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{
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"structure_string": "Si12 P4 H36\n1.0\n13.157292 0.000000 0.000000\n0.000000 6.360305 0.000000\n0.000000 0.906698 10.113593\nSi P H\n12 4 36\ndirect\n0.887240 0.900271 0.332295 Si\n0.387240 0.099729 0.167705 Si\n0.112760 0.099729 0.667705 Si\n0.612760 0.900271 0.832295 Si\n0.785435 0.285093 0.124074 Si\n0.285435 0.714907 0.375926 Si\n0.214565 0.714907 0.875926 Si\n0.714565 0.285093 0.624074 Si\n0.037628 0.292916 0.200202 Si\n0.537628 0.707084 0.299798 Si\n0.962372 0.707084 0.799798 Si\n0.462372 0.292916 0.700202 Si\n0.886432 0.257366 0.305417 P\n0.386432 0.742634 0.194583 P\n0.113568 0.742634 0.694583 P\n0.613568 0.257366 0.805417 P\n0.975439 0.829635 0.417736 H\n0.475439 0.170365 0.082264 H\n0.024561 0.170365 0.582264 H\n0.524561 0.829635 0.917736 H\n0.790845 0.829125 0.399825 H\n0.290845 0.170875 0.100175 H\n0.209155 0.170875 0.600175 H\n0.709155 0.829125 0.899825 H\n0.895139 0.803175 0.203929 H\n0.395139 0.196825 0.296071 H\n0.104861 0.196825 0.796071 H\n0.604861 0.803175 0.703929 H\n0.682695 0.204624 0.165757 H\n0.182695 0.795376 0.334243 H\n0.317305 0.795376 0.834243 H\n0.817305 0.204624 0.665757 H\n0.450932 0.150946 0.591435 H\n0.950932 0.849054 0.908565 H\n0.549068 0.849054 0.408565 H\n0.049068 0.150946 0.091435 H\n0.380356 0.244347 0.799962 H\n0.880356 0.755653 0.700038 H\n0.619644 0.755653 0.200038 H\n0.119644 0.244347 0.299962 H\n0.451326 0.516838 0.643912 H\n0.951326 0.483162 0.856088 H\n0.548674 0.483162 0.356088 H\n0.048674 0.516838 0.143912 H\n0.675520 0.161795 0.516143 H\n0.175520 0.838205 0.983857 H\n0.324480 0.838205 0.483857 H\n0.824480 0.161795 0.016143 H\n0.722383 0.512622 0.574709 H\n0.222383 0.487378 0.925291 H\n0.277617 0.487378 0.425291 H\n0.777617 0.512622 0.074709 H\n",
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},
{
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"structure_string": "Y2 B2 O6\n1.0\n-1.818637 -4.184562 0.000000\n-3.598937 0.016879 0.000000\n0.000000 0.000000 -8.298747\nY B O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.437398 0.278233 0.750000 B\n0.562602 0.721767 0.250000 B\n0.274768 0.359554 0.603478 O\n0.725232 0.640446 0.396522 O\n0.725232 0.640446 0.103478 O\n0.274768 0.359554 0.896522 O\n0.236142 0.882684 0.250000 O\n0.763858 0.117316 0.750000 O\n",
"nsites": 10,
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],
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"volume": 125.23366719974508,
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"formula_full": "Y2 B2 O6",
"formula_reduced": "YBO3",
"formula_anonymous": "ABC3",
"energy": -90.78990353,
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"updated_at": "2021-11-28T01:34:50.126000Z",
"spacegroup": 63
},
{
"id": "mp-1189432",
"created_at": "2022-09-04T14:47:30.723465Z",
"structure_string": "Zn2 H12 C4\n1.0\n7.072793 0.000000 0.000000\n0.000000 4.384521 0.000000\n0.000000 4.365842 7.081730\nZn H C\n2 12 4\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.352848 0.387002 0.173922 H\n0.147152 0.387002 0.673922 H\n0.647152 0.612998 0.826078 H\n0.852848 0.612998 0.326078 H\n0.277215 0.933173 0.280888 H\n0.222785 0.933173 0.780888 H\n0.722785 0.066827 0.719112 H\n0.777215 0.066827 0.219112 H\n0.173820 0.214476 0.352758 H\n0.326180 0.214476 0.852758 H\n0.826180 0.785524 0.647242 H\n0.673820 0.785524 0.147242 H\n0.306169 0.149773 0.307351 C\n0.193831 0.149773 0.807351 C\n0.693831 0.850227 0.692649 C\n0.806169 0.850227 0.192649 C\n",
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"formula_full": "Zn2 H12 C4",
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},
{
"id": "mp-1110979",
"created_at": "2022-09-04T14:41:06.547675Z",
"structure_string": "Cs2 Na1 Sb1 F6\n1.0\n0.000000 4.632037 4.632037\n4.632037 0.000000 4.632037\n4.632037 4.632037 0.000000\nCs Na Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.759779 0.240221 0.240221 F\n0.240221 0.240221 0.759779 F\n0.240221 0.759779 0.759779 F\n0.240221 0.759779 0.240221 F\n0.759779 0.240221 0.759779 F\n0.759779 0.759779 0.240221 F\n",
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"Sb",
"F"
],
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"density": 4.382186312934052,
"density_atomic": 0.05030995685748634,
"volume": 198.76781107817538,
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"formula_full": "Cs2 Na1 Sb1 F6",
"formula_reduced": "Cs2NaSbF6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:21.237000Z",
"spacegroup": 225
},
{
"id": "mp-568273",
"created_at": "2022-09-04T14:40:06.120003Z",
"structure_string": "Li2 I2\n1.0\n2.122540 -3.676348 0.000000\n2.122540 3.676348 0.000000\n0.000000 0.000000 6.978563\nLi I\n2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.250000 I\n0.666667 0.333333 0.750000 I\n",
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"spacegroup": 194
},
{
"id": "mp-1229290",
"created_at": "2022-09-04T14:47:23.359202Z",
"structure_string": "Cs4 Sc12 H24 Se24 O80\n1.0\n0.000000 0.000000 -9.741305\n0.000000 -13.475657 0.000000\n-16.980384 0.000000 0.000000\nCs Sc H Se O\n4 12 24 24 80\ndirect\n0.489322 0.250000 0.709132 Cs\n0.010678 0.250000 0.209132 Cs\n0.510678 0.750000 0.290868 Cs\n0.989322 0.750000 0.790868 Cs\n0.054041 0.250000 0.936961 Sc\n0.445959 0.250000 0.436961 Sc\n0.945959 0.750000 0.063039 Sc\n0.554041 0.750000 0.563039 Sc\n0.677926 0.500230 0.873801 Sc\n0.822074 0.999770 0.373801 Sc\n0.322074 0.000230 0.126199 Sc\n0.177926 0.499770 0.626199 Sc\n0.322074 0.499770 0.126199 Sc\n0.177926 0.000230 0.626199 Sc\n0.677926 0.999770 0.873801 Sc\n0.822074 0.500230 0.373801 Sc\n0.908318 0.399306 0.023780 H\n0.591682 0.100694 0.523780 H\n0.091682 0.899306 0.976220 H\n0.408318 0.600694 0.476220 H\n0.091682 0.600694 0.976220 H\n0.408318 0.899306 0.476220 H\n0.908318 0.100694 0.023780 H\n0.591682 0.399306 0.523780 H\n0.068528 0.414606 0.037186 H\n0.431472 0.085394 0.537186 H\n0.931472 0.914606 0.962814 H\n0.568528 0.585394 0.462814 H\n0.931472 0.585394 0.962814 H\n0.568528 0.914606 0.462814 H\n0.068528 0.085394 0.037186 H\n0.431472 0.414606 0.537186 H\n0.809562 0.461992 0.185649 H\n0.690438 0.038008 0.685649 H\n0.190438 0.961992 0.814351 H\n0.309562 0.538008 0.314351 H\n0.190438 0.538008 0.814351 H\n0.309562 0.961992 0.314351 H\n0.809562 0.038008 0.185649 H\n0.690438 0.461992 0.685649 H\n0.986441 0.406321 0.785049 Se\n0.513559 0.093679 0.285049 Se\n0.013559 0.906321 0.214951 Se\n0.486441 0.593679 0.714951 Se\n0.013559 0.593679 0.214951 Se\n0.486441 0.906321 0.714951 Se\n0.986441 0.093679 0.785049 Se\n0.513559 0.406321 0.285049 Se\n0.676331 0.250000 0.924114 Se\n0.823669 0.250000 0.424114 Se\n0.323669 0.750000 0.075886 Se\n0.176331 0.750000 0.575886 Se\n0.668258 0.510580 0.081559 Se\n0.831742 0.989420 0.581559 Se\n0.331742 0.010580 0.918441 Se\n0.168258 0.489420 0.418441 Se\n0.331742 0.489420 0.918441 Se\n0.168258 0.010580 0.418441 Se\n0.668258 0.989420 0.081559 Se\n0.831742 0.510580 0.581559 Se\n0.655299 0.750000 0.930244 Se\n0.844701 0.750000 0.430244 Se\n0.344701 0.250000 0.069756 Se\n0.155299 0.250000 0.569756 Se\n0.726877 0.652573 0.878913 O\n0.773123 0.847427 0.378913 O\n0.273123 0.152573 0.121087 O\n0.226877 0.347427 0.621087 O\n0.273123 0.347427 0.121087 O\n0.226877 0.152573 0.621087 O\n0.726877 0.847427 0.878913 O\n0.773123 0.652573 0.378913 O\n0.513830 0.451615 0.078958 O\n0.986170 0.048385 0.578958 O\n0.486170 0.951615 0.921042 O\n0.013830 0.548385 0.421042 O\n0.486170 0.548385 0.921042 O\n0.013830 0.951615 0.421042 O\n0.513830 0.048385 0.078958 O\n0.986170 0.451615 0.578958 O\n0.748388 0.475151 0.995019 O\n0.751612 0.024849 0.495019 O\n0.251612 0.975151 0.004981 O\n0.248388 0.524849 0.504981 O\n0.251612 0.524849 0.004981 O\n0.248388 0.975151 0.504981 O\n0.748388 0.024849 0.995019 O\n0.751612 0.475151 0.495019 O\n0.093908 0.365108 0.859183 O\n0.406092 0.134892 0.359183 O\n0.906092 0.865108 0.140817 O\n0.593908 0.634892 0.640817 O\n0.906092 0.634892 0.140817 O\n0.593908 0.865108 0.640817 O\n0.093908 0.134892 0.859183 O\n0.406092 0.365108 0.359183 O\n0.851036 0.250000 0.906425 O\n0.648964 0.250000 0.406425 O\n0.148964 0.750000 0.093575 O\n0.351036 0.750000 0.593575 O\n0.097237 0.492862 0.742984 O\n0.402763 0.007138 0.242984 O\n0.902763 0.992862 0.257016 O\n0.597237 0.507138 0.757016 O\n0.902763 0.507138 0.257016 O\n0.597237 0.992862 0.757016 O\n0.097237 0.007138 0.742984 O\n0.402763 0.492862 0.242984 O\n0.997338 0.363996 0.028541 O\n0.502662 0.136004 0.528541 O\n0.002662 0.863996 0.971459 O\n0.497338 0.636004 0.471459 O\n0.002662 0.636004 0.971459 O\n0.497338 0.863996 0.471459 O\n0.997338 0.136004 0.028541 O\n0.502662 0.363996 0.528541 O\n0.752276 0.750000 0.015945 O\n0.747724 0.750000 0.515945 O\n0.247724 0.250000 0.984055 O\n0.252276 0.250000 0.484055 O\n0.623968 0.348444 0.866555 O\n0.876032 0.151556 0.366555 O\n0.376032 0.848444 0.133445 O\n0.123968 0.651556 0.633445 O\n0.376032 0.651556 0.133445 O\n0.123968 0.848444 0.633445 O\n0.623968 0.151556 0.866555 O\n0.876032 0.348444 0.366555 O\n0.878330 0.485302 0.834071 O\n0.621670 0.014698 0.334071 O\n0.121670 0.985302 0.165929 O\n0.378330 0.514698 0.665929 O\n0.121670 0.514698 0.165929 O\n0.378330 0.985302 0.665929 O\n0.878330 0.014698 0.834071 O\n0.621670 0.485302 0.334071 O\n0.752547 0.423712 0.145435 O\n0.747453 0.076288 0.645435 O\n0.247453 0.923712 0.854565 O\n0.252547 0.576288 0.354565 O\n0.247453 0.576288 0.854565 O\n0.252547 0.923712 0.354565 O\n0.752547 0.076288 0.145435 O\n0.747453 0.423712 0.645435 O\n",
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"formula_full": "Cs4 Sc12 H24 Se24 O80",
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},
{
"id": "mp-542084",
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"structure_string": "Mn4 P16 O44\n1.0\n22.736099 0.000000 0.000000\n0.000000 5.580500 0.000000\n0.000000 2.588369 7.184801\nMn P O\n4 16 44\ndirect\n0.613430 0.003890 0.628259 Mn\n0.113430 0.996110 0.871741 Mn\n0.386570 0.996110 0.371741 Mn\n0.886570 0.003890 0.128259 Mn\n0.533896 0.407599 0.792384 P\n0.033896 0.592401 0.707616 P\n0.466104 0.592401 0.207616 P\n0.966104 0.407599 0.292384 P\n0.427702 0.684690 0.819291 P\n0.927702 0.315310 0.680709 P\n0.572298 0.315310 0.180709 P\n0.072298 0.684690 0.319291 P\n0.320925 0.332706 0.945295 P\n0.820925 0.667294 0.554705 P\n0.679075 0.667294 0.054705 P\n0.179075 0.332706 0.445295 P\n0.196290 0.403386 0.035661 P\n0.696290 0.596614 0.464339 P\n0.803710 0.596614 0.964339 P\n0.303710 0.403386 0.535661 P\n0.543363 0.229208 0.689221 O\n0.043363 0.770792 0.810779 O\n0.456637 0.770792 0.310779 O\n0.956637 0.229208 0.189221 O\n0.562510 0.660683 0.746836 O\n0.062510 0.339317 0.753164 O\n0.437490 0.339317 0.253164 O\n0.937490 0.660683 0.246836 O\n0.453637 0.756570 0.986093 O\n0.953637 0.243430 0.513907 O\n0.546363 0.243430 0.013907 O\n0.046363 0.756570 0.486093 O\n0.462023 0.444382 0.804902 O\n0.962023 0.555618 0.695098 O\n0.537977 0.555618 0.195098 O\n0.037977 0.444382 0.304902 O\n0.424891 0.910793 0.650218 O\n0.924891 0.089207 0.849782 O\n0.575109 0.089207 0.349782 O\n0.075109 0.910793 0.150218 O\n0.363935 0.572189 0.885769 O\n0.863935 0.427811 0.614231 O\n0.636065 0.427811 0.114231 O\n0.136065 0.572189 0.385769 O\n0.343758 0.103898 0.090798 O\n0.843758 0.896102 0.409202 O\n0.656242 0.896102 0.909202 O\n0.156242 0.103898 0.590798 O\n0.266725 0.468446 0.001869 O\n0.766725 0.531554 0.498131 O\n0.733275 0.531554 0.998131 O\n0.233275 0.468446 0.501869 O\n0.304608 0.272678 0.764381 O\n0.804608 0.727322 0.735619 O\n0.695392 0.727322 0.235619 O\n0.195392 0.272678 0.264381 O\n0.182380 0.198484 0.959127 O\n0.682380 0.801516 0.540873 O\n0.817620 0.801516 0.040873 O\n0.317620 0.198484 0.459127 O\n0.165017 0.650415 0.982398 O\n0.665017 0.349585 0.517602 O\n0.834983 0.349585 0.017602 O\n0.334983 0.650415 0.482398 O\n",
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