ge2 Ru2\n1.0\n-2.151080 2.151080 5.113269\n2.151080 -2.151080 5.113269\n2.151080 2.151080 -5.113269\nEu Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.634669 0.634669 0.000000 Ge\n0.365331 0.365331 0.000000 Ge\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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{
"id": "mp-758885",
"created_at": "2022-09-04T14:39:28.925977Z",
"structure_string": "Li9 Cr4 B8 O24\n1.0\n6.038878 0.000000 0.000000\n0.097196 8.943362 0.000000\n0.165951 3.902249 8.616601\nLi Cr B O\n9 4 8 24\ndirect\n0.251372 0.146367 0.086087 Li\n0.219282 0.127538 0.573840 Li\n0.428928 0.302280 0.673207 Li\n0.761573 0.383228 0.486302 Li\n0.255019 0.603747 0.011076 Li\n0.774454 0.378893 0.997449 Li\n0.547589 0.705508 0.340852 Li\n0.792150 0.868331 0.426666 Li\n0.919171 0.724531 0.837060 Li\n0.533349 0.230358 0.282229 Cr\n0.967261 0.230075 0.780496 Cr\n0.046008 0.761336 0.223543 Cr\n0.465751 0.761656 0.720992 Cr\n0.716253 0.051532 0.080207 B\n0.784072 0.053254 0.576754 B\n0.336863 0.451165 0.313399 B\n0.841348 0.543852 0.189592 B\n0.153818 0.455853 0.803091 B\n0.673777 0.547320 0.687531 B\n0.223022 0.941025 0.424759 B\n0.277342 0.946104 0.918332 B\n0.598909 0.176476 0.098414 O\n0.287551 0.089692 0.308098 O\n0.728081 0.084689 0.422148 O\n0.901520 0.173405 0.598661 O\n0.242427 0.101353 0.797688 O\n0.768502 0.400998 0.190438 O\n0.779024 0.086249 0.926168 O\n0.334185 0.415048 0.184870 O\n0.431421 0.321916 0.442476 O\n0.963635 0.662858 0.071462 O\n0.714465 0.395999 0.685176 O\n0.818763 0.585599 0.316786 O\n0.156466 0.421492 0.672201 O\n0.282971 0.602432 0.307565 O\n0.061457 0.321412 0.929713 O\n0.592236 0.680637 0.560371 O\n0.685985 0.572801 0.822455 O\n0.203494 0.931021 0.067149 O\n0.214112 0.596825 0.811414 O\n0.762710 0.902371 0.198243 O\n0.103768 0.831724 0.388252 O\n0.265221 0.919279 0.573757 O\n0.734143 0.903671 0.687438 O\n0.372298 0.819681 0.897789 O\n",
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"formula_full": "Li9 Cr4 B8 O24",
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{
"id": "mp-625664",
"created_at": "2022-09-04T14:39:06.175402Z",
"structure_string": "H16 N8 O12\n1.0\n6.455763 0.000000 0.000000\n0.000000 7.609836 0.000000\n0.000000 0.000000 8.151477\nH N O\n16 8 12\ndirect\n0.252043 0.762882 0.459228 H\n0.252043 0.737118 0.959228 H\n0.752043 0.237118 0.540772 H\n0.752043 0.262882 0.040772 H\n0.940266 0.683701 0.754118 H\n0.584783 0.014135 0.358320 H\n0.551429 0.889608 0.207619 H\n0.440266 0.316299 0.245882 H\n0.084783 0.985865 0.641680 H\n0.051429 0.110392 0.792381 H\n0.084783 0.514135 0.141680 H\n0.051429 0.389608 0.292381 H\n0.440266 0.183701 0.745882 H\n0.584783 0.485865 0.858320 H\n0.551429 0.610392 0.707619 H\n0.940266 0.816299 0.254118 H\n0.233317 0.254777 0.955235 N\n0.233317 0.245223 0.455235 N\n0.733317 0.745223 0.044765 N\n0.733317 0.754777 0.544765 N\n0.139597 0.583464 0.602763 N\n0.139597 0.916536 0.102763 N\n0.639597 0.416536 0.397237 N\n0.639597 0.083464 0.897237 N\n0.191731 0.758806 0.570720 O\n0.191731 0.741194 0.070720 O\n0.691731 0.241194 0.429280 O\n0.691731 0.258806 0.929280 O\n0.040386 0.584550 0.750463 O\n0.514590 0.906397 0.323504 O\n0.540386 0.415450 0.249537 O\n0.014590 0.093603 0.676496 O\n0.014590 0.406397 0.176496 O\n0.540386 0.084550 0.749537 O\n0.514590 0.593603 0.823504 O\n0.040386 0.915450 0.250463 O\n",
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{
"id": "mp-764125",
"created_at": "2022-09-04T14:39:31.040721Z",
"structure_string": "Li8 Mn4 P6 O24\n1.0\n8.583165 0.000000 0.000000\n-4.199469 -7.622948 0.000000\n-4.209203 2.264310 -7.475506\nLi Mn P O\n8 4 6 24\ndirect\n0.931611 0.105000 0.643870 Li\n0.559141 0.270938 0.171561 Li\n0.435573 0.777789 0.443745 Li\n0.353269 0.580050 0.133251 Li\n0.646731 0.419950 0.866749 Li\n0.564427 0.222211 0.556255 Li\n0.440859 0.729062 0.828439 Li\n0.068389 0.895000 0.356130 Li\n0.795739 0.643757 0.456768 Mn\n0.204261 0.356243 0.543232 Mn\n0.779500 0.137492 0.934879 Mn\n0.220500 0.862508 0.065121 Mn\n0.292042 0.247471 0.255628 P\n0.302227 0.067933 0.751125 P\n0.002112 0.459766 0.743159 P\n0.997888 0.540234 0.256841 P\n0.697773 0.932067 0.248875 P\n0.707958 0.752529 0.744372 P\n0.376086 0.119886 0.268876 O\n0.879358 0.258499 0.743240 O\n0.358384 0.062167 0.942667 O\n0.450370 0.429206 0.243576 O\n0.867116 0.119115 0.392420 O\n0.819887 0.486822 0.613793 O\n0.226647 0.205972 0.713062 O\n0.505728 0.155283 0.744831 O\n0.931356 0.827424 0.895776 O\n0.146095 0.599879 0.928803 O\n0.688338 0.734038 0.557824 O\n0.152295 0.488405 0.679134 O\n0.847705 0.511595 0.320866 O\n0.311662 0.265962 0.442176 O\n0.853905 0.400121 0.071197 O\n0.068644 0.172576 0.104224 O\n0.494272 0.844717 0.255169 O\n0.773353 0.794028 0.286938 O\n0.180113 0.513178 0.386207 O\n0.132884 0.880885 0.607580 O\n0.549630 0.570794 0.756424 O\n0.641616 0.937833 0.057333 O\n0.120642 0.741501 0.256760 O\n0.623914 0.880114 0.731124 O\n",
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{
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{
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"structure_string": "Ba2 Ca1 Cu2 Mo1 O8\n1.0\n3.930482 0.000000 0.000000\n0.000000 3.930482 0.000000\n0.000000 0.000000 12.425837\nBa Ca Cu Mo O\n2 1 2 1 8\ndirect\n0.500000 0.500000 0.786682 Ba\n0.500000 0.500000 0.213318 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.378836 Cu\n0.000000 0.000000 0.621164 Cu\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.626278 O\n0.000000 0.500000 0.626278 O\n0.500000 0.000000 0.373722 O\n0.000000 0.500000 0.373722 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.153695 O\n0.000000 0.000000 0.846305 O\n",
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{
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},
{
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"structure_string": "Si2 Ir1\n1.0\n0.000000 2.860171 2.860171\n2.860171 0.000000 2.860171\n2.860171 2.860171 0.000000\nSi Ir\n2 1\ndirect\n0.250000 0.250000 0.250000 Si\n0.750000 0.750000 0.750000 Si\n0.000000 0.000000 0.000000 Ir\n",
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"elements": [
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"density": 8.814013587136932,
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"volume": 46.79570477138555,
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"formula_full": "Si2 Ir1",
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},
{
"id": "mp-753620",
"created_at": "2022-09-04T14:39:20.575067Z",
"structure_string": "Mn1 Co3 O8\n1.0\n1.435449 2.462327 0.000000\n-1.435449 2.462327 0.000000\n0.000000 0.025761 19.587361\nMn Co O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.499986 0.499986 0.250009 Co\n0.000000 0.000000 0.500000 Co\n0.500014 0.500014 0.749991 Co\n0.833132 0.833132 0.202492 O\n0.333538 0.333538 0.050305 O\n0.833134 0.833134 0.702473 O\n0.666838 0.666838 0.452430 O\n0.166866 0.166866 0.297527 O\n0.333162 0.333162 0.547570 O\n0.666462 0.666462 0.949695 O\n0.166868 0.166868 0.797508 O\n",
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"formula_full": "Mn1 Co3 O8",
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},
{
"id": "mp-1208769",
"created_at": "2022-09-04T14:39:13.404823Z",
"structure_string": "Sr4 Mn4 P8 O28\n1.0\n8.524768 0.000000 0.000000\n0.000000 5.450372 0.000000\n0.000000 5.424681 12.910115\nSr Mn P O\n4 4 8 28\ndirect\n0.329899 0.436614 0.776008 Sr\n0.670101 0.563386 0.223992 Sr\n0.829899 0.563386 0.723992 Sr\n0.170101 0.436614 0.276008 Sr\n0.645674 0.926594 0.896002 Mn\n0.354326 0.073406 0.103998 Mn\n0.145674 0.073406 0.603998 Mn\n0.854326 0.926594 0.396002 Mn\n0.296118 0.704905 0.979823 P\n0.703882 0.295095 0.020177 P\n0.796118 0.295095 0.520177 P\n0.203882 0.704905 0.479823 P\n0.033462 0.909132 0.838135 P\n0.966538 0.090868 0.161865 P\n0.533462 0.090868 0.661865 P\n0.466538 0.909132 0.338135 P\n0.117956 0.789850 0.768245 O\n0.882044 0.210150 0.231755 O\n0.617956 0.210150 0.731755 O\n0.382044 0.789850 0.268245 O\n0.362316 0.182044 0.649066 O\n0.637684 0.817956 0.350934 O\n0.862316 0.817956 0.850934 O\n0.137684 0.182044 0.149066 O\n0.332693 0.441712 0.968357 O\n0.667307 0.558288 0.031643 O\n0.832693 0.558288 0.531643 O\n0.167307 0.441712 0.468357 O\n0.185907 0.695147 0.590523 O\n0.814093 0.304853 0.409477 O\n0.685907 0.304853 0.909477 O\n0.314093 0.695147 0.090523 O\n0.111789 0.775081 0.952785 O\n0.888211 0.224919 0.047215 O\n0.611789 0.224919 0.547215 O\n0.388211 0.775081 0.452785 O\n0.053120 0.210441 0.799638 O\n0.946880 0.789559 0.200362 O\n0.553120 0.789559 0.700362 O\n0.446880 0.210441 0.299638 O\n0.391254 0.937884 0.902056 O\n0.608746 0.062116 0.097944 O\n0.891254 0.062116 0.597944 O\n0.108746 0.937884 0.402056 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Mn-O-P-Sr",
"density": 3.5046597217423856,
"density_atomic": 0.07335231963651184,
"volume": 599.8446977278488,
"volume_molar": 8.209884554219904,
"formula_full": "Sr4 Mn4 P8 O28",
"formula_reduced": "SrMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -353.72683937,
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"spacegroup": 14
}
]
}