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{
"id": "mp-601242",
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"structure_string": "K16 V8 H32 C32 O72\n1.0\n6.980341 0.000000 0.000000\n0.000000 15.065263 0.000000\n0.000000 0.000000 20.713510\nK V H C O\n16 8 32 32 72\ndirect\n0.260451 0.470433 0.942990 K\n0.393977 0.603661 0.193357 K\n0.760451 0.029567 0.057010 K\n0.739549 0.529567 0.057010 K\n0.760451 0.470433 0.557010 K\n0.393977 0.896339 0.693357 K\n0.260451 0.029567 0.442990 K\n0.106023 0.396339 0.693357 K\n0.239549 0.970433 0.942990 K\n0.606023 0.396339 0.806643 K\n0.606023 0.103661 0.306643 K\n0.239549 0.529567 0.442990 K\n0.106023 0.103661 0.193357 K\n0.893977 0.603661 0.306643 K\n0.893977 0.896339 0.806643 K\n0.739549 0.970433 0.557010 K\n0.558784 0.698433 0.611753 V\n0.058784 0.801567 0.388247 V\n0.941216 0.198433 0.611753 V\n0.558784 0.801567 0.111753 V\n0.441216 0.198433 0.888247 V\n0.058784 0.698433 0.888247 V\n0.941216 0.301567 0.111753 V\n0.441216 0.301567 0.388247 V\n0.716119 0.591586 0.853046 H\n0.216119 0.591586 0.646954 H\n0.029992 0.224551 0.841005 H\n0.305491 0.235929 0.532077 H\n0.783881 0.091586 0.853046 H\n0.376687 0.107830 0.758532 H\n0.470008 0.724551 0.841005 H\n0.623313 0.892170 0.241468 H\n0.805491 0.264071 0.467923 H\n0.194509 0.764071 0.032077 H\n0.805491 0.235929 0.967923 H\n0.623313 0.607830 0.741468 H\n0.305491 0.264071 0.032077 H\n0.694509 0.764071 0.467923 H\n0.376687 0.392170 0.258532 H\n0.970008 0.724551 0.658995 H\n0.716119 0.908414 0.353046 H\n0.283881 0.408414 0.146954 H\n0.529992 0.224551 0.658995 H\n0.123313 0.892170 0.258532 H\n0.123313 0.607830 0.758532 H\n0.283881 0.091586 0.646954 H\n0.783881 0.408414 0.353046 H\n0.694509 0.735929 0.967923 H\n0.529992 0.275449 0.158995 H\n0.216119 0.908414 0.146954 H\n0.876687 0.107830 0.741468 H\n0.029992 0.275449 0.341005 H\n0.470008 0.775449 0.341005 H\n0.876687 0.392170 0.241468 H\n0.194509 0.735929 0.532077 H\n0.970008 0.775449 0.158995 H\n0.083630 0.293533 0.846171 C\n0.702762 0.211682 0.482292 C\n0.416370 0.706467 0.346171 C\n0.249015 0.436563 0.098814 C\n0.916370 0.706467 0.153829 C\n0.702762 0.288318 0.982292 C\n0.297238 0.788318 0.517708 C\n0.723346 0.926807 0.208605 C\n0.750985 0.936563 0.401186 C\n0.797238 0.711682 0.482292 C\n0.202762 0.288318 0.517708 C\n0.776654 0.426807 0.208605 C\n0.583630 0.206467 0.153829 C\n0.223346 0.573193 0.791395 C\n0.749015 0.063437 0.901186 C\n0.249015 0.063437 0.598814 C\n0.723346 0.573193 0.708605 C\n0.583630 0.293533 0.653829 C\n0.223346 0.926807 0.291395 C\n0.276654 0.426807 0.291395 C\n0.776654 0.073193 0.708605 C\n0.250985 0.936563 0.098814 C\n0.276654 0.073193 0.791395 C\n0.083630 0.206467 0.346171 C\n0.250985 0.563437 0.598814 C\n0.297238 0.711682 0.017708 C\n0.749015 0.436563 0.401186 C\n0.750985 0.563437 0.901186 C\n0.916370 0.793533 0.653829 C\n0.416370 0.793533 0.846171 C\n0.797238 0.788318 0.982292 C\n0.202762 0.211682 0.017708 C\n0.418371 0.714505 0.674671 O\n0.244278 0.699368 0.369610 O\n0.347192 0.498143 0.075917 O\n0.016777 0.858283 0.669438 O\n0.321184 0.509215 0.771664 O\n0.103239 0.099079 0.569556 O\n0.347192 0.001857 0.575917 O\n0.755648 0.837093 0.029481 O\n0.896761 0.599079 0.930444 O\n0.516777 0.858283 0.830562 O\n0.729865 0.896929 0.149963 O\n0.046777 0.205245 0.049849 O\n0.229865 0.603071 0.850037 O\n0.152808 0.501857 0.575917 O\n0.953223 0.794755 0.950151 O\n0.770135 0.396929 0.149963 O\n0.953223 0.705245 0.450151 O\n0.081629 0.285495 0.174671 O\n0.755722 0.199368 0.130390 O\n0.847192 0.498143 0.424083 O\n0.483223 0.141717 0.169438 O\n0.744352 0.337093 0.029481 O\n0.581629 0.214505 0.825329 O\n0.755648 0.662907 0.529481 O\n0.603239 0.099079 0.930444 O\n0.729865 0.603071 0.649963 O\n0.744278 0.800632 0.630390 O\n0.152808 0.998143 0.075917 O\n0.016777 0.641717 0.169438 O\n0.546777 0.205245 0.450151 O\n0.418371 0.785495 0.174671 O\n0.678816 0.009215 0.728336 O\n0.255722 0.199368 0.369610 O\n0.396761 0.900921 0.069556 O\n0.178816 0.490785 0.271664 O\n0.821184 0.509215 0.728336 O\n0.244278 0.800632 0.869610 O\n0.103239 0.400921 0.069556 O\n0.744278 0.699368 0.130390 O\n0.755722 0.300632 0.630390 O\n0.178816 0.009215 0.771664 O\n0.744352 0.162907 0.529481 O\n0.847192 0.001857 0.924083 O\n0.270135 0.103071 0.850037 O\n0.046777 0.294755 0.549849 O\n0.652808 0.998143 0.424083 O\n0.983223 0.358283 0.830562 O\n0.270135 0.396929 0.350037 O\n0.255648 0.837093 0.470519 O\n0.516777 0.641717 0.330562 O\n0.546777 0.294755 0.950151 O\n0.453223 0.794755 0.549849 O\n0.581629 0.285495 0.325329 O\n0.770135 0.103071 0.649963 O\n0.678816 0.490785 0.228336 O\n0.603239 0.400921 0.430444 O\n0.652808 0.501857 0.924083 O\n0.244352 0.337093 0.470519 O\n0.453223 0.705245 0.049849 O\n0.229865 0.896929 0.350037 O\n0.255722 0.300632 0.869610 O\n0.321184 0.990785 0.271664 O\n0.918371 0.785495 0.325329 O\n0.483223 0.358283 0.669438 O\n0.081629 0.214505 0.674671 O\n0.983223 0.141717 0.330562 O\n0.244352 0.162907 0.970519 O\n0.918371 0.714505 0.825329 O\n0.821184 0.990785 0.228336 O\n0.255648 0.662907 0.970519 O\n0.896761 0.900921 0.430444 O\n0.396761 0.599079 0.569556 O\n",
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"elements": [
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"C",
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"volume_molar": 8.19856746651767,
"formula_full": "K16 V8 H32 C32 O72",
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"updated_at": "2021-11-28T01:38:18.947000Z",
"spacegroup": 61
},
{
"id": "mp-1195417",
"created_at": "2022-09-04T14:47:45.383750Z",
"structure_string": "Cs16 Ge4 P16 Se48\n1.0\n7.994140 0.000000 0.000000\n0.000000 15.072072 0.000000\n0.000000 0.000000 25.334517\nCs Ge P Se\n16 4 16 48\ndirect\n0.728945 0.536689 0.941154 Cs\n0.271055 0.463311 0.441154 Cs\n0.728945 0.963311 0.441154 Cs\n0.271055 0.036689 0.941154 Cs\n0.769324 0.875364 0.834655 Cs\n0.230676 0.124636 0.334655 Cs\n0.769324 0.624636 0.334655 Cs\n0.230676 0.375364 0.834655 Cs\n0.784190 0.175807 0.711202 Cs\n0.215810 0.824193 0.211202 Cs\n0.784190 0.324193 0.211202 Cs\n0.215810 0.675807 0.711202 Cs\n0.817485 0.327798 0.563751 Cs\n0.182515 0.672202 0.063751 Cs\n0.817485 0.172202 0.063751 Cs\n0.182515 0.827798 0.563751 Cs\n0.671509 0.577134 0.633377 Ge\n0.328491 0.422866 0.133377 Ge\n0.671509 0.922866 0.133377 Ge\n0.328491 0.077134 0.633377 Ge\n0.726204 0.596471 0.776621 P\n0.273796 0.403529 0.276621 P\n0.726204 0.903529 0.276621 P\n0.273796 0.096471 0.776621 P\n0.226735 0.956088 0.743416 P\n0.773265 0.043912 0.243416 P\n0.226735 0.543912 0.243416 P\n0.773265 0.456088 0.743416 P\n0.830027 0.606862 0.500376 P\n0.169973 0.393138 0.000376 P\n0.830027 0.893138 0.000376 P\n0.169973 0.106862 0.500376 P\n0.615725 0.703448 0.520596 P\n0.384275 0.296552 0.020596 P\n0.615725 0.796552 0.020596 P\n0.384275 0.203448 0.520596 P\n0.489810 0.601830 0.817227 Se\n0.510190 0.398170 0.317227 Se\n0.489810 0.898170 0.317227 Se\n0.510190 0.101830 0.817227 Se\n0.945126 0.633336 0.821688 Se\n0.054874 0.366664 0.321688 Se\n0.945126 0.866664 0.321688 Se\n0.054874 0.133336 0.821688 Se\n0.725499 0.686196 0.700514 Se\n0.274501 0.313804 0.200514 Se\n0.725499 0.813804 0.200514 Se\n0.274501 0.186196 0.700514 Se\n0.286691 0.864022 0.805415 Se\n0.713309 0.135978 0.305415 Se\n0.286691 0.635978 0.305415 Se\n0.713309 0.364022 0.805415 Se\n0.986741 0.945853 0.704013 Se\n0.013259 0.054147 0.204013 Se\n0.986741 0.554147 0.204013 Se\n0.013259 0.445853 0.704013 Se\n0.433880 0.948827 0.678966 Se\n0.566120 0.051173 0.178966 Se\n0.433880 0.551173 0.178966 Se\n0.566120 0.448827 0.678966 Se\n0.929873 0.568644 0.584439 Se\n0.070127 0.431356 0.084439 Se\n0.929873 0.931356 0.084439 Se\n0.070127 0.068644 0.584439 Se\n0.741716 0.009876 0.959208 Se\n0.258284 0.990124 0.459208 Se\n0.741716 0.490124 0.459208 Se\n0.258284 0.509876 0.959208 Se\n0.974586 0.318046 0.962339 Se\n0.025414 0.681954 0.462339 Se\n0.974586 0.181954 0.462339 Se\n0.025414 0.818046 0.962339 Se\n0.451192 0.606528 0.571480 Se\n0.548808 0.393472 0.071480 Se\n0.451192 0.893472 0.071480 Se\n0.548808 0.106528 0.571480 Se\n0.483786 0.767601 0.948987 Se\n0.516214 0.232399 0.448987 Se\n0.483786 0.732399 0.448987 Se\n0.516214 0.267601 0.948987 Se\n0.701600 0.809784 0.571207 Se\n0.298400 0.190216 0.071207 Se\n0.701600 0.690216 0.071207 Se\n0.298400 0.309784 0.571207 Se\n",
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"volume": 3052.51171060094,
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"formula_full": "Cs16 Ge4 P16 Se48",
"formula_reduced": "Cs4Ge(PSe3)4",
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{
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"structure_string": "Li4 Mn3 Co1 Cu2 P6 O24\n1.0\n8.262549 0.009954 -0.262653\n4.089212 -7.999962 -0.109118\n4.299855 -2.652560 -7.273274\nLi Mn Co Cu P O\n4 3 1 2 6 24\ndirect\n0.252048 0.866723 0.647329 Li\n0.734191 0.152989 0.344084 Li\n0.701594 0.793062 0.157016 Li\n0.751677 0.342730 0.760502 Li\n0.064745 0.645445 0.644494 Mn\n0.440893 0.843294 0.860277 Mn\n0.955774 0.343807 0.348043 Mn\n0.544756 0.158016 0.143253 Co\n0.999730 0.016156 0.000061 Cu\n0.500347 0.489776 0.505215 Cu\n0.254845 0.250562 0.554160 P\n0.227394 0.951972 0.246617 P\n0.274861 0.541681 0.931522 P\n0.743614 0.460828 0.049376 P\n0.779617 0.033459 0.751359 P\n0.733863 0.754590 0.459106 P\n0.045806 0.100163 0.302537 O\n0.089827 0.499351 0.096736 O\n0.061872 0.326057 0.520799 O\n0.224739 0.080349 0.740547 O\n0.435101 0.191126 0.395469 O\n0.285965 0.394228 0.578628 O\n0.217550 0.931126 0.085807 O\n0.239634 0.766886 0.409227 O\n0.565068 0.612703 0.020392 O\n0.279292 0.584724 0.732320 O\n0.756286 0.277173 0.059040 O\n0.602164 0.974051 0.812239 O\n0.423665 0.984384 0.185930 O\n0.257934 0.729285 0.918314 O\n0.729666 0.424581 0.249533 O\n0.462788 0.394438 0.944176 O\n0.752429 0.224314 0.600821 O\n0.778949 0.058673 0.917544 O\n0.709869 0.609875 0.425752 O\n0.539420 0.827727 0.598493 O\n0.778761 0.909828 0.263511 O\n0.897150 0.675013 0.533346 O\n0.933935 0.505455 0.891892 O\n0.972183 0.896403 0.691534 O\n",
"nsites": 40,
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"formula_full": "Li4 Mn3 Co1 Cu2 P6 O24",
"formula_reduced": "Li4Mn3CoCu2(PO4)6",
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"spacegroup": 1
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{
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"structure_string": "Tl2 Au2 Cl8\n1.0\n2.969694 6.260440 0.000000\n-2.969694 6.260440 0.000000\n0.000000 2.009637 10.020998\nTl Au Cl\n2 2 8\ndirect\n0.227031 0.772969 0.750000 Tl\n0.772969 0.227031 0.250000 Tl\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.194188 0.272210 0.851901 Cl\n0.727790 0.805812 0.648099 Cl\n0.805812 0.727790 0.148099 Cl\n0.272210 0.194188 0.351901 Cl\n0.197375 0.678367 0.432093 Cl\n0.321633 0.802625 0.067907 Cl\n0.802625 0.321633 0.567907 Cl\n0.678367 0.197375 0.932093 Cl\n",
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"elements": [
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"volume": 372.6125945672607,
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"formula_full": "Tl2 Au2 Cl8",
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{
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"structure_string": "Tm2 Al1 Os1\n1.0\n0.000000 3.451688 3.451688\n3.451688 0.000000 3.451688\n3.451688 3.451688 0.000000\nTm Al Os\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Os\n",
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{
"id": "mp-1028213",
"created_at": "2022-09-04T14:47:45.368458Z",
"structure_string": "Y1 Mg14 Al1\n1.0\n6.459542 0.068183 0.000000\n-3.170723 5.491852 0.000000\n0.000000 0.000000 10.358470\nY Mg Al\n1 14 1\ndirect\n0.160689 0.830344 0.125000 Y\n0.164447 0.332223 0.625000 Mg\n0.166438 0.833218 0.625000 Mg\n0.660549 0.335238 0.125000 Mg\n0.666457 0.331648 0.625000 Mg\n0.660549 0.825309 0.125000 Mg\n0.666457 0.834808 0.625000 Mg\n0.334344 0.169853 0.376921 Mg\n0.334344 0.169853 0.873079 Mg\n0.334344 0.664493 0.376921 Mg\n0.334344 0.664493 0.873079 Mg\n0.837208 0.168604 0.367920 Mg\n0.837208 0.168604 0.882080 Mg\n0.831382 0.665692 0.380494 Mg\n0.831382 0.665692 0.869506 Mg\n0.179858 0.339929 0.125000 Al\n",
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