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{
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"results": [
{
"id": "mp-769078",
"created_at": "2022-09-04T14:46:24.543016Z",
"structure_string": "Na2 Li3 Ti3 Al1 P6 O24\n1.0\n7.633845 -4.362247 0.000000\n7.633845 4.362247 0.000000\n5.141104 0.000000 7.132590\nNa Li Ti Al P O\n2 3 3 1 6 24\ndirect\n0.004651 0.004651 0.004651 Na\n0.496293 0.496293 0.496293 Na\n0.656065 0.241166 0.847677 Li\n0.241166 0.847677 0.656065 Li\n0.847677 0.656065 0.241166 Li\n0.649283 0.649283 0.649283 Ti\n0.142863 0.142863 0.142863 Ti\n0.358083 0.358083 0.358083 Ti\n0.849782 0.849782 0.849782 Al\n0.241266 0.542010 0.964933 P\n0.964933 0.241266 0.542010 P\n0.542010 0.964933 0.241266 P\n0.461554 0.043258 0.750166 P\n0.043258 0.750166 0.461554 P\n0.750166 0.461554 0.043258 P\n0.069844 0.727595 0.936264 O\n0.407719 0.572549 0.775838 O\n0.210702 0.371807 0.993938 O\n0.133012 0.273907 0.516299 O\n0.936264 0.069844 0.727595 O\n0.775838 0.407719 0.572549 O\n0.516299 0.133012 0.273907 O\n0.572549 0.775838 0.407719 O\n0.630433 0.005032 0.793650 O\n0.278616 0.063994 0.918604 O\n0.273907 0.516299 0.133012 O\n0.005032 0.793650 0.630433 O\n0.993938 0.210702 0.371807 O\n0.706150 0.482982 0.881209 O\n0.727595 0.936264 0.069844 O\n0.371807 0.993938 0.210702 O\n0.445059 0.225037 0.580724 O\n0.482982 0.881209 0.706150 O\n0.225037 0.580724 0.445059 O\n0.063994 0.918604 0.278616 O\n0.881209 0.706150 0.482982 O\n0.793650 0.630433 0.005032 O\n0.580724 0.445059 0.225037 O\n0.918604 0.278616 0.063994 O\n",
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"volume_molar": 7.335287523223048,
"formula_full": "Na2 Li3 Ti3 Al1 P6 O24",
"formula_reduced": "Na2Li3Ti3Al(PO4)6",
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"updated_at": "2021-11-28T01:37:35.494000Z",
"spacegroup": 146
},
{
"id": "mp-541423",
"created_at": "2022-09-04T14:46:23.899523Z",
"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",
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"N",
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"F"
],
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"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,
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"updated_at": "2021-11-28T01:37:31.622000Z",
"spacegroup": 33
},
{
"id": "mp-1235261",
"created_at": "2022-09-04T14:46:23.983832Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.711017 0.073678 -0.019469\n0.074760 6.073223 -0.119110\n-0.028675 -0.184967 8.213823\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.098133 0.215693 0.616159 Li\n0.528536 0.435581 0.739722 La\n0.015420 0.057192 0.246423 La\n0.002310 0.568910 0.483009 Co\n0.487150 0.985203 0.001347 Co\n0.999424 0.480409 0.002931 Sb\n0.510586 0.988139 0.490596 Sb\n0.492735 0.522596 0.249180 Pb\n0.965830 0.904372 0.794245 Pb\n0.608986 0.958332 0.255366 O\n0.099991 0.499715 0.723408 O\n0.402767 0.048043 0.722874 O\n0.927640 0.466327 0.249897 O\n0.217560 0.815786 0.431968 O\n0.691848 0.695705 0.941208 O\n0.781987 0.188674 0.535779 O\n0.275311 0.262765 0.043132 O\n0.306395 0.260957 0.441082 O\n0.772741 0.212967 0.961703 O\n0.679637 0.701651 0.543437 O\n0.182631 0.793484 0.034867 O\n",
"nsites": 21,
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"elements": [
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],
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"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
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},
{
"id": "mp-1223512",
"created_at": "2022-09-04T14:46:27.923008Z",
"structure_string": "K1 Mg3 Al1 Si3 O10 F2\n1.0\n5.364575 0.000000 0.000000\n-2.679138 -4.647021 0.000000\n-1.787886 0.044483 -10.212899\nK Mg Al Si O F\n1 3 1 3 10 2\ndirect\n0.489568 0.000869 0.968002 K\n0.331856 0.658919 0.505582 Mg\n0.673566 0.337196 0.504835 Mg\n0.995858 0.000544 0.504865 Mg\n0.091229 0.333506 0.773395 Al\n0.759179 0.666442 0.777517 Si\n0.910649 0.668874 0.230357 Si\n0.246635 0.335110 0.230418 Si\n0.998627 0.988615 0.833679 O\n0.046431 0.001438 0.172045 O\n0.032691 0.333054 0.600562 O\n0.703752 0.665646 0.612884 O\n0.959505 0.669243 0.389387 O\n0.302212 0.334562 0.389424 O\n0.879715 0.447765 0.834154 O\n0.457706 0.566048 0.833794 O\n0.072081 0.513814 0.174376 O\n0.558228 0.488409 0.170632 O\n0.363829 0.000838 0.593110 F\n0.626684 0.989107 0.400982 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.7474001624898956,
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"formula_full": "K1 Mg3 Al1 Si3 O10 F2",
"formula_reduced": "KMg3AlSi3(O5F)2",
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{
"id": "mp-1198862",
"created_at": "2022-09-04T14:46:23.546026Z",
"structure_string": "Zn2 H20 C4 S6 N12 O8\n1.0\n6.612487 0.000000 0.000000\n-1.315977 7.187070 0.000000\n-0.770572 -0.488736 12.448316\nZn H C S N O\n2 20 4 6 12 8\ndirect\n0.157698 0.291227 0.725617 Zn\n0.842302 0.708773 0.274383 Zn\n0.404980 0.098042 0.852072 H\n0.595020 0.901958 0.147928 H\n0.504549 0.326075 0.853360 H\n0.495451 0.673925 0.146640 H\n0.384172 0.242805 0.024566 H\n0.615828 0.757195 0.975434 H\n0.131711 0.302367 0.127246 H\n0.868289 0.697633 0.872754 H\n0.871547 0.260306 0.076277 H\n0.128453 0.739694 0.923723 H\n0.404571 0.085425 0.625383 H\n0.595429 0.914575 0.374617 H\n0.517485 0.309976 0.633857 H\n0.482515 0.690024 0.366143 H\n0.412171 0.220671 0.447665 H\n0.587829 0.779329 0.552335 H\n0.188078 0.291621 0.321447 H\n0.811922 0.708379 0.678553 H\n0.934910 0.301835 0.348576 H\n0.065090 0.698165 0.651424 H\n0.085012 0.249546 0.964845 C\n0.914988 0.750454 0.035155 C\n0.118739 0.254463 0.478083 C\n0.881261 0.745537 0.521917 C\n0.912041 0.215353 0.855464 S\n0.087959 0.784647 0.144536 S\n0.933833 0.249061 0.568108 S\n0.066167 0.750939 0.431892 S\n0.444999 0.710475 0.765983 S\n0.555001 0.289525 0.234017 S\n0.370804 0.230235 0.857213 N\n0.629196 0.769765 0.142787 N\n0.290034 0.257866 0.956782 N\n0.709966 0.742134 0.043218 N\n0.381402 0.219890 0.614693 N\n0.618598 0.780110 0.385307 N\n0.317763 0.245691 0.507473 N\n0.682237 0.754309 0.492527 N\n0.024160 0.268613 0.063708 N\n0.975840 0.731387 0.936292 N\n0.072475 0.265972 0.373524 N\n0.927525 0.734028 0.626476 N\n0.245575 0.576838 0.736549 O\n0.754425 0.423162 0.263451 O\n0.477468 0.847726 0.680259 O\n0.522532 0.152274 0.319741 O\n0.426126 0.804791 0.871672 O\n0.573874 0.195209 0.128328 O\n0.617885 0.603482 0.774373 O\n0.382115 0.396518 0.225627 O\n",
"nsites": 52,
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"elements": [
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"C",
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"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.9296793098872127,
"density_atomic": 0.0878974008968412,
"volume": 591.5988353401783,
"volume_molar": 6.8513297305204155,
"formula_full": "Zn2 H20 C4 S6 N12 O8",
"formula_reduced": "ZnH10C2S3(N3O2)2",
"formula_anonymous": "AB2C3D4E6F10",
"energy": -305.59454709,
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"spacegroup": 2
},
{
"id": "mp-556725",
"created_at": "2022-09-04T14:46:21.853738Z",
"structure_string": "Cu2 H16 C4 Br6 N2 O2\n1.0\n6.495136 0.000000 0.000000\n1.903919 8.208713 0.000000\n1.577471 3.014771 8.303984\nCu H C Br N O\n2 16 4 6 2 2\ndirect\n0.260885 0.067549 0.392045 Cu\n0.739115 0.932451 0.607955 Cu\n0.852754 0.198056 0.059539 H\n0.354774 0.629292 0.724350 H\n0.691313 0.534818 0.602969 H\n0.873848 0.467521 0.848135 H\n0.126152 0.532479 0.151865 H\n0.456276 0.635946 0.290011 H\n0.543724 0.364054 0.709989 H\n0.308687 0.465182 0.397031 H\n0.922941 0.293212 0.771262 H\n0.077059 0.706788 0.228738 H\n0.666811 0.155039 0.979566 H\n0.609103 0.321681 0.051994 H\n0.333189 0.844961 0.020434 H\n0.147246 0.801944 0.940461 H\n0.645226 0.370708 0.275650 H\n0.390897 0.678319 0.948006 H\n0.622304 0.460848 0.723090 C\n0.198935 0.627803 0.171496 C\n0.377696 0.539152 0.276910 C\n0.801065 0.372197 0.828504 C\n0.625967 0.909714 0.366561 Br\n0.919314 0.244944 0.437206 Br\n0.080686 0.755056 0.562794 Br\n0.374033 0.090286 0.633439 Br\n0.781545 0.885706 0.886966 Br\n0.218455 0.114294 0.113034 Br\n0.274759 0.745234 0.009976 N\n0.725241 0.254766 0.990024 N\n0.527729 0.426060 0.206561 O\n0.472271 0.573940 0.793439 O\n",
"nsites": 32,
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"elements": [
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"Br",
"N",
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],
"chemical_system": "Br-C-Cu-H-N-O",
"density": 2.7405467523526146,
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"volume": 442.7410845176971,
"volume_molar": 8.332028535001964,
"formula_full": "Cu2 H16 C4 Br6 N2 O2",
"formula_reduced": "CuH8C2Br3NO",
"formula_anonymous": "ABCD2E3F8",
"energy": -154.31030205000002,
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"updated_at": "2021-11-28T01:37:27.859000Z",
"spacegroup": 2
},
{
"id": "mp-1236326",
"created_at": "2022-09-04T14:46:27.921829Z",
"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n-0.001711 -6.018064 -0.008218\n4.587034 -3.010749 -2.457079\n4.490147 -2.999878 5.680836\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.953626 0.611547 0.483615 Ba\n0.131335 0.050400 0.682372 Li\n0.582828 0.081469 0.750534 V\n0.410408 0.932811 0.246716 V\n0.992843 0.003822 0.009598 Ni\n0.994320 0.497242 0.996180 Ni\n0.511417 0.497033 0.996169 Ni\n0.297541 0.676540 0.728989 H\n0.731547 0.252009 0.285780 H\n0.214184 0.214806 0.815885 O\n0.752992 0.215039 0.816524 O\n0.762915 0.794996 0.170846 O\n0.271491 0.795200 0.170509 O\n0.720218 0.724191 0.833035 O\n0.276917 0.271979 0.174168 O\n0.331427 0.849578 0.488324 O\n0.689430 0.122363 0.502128 O\n0.221772 0.691953 0.862760 O\n0.777791 0.300356 0.144198 O\n",
"nsites": 19,
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"elements": [
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},
{
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]
}