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{
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"results": [
{
"id": "mp-680498",
"created_at": "2022-09-04T14:41:26.251216Z",
"structure_string": "Rb16 Ta16 P16 S96\n1.0\n18.030596 0.000000 0.000000\n0.000000 14.458827 0.000000\n0.000000 4.639172 15.471773\nRb Ta P S\n16 16 16 96\ndirect\n0.374190 0.053121 0.488903 Rb\n0.625810 0.946879 0.511097 Rb\n0.932401 0.851870 0.455423 Rb\n0.432401 0.648130 0.044577 Rb\n0.484582 0.489006 0.371212 Rb\n0.327576 0.144304 0.022782 Rb\n0.672424 0.855696 0.977218 Rb\n0.984582 0.010994 0.128788 Rb\n0.015418 0.989006 0.871212 Rb\n0.827576 0.355696 0.477218 Rb\n0.874190 0.446879 0.011097 Rb\n0.567599 0.351870 0.955423 Rb\n0.067599 0.148130 0.544577 Rb\n0.515418 0.510994 0.628788 Rb\n0.172424 0.644304 0.522782 Rb\n0.125810 0.553121 0.988903 Rb\n0.387859 0.751830 0.753766 Ta\n0.887859 0.748170 0.746234 Ta\n0.287027 0.292563 0.730632 Ta\n0.877846 0.672299 0.164465 Ta\n0.122154 0.327701 0.835535 Ta\n0.612141 0.248170 0.246234 Ta\n0.723107 0.637166 0.694809 Ta\n0.776893 0.137166 0.194809 Ta\n0.712973 0.707437 0.269368 Ta\n0.276893 0.362834 0.305191 Ta\n0.377846 0.827701 0.335535 Ta\n0.787027 0.207437 0.769368 Ta\n0.112141 0.251830 0.253766 Ta\n0.622154 0.172299 0.664465 Ta\n0.223107 0.862834 0.805191 Ta\n0.212973 0.792563 0.230632 Ta\n0.558662 0.692549 0.832313 P\n0.941338 0.192549 0.332313 P\n0.212421 0.840053 0.015352 P\n0.441338 0.307451 0.167687 P\n0.058662 0.807451 0.667687 P\n0.610370 0.251198 0.451383 P\n0.287579 0.340053 0.515352 P\n0.110370 0.248802 0.048617 P\n0.389630 0.748802 0.548617 P\n0.712421 0.659947 0.484648 P\n0.955175 0.286056 0.697823 P\n0.455175 0.213944 0.802177 P\n0.044825 0.713944 0.302177 P\n0.787579 0.159947 0.984648 P\n0.889630 0.751198 0.951383 P\n0.544825 0.786056 0.197823 P\n0.200034 0.188588 0.355894 S\n0.286205 0.862692 0.666778 S\n0.957444 0.554715 0.171017 S\n0.550629 0.280242 0.738663 S\n0.211337 0.411632 0.424936 S\n0.346578 0.646631 0.653881 S\n0.440986 0.696415 0.458184 S\n0.136278 0.742085 0.762498 S\n0.265053 0.936837 0.274453 S\n0.653422 0.353369 0.346119 S\n0.256470 0.723695 0.108011 S\n0.332457 0.424046 0.584963 S\n0.478391 0.613537 0.788545 S\n0.716461 0.314393 0.670177 S\n0.891522 0.168830 0.683768 S\n0.457444 0.945285 0.328983 S\n0.234947 0.436837 0.774453 S\n0.543027 0.171594 0.395082 S\n0.299966 0.688588 0.855894 S\n0.360336 0.295290 0.435293 S\n0.043027 0.328406 0.104918 S\n0.139664 0.795290 0.935293 S\n0.713795 0.137308 0.333222 S\n0.307940 0.831959 0.470700 S\n0.449371 0.719758 0.261337 S\n0.059014 0.196415 0.958184 S\n0.101926 0.875056 0.553412 S\n0.542556 0.054715 0.671017 S\n0.989178 0.690559 0.668839 S\n0.116504 0.676720 0.216332 S\n0.161385 0.995066 0.738448 S\n0.456973 0.828406 0.604918 S\n0.979162 0.384964 0.588462 S\n0.192060 0.331959 0.970700 S\n0.213795 0.362692 0.166778 S\n0.108478 0.831170 0.316232 S\n0.021609 0.113537 0.288545 S\n0.765053 0.563163 0.225547 S\n0.711337 0.088368 0.075064 S\n0.799966 0.811412 0.644106 S\n0.807940 0.668041 0.029300 S\n0.661385 0.504934 0.761552 S\n0.667543 0.575954 0.415037 S\n0.601926 0.624944 0.946588 S\n0.846578 0.853369 0.846119 S\n0.216461 0.185607 0.829823 S\n0.288663 0.911632 0.924936 S\n0.863722 0.257915 0.237502 S\n0.153422 0.146631 0.153881 S\n0.860336 0.204710 0.064707 S\n0.489178 0.809441 0.831161 S\n0.398074 0.375056 0.053412 S\n0.510822 0.190559 0.168839 S\n0.956973 0.671594 0.895082 S\n0.559014 0.303585 0.541816 S\n0.692060 0.168041 0.529300 S\n0.020838 0.615036 0.411538 S\n0.700034 0.311412 0.144106 S\n0.940986 0.803585 0.041816 S\n0.167543 0.924046 0.084963 S\n0.786205 0.637308 0.833222 S\n0.850143 0.574543 0.759045 S\n0.898074 0.124944 0.446588 S\n0.838615 0.004934 0.261552 S\n0.756470 0.776305 0.391989 S\n0.383496 0.176720 0.716332 S\n0.010822 0.309441 0.331161 S\n0.830088 0.600435 0.315348 S\n0.521609 0.386463 0.211455 S\n0.350143 0.925457 0.740955 S\n0.734947 0.063163 0.725547 S\n0.608478 0.668830 0.183768 S\n0.669912 0.100435 0.815348 S\n0.616504 0.823280 0.283668 S\n0.649857 0.074543 0.259045 S\n0.330088 0.899565 0.184652 S\n0.949371 0.780242 0.238663 S\n0.050629 0.219758 0.761337 S\n0.338615 0.495066 0.238448 S\n0.283539 0.685607 0.329823 S\n0.788663 0.588368 0.575064 S\n0.169912 0.399565 0.684652 S\n0.363722 0.242085 0.262498 S\n0.639664 0.704710 0.564707 S\n0.978391 0.886463 0.711455 S\n0.149857 0.425457 0.240955 S\n0.479162 0.115036 0.911538 S\n0.883496 0.323280 0.783668 S\n0.832457 0.075954 0.915037 S\n0.520838 0.884964 0.088462 S\n0.243530 0.223695 0.608011 S\n0.743530 0.276305 0.891989 S\n0.391522 0.331170 0.816232 S\n0.783539 0.814393 0.170177 S\n0.636278 0.757915 0.737502 S\n0.042556 0.445285 0.828983 S\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"P",
"S"
],
"chemical_system": "P-Rb-S-Ta",
"density": 3.2261637229286153,
"density_atomic": 0.035700908113853055,
"volume": 4033.5108434993435,
"volume_molar": 16.868312539263457,
"formula_full": "Rb16 Ta16 P16 S96",
"formula_reduced": "RbTaPS6",
"formula_anonymous": "ABCD6",
"energy": -845.8490972499999,
"energy_per_atom": -5.873952064236111,
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"updated_at": "2021-11-28T01:35:23.062000Z",
"spacegroup": 14
},
{
"id": "mp-1182197",
"created_at": "2022-09-04T14:45:55.237054Z",
"structure_string": "Nd4 Mn4 O12\n1.0\n14.392943 0.000000 0.000000\n0.000000 14.078227 0.000000\n0.000000 0.736223 19.895749\nNd Mn O\n4 4 12\ndirect\n0.517957 0.444517 0.746592 Nd\n0.482043 0.555483 0.253408 Nd\n0.017957 0.055483 0.253408 Nd\n0.982043 0.944517 0.746592 Nd\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.038933 0.173863 0.210243 O\n0.725110 0.299288 0.044134 O\n0.461067 0.673863 0.210243 O\n0.356848 0.254213 0.517090 O\n0.961067 0.826137 0.789757 O\n0.143152 0.754213 0.517090 O\n0.774890 0.799288 0.044134 O\n0.274890 0.700712 0.955866 O\n0.643152 0.745787 0.482910 O\n0.538933 0.326137 0.789757 O\n0.225110 0.200712 0.955866 O\n0.856848 0.245787 0.482910 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mn-Nd-O",
"density": 0.40725035426490375,
"density_atomic": 0.004961033198513596,
"volume": 4031.418295284199,
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"formula_full": "Nd4 Mn4 O12",
"formula_reduced": "NdMnO3",
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"updated_at": "2021-11-28T01:37:13.663000Z",
"spacegroup": 14
},
{
"id": "mp-1245048",
"created_at": "2022-09-04T14:48:28.889527Z",
"structure_string": "Sb50 N50\n1.0\n16.121820 0.119342 0.276700\n0.121320 15.302148 -0.126182\n0.285642 -0.109667 16.337260\nSb N\n50 50\ndirect\n0.997261 0.854983 0.602163 Sb\n0.598361 0.353970 0.516192 Sb\n0.566968 0.154242 0.401827 Sb\n0.304007 0.363416 0.279478 Sb\n0.949128 0.003601 0.494240 Sb\n0.210570 0.842574 0.599109 Sb\n0.379862 0.742251 0.515866 Sb\n0.561373 0.236586 0.684384 Sb\n0.236489 0.263095 0.149164 Sb\n0.867748 0.441629 0.303911 Sb\n0.491214 0.284364 0.992061 Sb\n0.037461 0.382744 0.298979 Sb\n0.576080 0.474765 0.060714 Sb\n0.817700 0.700745 0.711868 Sb\n0.503505 0.618046 0.749248 Sb\n0.857033 0.781327 0.520404 Sb\n0.536694 0.532137 0.270575 Sb\n0.166203 0.570013 0.501061 Sb\n0.220316 0.657894 0.652138 Sb\n0.390579 0.537374 0.636936 Sb\n0.592608 0.673090 0.601242 Sb\n0.207129 0.554551 0.308792 Sb\n0.189927 0.217749 0.430390 Sb\n0.258199 0.732250 0.267603 Sb\n0.770298 0.212703 0.427809 Sb\n0.774217 0.039713 0.524676 Sb\n0.682814 0.465952 0.697745 Sb\n0.660710 0.792261 0.724322 Sb\n0.714840 0.156002 0.258094 Sb\n0.092929 0.083925 0.277910 Sb\n0.799099 0.889236 0.662676 Sb\n0.475943 0.375124 0.369156 Sb\n0.825981 0.930207 0.394300 Sb\n0.210114 0.080693 0.153683 Sb\n0.595683 0.301995 0.206175 Sb\n0.654866 0.591945 0.885503 Sb\n0.496802 0.553359 0.484104 Sb\n0.152338 0.753895 0.430739 Sb\n0.984935 0.525422 0.525439 Sb\n0.423444 0.211494 0.523291 Sb\n0.441500 0.531208 0.937907 Sb\n0.392726 0.596186 0.109735 Sb\n0.403699 0.189790 0.121789 Sb\n0.495031 0.365968 0.793248 Sb\n0.995308 0.560519 0.350665 Sb\n0.835435 0.402482 0.478846 Sb\n0.375771 0.610755 0.323435 Sb\n0.752544 0.590855 0.515840 Sb\n0.331801 0.372087 0.486898 Sb\n0.016657 0.277723 0.443176 Sb\n0.987462 0.672336 0.147141 N\n0.798216 0.731692 0.235129 N\n0.496645 0.533151 0.149857 N\n0.257042 0.327964 0.392696 N\n0.618744 0.833403 0.456323 N\n0.095116 0.584710 0.970101 N\n0.864237 0.959108 0.886939 N\n0.446804 0.913210 0.189699 N\n0.942111 0.676571 0.097418 N\n0.180341 0.254242 0.738852 N\n0.265852 0.774076 0.898226 N\n0.519749 0.723459 0.136523 N\n0.207541 0.375865 0.963324 N\n0.776554 0.668322 0.259998 N\n0.106990 0.196654 0.341255 N\n0.263053 0.837720 0.866226 N\n0.598923 0.885192 0.501993 N\n0.963744 0.243059 0.703658 N\n0.829358 0.664211 0.589787 N\n0.001082 0.149107 0.002236 N\n0.645716 0.238600 0.461846 N\n0.783216 0.358357 0.858147 N\n0.753834 0.419346 0.891380 N\n0.831619 0.910249 0.925728 N\n0.957983 0.391800 0.515164 N\n0.619181 0.029822 0.796339 N\n0.347839 0.668430 0.621559 N\n0.590056 0.192599 0.280642 N\n0.433766 0.959962 0.139962 N\n0.944350 0.178437 0.727506 N\n0.450925 0.722595 0.107623 N\n0.658697 0.552676 0.600146 N\n0.539391 0.854582 0.983772 N\n0.253496 0.429483 0.962580 N\n0.082495 0.536657 0.019300 N\n0.584800 0.726542 0.164407 N\n0.105572 0.834137 0.532112 N\n0.263569 0.788870 0.488948 N\n0.499962 0.863850 0.929878 N\n0.618514 0.051565 0.861720 N\n0.476126 0.418976 0.001871 N\n0.504489 0.294809 0.583712 N\n0.396967 0.629424 0.445482 N\n0.559579 0.570586 0.970090 N\n0.603633 0.535138 0.781668 N\n0.512438 0.270632 0.117433 N\n0.035264 0.146953 0.941841 N\n0.605664 0.358176 0.726680 N\n0.234280 0.287518 0.765575 N\n0.723943 0.481359 0.930684 N\n",
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"elements": [
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"formula_full": "Sb50 N50",
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"spacegroup": 1
},
{
"id": "mp-1245252",
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"structure_string": "Sb50 N50\n1.0\n16.072685 0.407545 0.416191\n0.405103 15.750269 0.086095\n0.418198 0.092300 15.932082\nSb N\n50 50\ndirect\n0.517153 0.222683 0.704309 Sb\n0.485154 0.459371 0.464181 Sb\n0.570591 0.549850 0.276623 Sb\n0.628389 0.742524 0.421199 Sb\n0.304126 0.027629 0.350328 Sb\n0.881620 0.283040 0.313385 Sb\n0.165245 0.894897 0.713531 Sb\n0.837345 0.080875 0.450786 Sb\n0.686286 0.151784 0.365492 Sb\n0.189440 0.279997 0.602275 Sb\n0.395125 0.422600 0.292406 Sb\n0.536228 0.738653 0.272183 Sb\n0.529225 0.351672 0.137311 Sb\n0.616268 0.955670 0.375520 Sb\n0.250869 0.768385 0.601922 Sb\n0.354393 0.297697 0.827407 Sb\n0.843580 0.521746 0.490985 Sb\n0.673773 0.147568 0.633262 Sb\n0.317897 0.164817 0.662685 Sb\n0.225193 0.953014 0.517320 Sb\n0.976317 0.804772 0.352614 Sb\n0.206602 0.502140 0.531198 Sb\n0.308811 0.178038 0.212617 Sb\n0.110483 0.143362 0.431866 Sb\n0.736642 0.261203 0.222446 Sb\n0.080462 0.761138 0.489599 Sb\n0.664856 0.526037 0.070449 Sb\n0.737902 0.311362 0.603488 Sb\n0.721534 0.358918 0.376105 Sb\n0.737656 0.941246 0.493608 Sb\n0.087588 0.071002 0.200352 Sb\n0.067650 0.586490 0.439064 Sb\n0.934762 0.988079 0.320721 Sb\n0.307732 0.260804 0.418896 Sb\n0.256883 0.621674 0.405069 Sb\n0.592767 0.403568 0.678581 Sb\n0.656744 0.565329 0.470684 Sb\n0.376933 0.388823 0.657152 Sb\n0.448908 0.722374 0.433285 Sb\n0.494444 0.295666 0.389188 Sb\n0.565715 0.345468 0.912202 Sb\n0.726505 0.347705 0.018580 Sb\n0.499519 0.515036 0.030786 Sb\n0.724818 0.260576 0.783777 Sb\n0.769944 0.526374 0.327162 Sb\n0.141877 0.232920 0.267359 Sb\n0.902703 0.737970 0.511789 Sb\n0.438127 0.893210 0.511376 Sb\n0.332652 0.940242 0.699249 Sb\n0.218889 0.455422 0.354146 Sb\n0.914760 0.475186 0.710232 N\n0.079937 0.401667 0.075374 N\n0.606175 0.306138 0.041572 N\n0.559090 0.485739 0.150984 N\n0.373025 0.880005 0.983813 N\n0.986667 0.586219 0.889995 N\n0.928697 0.878886 0.034292 N\n0.124259 0.699153 0.126648 N\n0.925389 0.415157 0.746660 N\n0.705930 0.994890 0.074675 N\n0.765856 0.524040 0.845659 N\n0.161890 0.618231 0.708919 N\n0.676008 0.616723 0.683418 N\n0.015757 0.405595 0.051850 N\n0.198551 0.046459 0.429172 N\n0.780909 0.554455 0.905279 N\n0.320408 0.925924 0.970023 N\n0.824899 0.989949 0.757717 N\n0.634133 0.058852 0.304754 N\n0.309934 0.581192 0.146295 N\n0.045879 0.053430 0.319208 N\n0.907146 0.398424 0.240231 N\n0.966133 0.441643 0.252601 N\n0.891237 0.851424 0.087786 N\n0.320327 0.290688 0.600744 N\n0.692163 0.834357 0.828011 N\n0.304036 0.197273 0.784264 N\n0.334215 0.156877 0.337541 N\n0.103439 0.672167 0.188772 N\n0.883241 0.005149 0.721085 N\n0.142228 0.547585 0.710816 N\n0.344301 0.973247 0.466395 N\n0.918043 0.236283 0.972110 N\n0.742737 0.629273 0.690990 N\n0.012386 0.614926 0.946073 N\n0.179500 0.691969 0.708976 N\n0.498542 0.334083 0.631260 N\n0.359539 0.843178 0.610015 N\n0.939532 0.195755 0.025342 N\n0.713179 0.767200 0.840787 N\n0.461528 0.519798 0.346860 N\n0.200251 0.225308 0.486466 N\n0.929981 0.609512 0.490447 N\n0.595069 0.302793 0.773327 N\n0.691706 0.348562 0.893932 N\n0.203341 0.106270 0.237942 N\n0.314213 0.643481 0.177843 N\n0.224383 0.995591 0.643487 N\n0.740368 0.052484 0.056869 N\n0.019979 0.486976 0.259738 N\n",
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{
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H\n0.662681 0.105724 0.045099 H\n0.337319 0.394276 0.545099 H\n0.162681 0.894276 0.454901 H\n0.130432 0.329325 0.965458 H\n0.369568 0.829325 0.034542 H\n0.630432 0.670675 0.534542 H\n0.869568 0.170675 0.465458 H\n0.869568 0.670675 0.034542 H\n0.630432 0.170675 0.965458 H\n0.369568 0.329325 0.465458 H\n0.130432 0.829325 0.534542 H\n0.216306 0.404337 0.954823 H\n0.283694 0.904337 0.045177 H\n0.716306 0.595663 0.545177 H\n0.783694 0.095663 0.454823 H\n0.783694 0.595663 0.045177 H\n0.716306 0.095663 0.954823 H\n0.283694 0.404337 0.454823 H\n0.216306 0.904337 0.545177 H\n0.127590 0.218981 0.040811 H\n0.372410 0.718981 0.959189 H\n0.627590 0.781019 0.459189 H\n0.872410 0.281019 0.540811 H\n0.872410 0.781019 0.959189 H\n0.627590 0.281019 0.040811 H\n0.372410 0.218981 0.540811 H\n0.127590 0.718981 0.459189 H\n0.074744 0.121360 0.018198 H\n0.425256 0.621360 0.981802 H\n0.574744 0.878640 0.481802 H\n0.925256 0.378640 0.518198 H\n0.925256 0.878640 0.981802 H\n0.574744 0.378640 0.018198 H\n0.425256 0.121360 0.518198 H\n0.074744 0.621360 0.481802 H\n0.123935 0.125041 0.157452 H\n0.376065 0.625041 0.842548 H\n0.623935 0.874959 0.342548 H\n0.876065 0.374959 0.657452 H\n0.876065 0.874959 0.842548 H\n0.623935 0.374959 0.157452 H\n0.376065 0.125041 0.657452 H\n0.123935 0.625041 0.342548 H\n0.058325 0.217796 0.175661 H\n0.441675 0.717796 0.824339 H\n0.558325 0.782204 0.324339 H\n0.941675 0.282204 0.675661 H\n0.941675 0.782204 0.824339 H\n0.558325 0.282204 0.175661 H\n0.441675 0.217796 0.675661 H\n0.058325 0.717796 0.324339 H\n0.006528 0.118086 0.155271 H\n0.493472 0.618086 0.844729 H\n0.506528 0.881914 0.344729 H\n0.993472 0.381914 0.655271 H\n0.993472 0.881914 0.844729 H\n0.506528 0.381914 0.155271 H\n0.493472 0.118086 0.655271 H\n0.006528 0.618086 0.344729 H\n0.866104 0.224829 0.987418 H\n0.633896 0.724829 0.012582 H\n0.366104 0.775171 0.512582 H\n0.133896 0.275171 0.487418 H\n0.133896 0.775171 0.012582 H\n0.366104 0.275171 0.987418 H\n0.633896 0.224829 0.487418 H\n0.866104 0.724829 0.512582 H\n0.894445 0.141902 0.053675 H\n0.605555 0.641902 0.946325 H\n0.394445 0.858098 0.446325 H\n0.105555 0.358098 0.553675 H\n0.105555 0.858098 0.946325 H\n0.394445 0.358098 0.053675 H\n0.605555 0.141902 0.553675 H\n0.894445 0.641902 0.446325 H\n0.871988 0.087142 0.917281 H\n0.628012 0.587142 0.082719 H\n0.371988 0.912858 0.582719 H\n0.128012 0.412858 0.417281 H\n0.128012 0.912858 0.082719 H\n0.371988 0.412858 0.917281 H\n0.628012 0.087142 0.417281 H\n0.871988 0.587142 0.582719 H\n0.957781 0.155101 0.880989 H\n0.542219 0.655101 0.119011 H\n0.457781 0.844899 0.619011 H\n0.042219 0.344899 0.380989 H\n0.042219 0.844899 0.119011 H\n0.457781 0.344899 0.880989 H\n0.542219 0.155101 0.380989 H\n0.957781 0.655101 0.619011 H\n0.983188 0.068634 0.945099 H\n0.516812 0.568634 0.054901 H\n0.483188 0.931366 0.554901 H\n0.016812 0.431366 0.445099 H\n0.016812 0.931366 0.054901 H\n0.483188 0.431366 0.945099 H\n0.516812 0.068634 0.445099 H\n0.983188 0.568634 0.554901 H\n0.362113 0.517784 0.169847 H\n0.137887 0.017784 0.830153 H\n0.862113 0.482216 0.330153 H\n0.637887 0.982216 0.669847 H\n0.637887 0.482216 0.830153 H\n0.862113 0.982216 0.169847 H\n0.137887 0.517784 0.669847 H\n0.362113 0.017784 0.330153 H\n0.314176 0.549993 0.078923 H\n0.185824 0.049993 0.921077 H\n0.814176 0.450007 0.421077 H\n0.685824 0.950007 0.578923 H\n0.685824 0.450007 0.921077 H\n0.814176 0.950007 0.078923 H\n0.185824 0.549993 0.578923 H\n0.314176 0.049993 0.421077 H\n0.366987 0.676374 0.156944 H\n0.133013 0.176374 0.843056 H\n0.866987 0.323626 0.343056 H\n0.633013 0.823626 0.656944 H\n0.633013 0.323626 0.843056 H\n0.866987 0.823626 0.156944 H\n0.133013 0.676374 0.656944 H\n0.366987 0.176374 0.343056 H\n0.249602 0.679899 0.143467 H\n0.250398 0.179899 0.856533 H\n0.749602 0.320101 0.356533 H\n0.750398 0.820101 0.643467 H\n0.750398 0.320101 0.856533 H\n0.749602 0.820101 0.143467 H\n0.250398 0.679899 0.643467 H\n0.249602 0.179899 0.356533 H\n0.295413 0.648679 0.235684 H\n0.204587 0.148679 0.764316 H\n0.795413 0.351321 0.264316 H\n0.704587 0.851321 0.735684 H\n0.704587 0.351321 0.764316 H\n0.795413 0.851321 0.235684 H\n0.204587 0.648679 0.735684 H\n0.295413 0.148679 0.264316 H\n0.269267 0.505033 0.276737 H\n0.230733 0.005033 0.723263 H\n0.769267 0.494967 0.223263 H\n0.730733 0.994967 0.776737 H\n0.730733 0.494967 0.723263 H\n0.769267 0.994967 0.276737 H\n0.230733 0.505033 0.776737 H\n0.269267 0.005033 0.223263 H\n0.158632 0.469563 0.259947 H\n0.341368 0.969563 0.740053 H\n0.658632 0.530437 0.240053 H\n0.841368 0.030437 0.759947 H\n0.841368 0.530437 0.740053 H\n0.658632 0.030437 0.259947 H\n0.341368 0.469563 0.759947 H\n0.158632 0.969563 0.240053 H\n0.259793 0.347555 0.292085 H\n0.240207 0.847555 0.707915 H\n0.759793 0.652445 0.207915 H\n0.740207 0.152445 0.792085 H\n0.740207 0.652445 0.707915 H\n0.759793 0.152445 0.292085 H\n0.240207 0.347555 0.792085 H\n0.259793 0.847555 0.207915 H\n0.216235 0.336813 0.194853 H\n0.283765 0.836813 0.805147 H\n0.716235 0.663187 0.305147 H\n0.783765 0.163187 0.694853 H\n0.783765 0.663187 0.805147 H\n0.716235 0.163187 0.194853 H\n0.283765 0.336813 0.694853 H\n0.216235 0.836813 0.305147 H\n0.327662 0.371516 0.210075 H\n0.172338 0.871516 0.789925 H\n0.827662 0.628484 0.289925 H\n0.672338 0.128484 0.710075 H\n0.672338 0.628484 0.789925 H\n0.827662 0.128484 0.210075 H\n0.172338 0.371516 0.710075 H\n0.327662 0.871516 0.289925 H\n0.068860 0.488190 0.922393 Pt\n0.431140 0.988190 0.077607 Pt\n0.568860 0.511810 0.577607 Pt\n0.931140 0.011810 0.422393 Pt\n0.931140 0.511810 0.077607 Pt\n0.568860 0.011810 0.922393 Pt\n0.431140 0.488190 0.422393 Pt\n0.068860 0.988190 0.577607 Pt\n0.068453 0.180173 0.053203 C\n0.431547 0.680173 0.946797 C\n0.568453 0.819827 0.446797 C\n0.931547 0.319827 0.553203 C\n0.931547 0.819827 0.946797 C\n0.568453 0.319827 0.053203 C\n0.431547 0.180173 0.553203 C\n0.068453 0.680173 0.446797 C\n0.062986 0.159467 0.140328 C\n0.437014 0.659467 0.859672 C\n0.562986 0.840533 0.359672 C\n0.937014 0.340533 0.640328 C\n0.937014 0.840533 0.859672 C\n0.562986 0.340533 0.140328 C\n0.437014 0.159467 0.640328 C\n0.062986 0.659467 0.359672 C\n0.918139 0.178344 0.002289 C\n0.581861 0.678344 0.997711 C\n0.418139 0.821656 0.497711 C\n0.081861 0.321656 0.502289 C\n0.081861 0.821656 0.997711 C\n0.418139 0.321656 0.002289 C\n0.581861 0.178344 0.502289 C\n0.918139 0.678344 0.497711 C\n0.934586 0.119253 0.932485 C\n0.565414 0.619253 0.067515 C\n0.434586 0.880747 0.567515 C\n0.065414 0.380747 0.432485 C\n0.065414 0.880747 0.067515 C\n0.434586 0.380747 0.932485 C\n0.565414 0.119253 0.432485 C\n0.934586 0.619253 0.567515 C\n0.305911 0.552524 0.143030 C\n0.194089 0.052524 0.856970 C\n0.805911 0.447476 0.356970 C\n0.694089 0.947476 0.643030 C\n0.694089 0.447476 0.856970 C\n0.805911 0.947476 0.143030 C\n0.194089 0.552524 0.643030 C\n0.305911 0.052524 0.356970 C\n0.304043 0.644606 0.171661 C\n0.195957 0.144606 0.828339 C\n0.804043 0.355394 0.328339 C\n0.695957 0.855394 0.671661 C\n0.695957 0.355394 0.828339 C\n0.804043 0.855394 0.171661 C\n0.195957 0.644606 0.671661 C\n0.304043 0.144606 0.328339 C\n0.226646 0.467230 0.236973 C\n0.273354 0.967230 0.763027 C\n0.726646 0.532770 0.263027 C\n0.773354 0.032770 0.736973 C\n0.773354 0.532770 0.763027 C\n0.726646 0.032770 0.236973 C\n0.273354 0.467230 0.736973 C\n0.226646 0.967230 0.263027 C\n0.259508 0.375504 0.232776 C\n0.240492 0.875504 0.767224 C\n0.759508 0.624496 0.267224 C\n0.740492 0.124496 0.732776 C\n0.740492 0.624496 0.767224 C\n0.759508 0.124496 0.232776 C\n0.240492 0.375504 0.732776 C\n0.259508 0.875504 0.267224 C\n0.993293 0.386753 0.870923 C\n0.506707 0.886753 0.129077 C\n0.493293 0.613247 0.629077 C\n0.006707 0.113247 0.370923 C\n0.006707 0.613247 0.129077 C\n0.493293 0.113247 0.870923 C\n0.506707 0.386753 0.370923 C\n0.993293 0.886753 0.629077 C\n0.003975 0.576077 0.845777 C\n0.496025 0.076077 0.154223 C\n0.503975 0.423923 0.654223 C\n0.996025 0.923923 0.345777 C\n0.996025 0.423923 0.154223 C\n0.503975 0.923923 0.845777 C\n0.496025 0.576077 0.345777 C\n0.003975 0.076077 0.654223 C\n0.159182 0.586415 0.957097 C\n0.340818 0.086415 0.042903 C\n0.659182 0.413585 0.542903 C\n0.840818 0.913585 0.457097 C\n0.840818 0.413585 0.042903 C\n0.659182 0.913585 0.957097 C\n0.340818 0.586415 0.457097 C\n0.159182 0.086415 0.542903 C\n0.149880 0.395334 0.980723 C\n0.350120 0.895334 0.019277 C\n0.649880 0.604666 0.519277 C\n0.850120 0.104666 0.480723 C\n0.850120 0.604666 0.019277 C\n0.649880 0.104666 0.980723 C\n0.350120 0.395334 0.480723 C\n0.149880 0.895334 0.519277 C\n0.994187 0.229637 0.024100 O\n0.505813 0.729637 0.975900 O\n0.494187 0.770363 0.475900 O\n0.005813 0.270363 0.524100 O\n0.005813 0.770363 0.975900 O\n0.494187 0.270363 0.024100 O\n0.505813 0.229637 0.524100 O\n0.994187 0.729637 0.475900 O\n0.224375 0.507578 0.160256 O\n0.275625 0.007578 0.839744 O\n0.724375 0.492422 0.339744 O\n0.775625 0.992422 0.660256 O\n0.775625 0.492422 0.839744 O\n0.724375 0.992422 0.160256 O\n0.275625 0.507578 0.660256 O\n0.224375 0.007578 0.339744 O\n",
"nsites": 392,
"nelements": 5,
"elements": [
"Li",
"H",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-Li-O-Pt",
"density": 1.3825669206516862,
"density_atomic": 0.09775422948699064,
"volume": 4010.0566702555643,
"volume_molar": 6.160491256085693,
"formula_full": "Li16 H256 Pt8 C96 O16",
"formula_reduced": "Li2H32Pt(C6O)2",
"formula_anonymous": "AB2C2D12E32",
"energy": -2012.48226058,
"energy_per_atom": -5.133883317806123,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2001.49026058,
"band_gap": 2.7425,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0082392,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.020000Z",
"spacegroup": 61
},
{
"id": "mp-697313",
"created_at": "2022-09-04T14:44:10.009793Z",
"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 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"density": 2.358730911117441,
"density_atomic": 0.040204589926485686,
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"total_magnetization": 0.0033519,
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"updated_at": "2021-11-28T01:36:25.822000Z",
"spacegroup": 1
},
{
"id": "mp-1203403",
"created_at": "2022-09-04T14:46:02.018746Z",
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"S",
"Cl"
],
"chemical_system": "C-Cl-S",
"density": 1.8476708138435418,
"density_atomic": 0.0714647409156926,
"volume": 4001.9735093896998,
"volume_molar": 8.426729996970613,
"formula_full": "C242 S4 Cl40",
"formula_reduced": "C121(SCl10)2",
"formula_anonymous": "A2B20C121",
"energy": -2267.52016137,
"energy_per_atom": -7.928392172622378,
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"energy_uncorrected": -2240.94816137,
"band_gap": 1.572,
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"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.617000Z",
"spacegroup": 14
},
{
"id": "mp-680434",
"created_at": "2022-09-04T14:47:19.717755Z",
"structure_string": "Na26 Cd141\n1.0\n10.851371 -18.795126 0.000000\n10.851371 18.795126 0.000000\n0.000000 0.000000 9.806433\nNa Cd\n26 141\ndirect\n0.241638 0.758362 0.000000 Na\n0.758362 0.241638 0.000000 Na\n0.516724 0.758362 0.000000 Na\n0.723582 0.723582 0.691450 Na\n0.575600 0.151199 0.500000 Na\n0.241638 0.483276 0.000000 Na\n0.000000 0.000000 0.823708 Na\n0.000000 0.723582 0.691450 Na\n0.424400 0.848801 0.500000 Na\n0.000000 0.000000 0.176292 Na\n0.848801 0.424400 0.500000 Na\n0.723582 0.000000 0.691450 Na\n0.575600 0.424400 0.500000 Na\n0.424400 0.575600 0.500000 Na\n0.723582 0.723582 0.308550 Na\n0.000000 0.723582 0.308550 Na\n0.758362 0.516724 0.000000 Na\n0.000000 0.276418 0.691450 Na\n0.000000 0.276418 0.308550 Na\n0.483276 0.241638 0.000000 Na\n0.276418 0.000000 0.691450 Na\n0.276418 0.000000 0.308550 Na\n0.723582 0.000000 0.308550 Na\n0.151199 0.575600 0.500000 Na\n0.276418 0.276418 0.308550 Na\n0.276418 0.276418 0.691450 Na\n0.357718 0.178859 0.243085 Cd\n0.811230 0.905615 0.238369 Cd\n0.188770 0.094385 0.238369 Cd\n0.178859 0.357718 0.756915 Cd\n0.591852 0.720994 0.500000 Cd\n0.420428 0.000000 0.500000 Cd\n0.821141 0.642282 0.756915 Cd\n0.150329 0.150329 0.000000 Cd\n0.454449 0.110888 0.224029 Cd\n0.178859 0.821141 0.756915 Cd\n0.110888 0.656439 0.224029 Cd\n0.591852 0.870857 0.500000 Cd\n0.545551 0.889112 0.224029 Cd\n0.083440 0.766779 0.000000 Cd\n0.233221 0.916560 0.000000 Cd\n0.446247 0.553753 0.000000 Cd\n0.094385 0.905615 0.238369 Cd\n0.656439 0.545551 0.224029 Cd\n0.821141 0.642282 0.243085 Cd\n0.889112 0.545551 0.224029 Cd\n0.138265 0.138265 0.500000 Cd\n0.579572 0.579572 0.500000 Cd\n0.110888 0.454449 0.775971 Cd\n0.761606 0.380803 0.161258 Cd\n0.476292 0.738146 0.654670 Cd\n0.107506 0.553753 0.000000 Cd\n0.129143 0.408148 0.500000 Cd\n0.150329 0.000000 0.000000 Cd\n0.642282 0.821141 0.756915 Cd\n0.094385 0.188770 0.238369 Cd\n0.606640 0.000000 0.000000 Cd\n0.343561 0.454449 0.224029 Cd\n0.000000 0.579572 0.500000 Cd\n0.454449 0.343561 0.224029 Cd\n0.000000 0.500000 0.246198 Cd\n0.136498 0.272996 0.500000 Cd\n0.000000 0.861735 0.500000 Cd\n0.138265 0.000000 0.500000 Cd\n0.333333 0.666667 0.500000 Cd\n0.863502 0.727004 0.500000 Cd\n0.279006 0.870857 0.500000 Cd\n0.861735 0.861735 0.500000 Cd\n0.870857 0.279006 0.500000 Cd\n0.870857 0.591852 0.500000 Cd\n0.083440 0.316660 0.000000 Cd\n0.849671 0.000000 0.000000 Cd\n0.380803 0.761606 0.838742 Cd\n0.905615 0.811230 0.761631 Cd\n0.233221 0.316660 0.000000 Cd\n0.136498 0.863502 0.500000 Cd\n0.000000 0.420428 0.500000 Cd\n0.553753 0.107506 0.000000 Cd\n0.738146 0.476292 0.654670 Cd\n0.343561 0.889112 0.224029 Cd\n0.683340 0.916560 0.000000 Cd\n0.261854 0.523708 0.654670 Cd\n0.811230 0.905615 0.761631 Cd\n0.821141 0.178859 0.756915 Cd\n0.408148 0.279006 0.500000 Cd\n0.892494 0.446247 0.000000 Cd\n0.094385 0.188770 0.761631 Cd\n0.738146 0.476292 0.345330 Cd\n0.738146 0.261854 0.654670 Cd\n0.000000 0.606640 0.000000 Cd\n0.863502 0.136498 0.500000 Cd\n0.000000 0.138265 0.500000 Cd\n0.905615 0.094385 0.238369 Cd\n0.446247 0.892494 0.000000 Cd\n0.545551 0.656439 0.224029 Cd\n0.656439 0.545551 0.775971 Cd\n0.261854 0.523708 0.345330 Cd\n0.178859 0.357718 0.243085 Cd\n0.238394 0.619197 0.838742 Cd\n0.454449 0.343561 0.775971 Cd\n0.545551 0.889112 0.775971 Cd\n0.000000 0.849671 0.000000 Cd\n0.188770 0.094385 0.761631 Cd\n0.420428 0.420428 0.500000 Cd\n0.000000 0.393360 0.000000 Cd\n0.000000 0.500000 0.753802 Cd\n0.619197 0.380803 0.161258 Cd\n0.000000 0.150329 0.000000 Cd\n0.110888 0.454449 0.224029 Cd\n0.523708 0.261854 0.345330 Cd\n0.408148 0.129143 0.500000 Cd\n0.889112 0.545551 0.775971 Cd\n0.316660 0.233221 0.000000 Cd\n0.500000 0.000000 0.753802 Cd\n0.129143 0.720994 0.500000 Cd\n0.727004 0.863502 0.500000 Cd\n0.380803 0.619197 0.161258 Cd\n0.720994 0.591852 0.500000 Cd\n0.393360 0.000000 0.000000 Cd\n0.916560 0.233221 0.000000 Cd\n0.766779 0.083440 0.000000 Cd\n0.357718 0.178859 0.756915 Cd\n0.849671 0.849671 0.000000 Cd\n0.272996 0.136498 0.500000 Cd\n0.500000 0.500000 0.246198 Cd\n0.500000 0.500000 0.753802 Cd\n0.821141 0.178859 0.243085 Cd\n0.523708 0.261854 0.654670 Cd\n0.666667 0.333333 0.500000 Cd\n0.178859 0.821141 0.243085 Cd\n0.619197 0.238394 0.161258 Cd\n0.343561 0.454449 0.775971 Cd\n0.619197 0.380803 0.838742 Cd\n0.861735 0.000000 0.500000 Cd\n0.380803 0.619197 0.838742 Cd\n0.545551 0.656439 0.775971 Cd\n0.656439 0.110888 0.775971 Cd\n0.761606 0.380803 0.838742 Cd\n0.738146 0.261854 0.345330 Cd\n0.261854 0.738146 0.345330 Cd\n0.393360 0.393360 0.000000 Cd\n0.656439 0.110888 0.224029 Cd\n0.238394 0.619197 0.161258 Cd\n0.889112 0.343561 0.775971 Cd\n0.553753 0.446247 0.000000 Cd\n0.316660 0.083440 0.000000 Cd\n0.905615 0.094385 0.761631 Cd\n0.476292 0.738146 0.345330 Cd\n0.343561 0.889112 0.775971 Cd\n0.619197 0.238394 0.838742 Cd\n0.720994 0.129143 0.500000 Cd\n0.454449 0.110888 0.775971 Cd\n0.916560 0.683340 0.000000 Cd\n0.889112 0.343561 0.224029 Cd\n0.094385 0.905615 0.761631 Cd\n0.000000 0.000000 0.500000 Cd\n0.279006 0.408148 0.500000 Cd\n0.905615 0.811230 0.238369 Cd\n0.579572 0.000000 0.500000 Cd\n0.261854 0.738146 0.654670 Cd\n0.766779 0.683340 0.000000 Cd\n0.500000 0.000000 0.246198 Cd\n0.683340 0.766779 0.000000 Cd\n0.606640 0.606640 0.000000 Cd\n0.380803 0.761606 0.161258 Cd\n0.110888 0.656439 0.775971 Cd\n0.642282 0.821141 0.243085 Cd\n",
"nsites": 167,
"nelements": 2,
"elements": [
"Na",
"Cd"
],
"chemical_system": "Cd-Na",
"density": 6.827834141102784,
"density_atomic": 0.04174894992948211,
"volume": 4000.1006080890334,
"volume_molar": 14.424652045553145,
"formula_full": "Na26 Cd141",
"formula_reduced": "Na26Cd141",
"formula_anonymous": "A26B141",
"energy": -176.73890609,
"energy_per_atom": -1.0583168029341317,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -176.73890609,
"band_gap": 0.0,
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"total_magnetization": 0.0172326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.081000Z",
"spacegroup": 191
}
]
}