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{
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{
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"created_at": "2022-09-04T14:45:33.388147Z",
"structure_string": "Sr4 Cu4 As8 O28\n1.0\n8.380658 0.000000 0.000000\n0.000000 5.715857 0.000000\n0.000000 5.206107 13.045320\nSr Cu As O\n4 4 8 28\ndirect\n0.658725 0.491301 0.217340 Sr\n0.341275 0.508699 0.782660 Sr\n0.841275 0.491301 0.717340 Sr\n0.158725 0.508699 0.282660 Sr\n0.857980 0.824962 0.380752 Cu\n0.357980 0.175038 0.119248 Cu\n0.142020 0.175038 0.619248 Cu\n0.642020 0.824962 0.880752 Cu\n0.181436 0.830784 0.494667 As\n0.033157 0.904007 0.842893 As\n0.318564 0.830784 0.994667 As\n0.466843 0.904007 0.342893 As\n0.818564 0.169216 0.505333 As\n0.966843 0.095993 0.157107 As\n0.533157 0.095993 0.657107 As\n0.681436 0.169216 0.005333 As\n0.553680 0.341826 0.695285 O\n0.159330 0.598723 0.610477 O\n0.108758 0.813103 0.969776 O\n0.840670 0.401277 0.389523 O\n0.891242 0.186897 0.030224 O\n0.351855 0.140770 0.982025 O\n0.592022 0.221745 0.106642 O\n0.157437 0.994002 0.152714 O\n0.907978 0.221745 0.606642 O\n0.648145 0.859230 0.017975 O\n0.630819 0.826764 0.734584 O\n0.869181 0.826764 0.234584 O\n0.842563 0.005998 0.847286 O\n0.369181 0.173236 0.265416 O\n0.391242 0.813103 0.469776 O\n0.407978 0.778255 0.893358 O\n0.148145 0.140770 0.482025 O\n0.340670 0.598723 0.110477 O\n0.342563 0.994002 0.652714 O\n0.446320 0.658174 0.304715 O\n0.130819 0.173236 0.765416 O\n0.946320 0.341826 0.195285 O\n0.092022 0.778255 0.393358 O\n0.851855 0.859230 0.517975 O\n0.659330 0.401277 0.889523 O\n0.657437 0.005998 0.347286 O\n0.608758 0.186897 0.530224 O\n0.053680 0.658174 0.804715 O\n",
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"volume": 624.9053027876658,
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"formula_full": "Sr4 Cu4 As8 O28",
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{
"id": "mp-1194554",
"created_at": "2022-09-04T14:45:33.412911Z",
"structure_string": "Cs4 Mn4 Cl12 O8\n1.0\n7.354204 0.000000 0.000000\n0.000000 9.240543 0.000000\n0.000000 0.000000 11.897346\nCs Mn Cl O\n4 4 12 8\ndirect\n0.000000 0.750000 0.635899 Cs\n0.000000 0.250000 0.864101 Cs\n0.000000 0.250000 0.364101 Cs\n0.000000 0.750000 0.135899 Cs\n0.551473 0.500000 0.750000 Mn\n0.448527 0.000000 0.750000 Mn\n0.448527 0.500000 0.250000 Mn\n0.551473 0.000000 0.250000 Mn\n0.500000 0.750000 0.650598 Cl\n0.500000 0.250000 0.849402 Cl\n0.500000 0.250000 0.349402 Cl\n0.500000 0.750000 0.150598 Cl\n0.747346 0.588844 0.882740 Cl\n0.252654 0.911156 0.882740 Cl\n0.252654 0.088844 0.617260 Cl\n0.747346 0.411156 0.617260 Cl\n0.252654 0.411156 0.117260 Cl\n0.747346 0.088844 0.117260 Cl\n0.747346 0.911156 0.382740 Cl\n0.252654 0.588844 0.382740 Cl\n0.287254 0.530208 0.799721 O\n0.712746 0.969792 0.799721 O\n0.712746 0.030208 0.700279 O\n0.287254 0.469792 0.700279 O\n0.712746 0.469792 0.200279 O\n0.287254 0.030208 0.200279 O\n0.287254 0.969792 0.299721 O\n0.712746 0.530208 0.299721 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cl-Cs-Mn-O",
"density": 2.679856351646788,
"density_atomic": 0.03463177684331852,
"volume": 808.5060182351579,
"volume_molar": 17.389060882568742,
"formula_full": "Cs4 Mn4 Cl12 O8",
"formula_reduced": "CsMnCl3O2",
"formula_anonymous": "ABC2D3",
"energy": -133.01843181,
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"spacegroup": 54
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{
"id": "mp-542038",
"created_at": "2022-09-04T14:45:33.423914Z",
"structure_string": "Er12 Si12 O40 F4\n1.0\n11.177575 0.000000 0.000000\n0.000000 7.340516 0.000000\n0.000000 6.014874 10.318698\nEr Si O F\n12 12 40 4\ndirect\n0.401749 0.804927 0.496983 Er\n0.901749 0.195073 0.003017 Er\n0.598251 0.195073 0.503017 Er\n0.098251 0.804927 0.996983 Er\n0.270709 0.595222 0.810995 Er\n0.770709 0.404778 0.689005 Er\n0.729291 0.404778 0.189005 Er\n0.229291 0.595222 0.310995 Er\n0.031380 0.744782 0.517810 Er\n0.531380 0.255218 0.982190 Er\n0.968620 0.255218 0.482190 Er\n0.468620 0.744782 0.017810 Er\n0.085949 0.284464 0.740769 Si\n0.585949 0.715536 0.759231 Si\n0.914051 0.715536 0.259231 Si\n0.414051 0.284464 0.240769 Si\n0.244398 0.122107 0.109796 Si\n0.744398 0.877893 0.390204 Si\n0.755602 0.877893 0.890204 Si\n0.255602 0.122107 0.609796 Si\n0.036514 0.285864 0.208547 Si\n0.536514 0.714136 0.291453 Si\n0.963486 0.714136 0.791453 Si\n0.463486 0.285864 0.708547 Si\n0.025558 0.649990 0.363251 O\n0.525558 0.350010 0.136749 O\n0.974442 0.350010 0.636749 O\n0.474442 0.649990 0.863251 O\n0.050350 0.148098 0.893243 O\n0.550350 0.851902 0.606757 O\n0.949650 0.851902 0.106757 O\n0.449650 0.148098 0.393243 O\n0.143023 0.514799 0.696746 O\n0.643023 0.485201 0.803254 O\n0.856977 0.485201 0.303254 O\n0.356977 0.514799 0.196746 O\n0.321900 0.113504 0.231180 O\n0.821900 0.886496 0.268820 O\n0.678100 0.886496 0.768820 O\n0.178100 0.113504 0.731180 O\n0.319296 0.287658 0.981203 O\n0.819296 0.712342 0.518797 O\n0.680704 0.712342 0.018797 O\n0.180704 0.287658 0.481203 O\n0.226388 0.893862 0.120198 O\n0.726388 0.106138 0.379802 O\n0.773612 0.106138 0.879802 O\n0.273612 0.893862 0.620198 O\n0.107123 0.195311 0.122365 O\n0.607123 0.804689 0.377635 O\n0.892877 0.804689 0.877635 O\n0.392877 0.195311 0.622365 O\n0.394930 0.495543 0.691251 O\n0.894930 0.504457 0.808749 O\n0.605070 0.504457 0.308749 O\n0.105070 0.495543 0.191251 O\n0.021176 0.103168 0.362785 O\n0.521176 0.896832 0.137215 O\n0.978824 0.896832 0.637215 O\n0.478824 0.103168 0.862785 O\n0.409296 0.654990 0.371322 O\n0.909296 0.345010 0.128678 O\n0.590704 0.345010 0.628678 O\n0.090704 0.654990 0.871322 O\n0.214795 0.756646 0.440153 F\n0.714795 0.243354 0.059847 F\n0.785205 0.243354 0.559847 F\n0.285205 0.756646 0.940153 F\n",
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"formula_full": "Er12 Si12 O40 F4",
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{
"id": "mp-776753",
"created_at": "2022-09-04T14:45:33.066192Z",
"structure_string": "Li4 Cr1 Fe2 Ni3 P6 O24\n1.0\n8.342616 0.000000 0.000000\n3.710874 7.556172 0.000000\n3.722398 2.370278 7.173934\nLi Cr Fe Ni P O\n4 1 2 3 6 24\ndirect\n0.750746 0.144194 0.354594 Li\n0.267276 0.854262 0.645133 Li\n0.644199 0.266222 0.856336 Li\n0.856756 0.642858 0.269099 Li\n0.856716 0.852689 0.855612 Cr\n0.014260 0.002312 0.997555 Fe\n0.488344 0.500500 0.499177 Fe\n0.142204 0.147403 0.146230 Ni\n0.355536 0.352969 0.350243 Ni\n0.646979 0.647435 0.650456 Ni\n0.051952 0.747773 0.450334 P\n0.447646 0.050947 0.751491 P\n0.749051 0.449196 0.050831 P\n0.247053 0.544520 0.952276 P\n0.552062 0.952779 0.248726 P\n0.944646 0.246575 0.544072 P\n0.109603 0.305196 0.501007 O\n0.314786 0.517434 0.104848 O\n0.057158 0.907504 0.262471 O\n0.545201 0.101130 0.311631 O\n0.014962 0.812172 0.611920 O\n0.252022 0.597621 0.436780 O\n0.254984 0.075110 0.900117 O\n0.452373 0.244741 0.588725 O\n0.175690 0.394499 0.986585 O\n0.600986 0.432179 0.254192 O\n0.098098 0.749376 0.923537 O\n0.388972 0.002626 0.187250 O\n0.610793 0.010256 0.818604 O\n0.894939 0.251188 0.077793 O\n0.399683 0.567458 0.747748 O\n0.814778 0.609746 0.013600 O\n0.566425 0.750002 0.402405 O\n0.753696 0.920119 0.095962 O\n0.744025 0.402767 0.570199 O\n0.957625 0.180315 0.397579 O\n0.475310 0.898637 0.680585 O\n0.924405 0.095719 0.747218 O\n0.678313 0.475810 0.898954 O\n0.899743 0.672760 0.481126 O\n",
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"formula_full": "Li4 Cr1 Fe2 Ni3 P6 O24",
"formula_reduced": "Li4CrFe2Ni3(PO4)6",
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{
"id": "mp-755954",
"created_at": "2022-09-04T14:45:33.095425Z",
"structure_string": "Ba2 Sr4 I12\n1.0\n8.393095 0.000000 0.000000\n0.000000 7.713927 0.000000\n0.000000 6.628637 13.778021\nBa Sr I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.601327 0.669827 0.256078 Sr\n0.101327 0.330173 0.243922 Sr\n0.898673 0.669827 0.756078 Sr\n0.398673 0.330173 0.743922 Sr\n0.324876 0.697903 0.094778 I\n0.807253 0.568221 0.093738 I\n0.425815 0.058355 0.264174 I\n0.925815 0.941645 0.235826 I\n0.307253 0.431779 0.406262 I\n0.824876 0.302097 0.405222 I\n0.175124 0.697903 0.594778 I\n0.692747 0.568221 0.593738 I\n0.074185 0.058355 0.764174 I\n0.574185 0.941645 0.735826 I\n0.192747 0.431779 0.906262 I\n0.675124 0.302097 0.905222 I\n",
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"elements": [
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"formula_full": "Ba2 Sr4 I12",
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{
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"structure_string": "Mg1 Fe10 O16 F4\n1.0\n-4.828854 -0.089715 0.050495\n0.301412 9.036289 -9.191730\n-0.061462 -4.638968 -3.184082\nMg Fe O F\n1 10 16 4\ndirect\n0.652699 0.144433 0.035728 Mg\n0.540183 0.989575 0.456579 Fe\n0.461465 0.413092 0.344082 Fe\n0.341482 0.248322 0.789701 Fe\n0.506196 0.605234 0.713917 Fe\n0.551209 0.797710 0.080042 Fe\n0.913049 0.400171 0.843707 Fe\n0.017325 0.801685 0.592520 Fe\n0.077976 0.190641 0.345855 Fe\n0.975759 0.596460 0.237067 Fe\n0.080783 0.984761 0.974932 Fe\n0.725299 0.259382 0.827276 O\n0.855854 0.853145 0.893311 O\n0.820590 0.669315 0.535403 O\n0.839696 0.062930 0.252727 O\n0.772369 0.464134 0.160008 O\n0.660585 0.467836 0.655335 O\n0.683779 0.658154 0.028954 O\n0.733449 0.855031 0.379918 O\n0.239323 0.350118 0.048607 O\n0.337259 0.737142 0.792488 O\n0.335855 0.129592 0.533418 O\n0.369263 0.930990 0.144563 O\n0.285597 0.546938 0.427196 O\n0.241345 0.141673 0.019501 O\n0.234166 0.929396 0.646020 O\n0.183365 0.326442 0.562440 O\n0.758153 0.041008 0.760150 F\n0.709152 0.266038 0.306427 F\n0.165082 0.541614 0.914543 F\n0.209475 0.737668 0.280918 F\n",
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{
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{
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}