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{
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"results": [
{
"id": "mp-975622",
"created_at": "2022-09-04T14:41:32.728747Z",
"structure_string": "Rb4 Al4 Si6 O20\n1.0\n0.000000 8.803301 9.434686\n3.303117 0.000000 9.434686\n3.303117 8.803301 0.000000\nRb Al Si O\n4 4 6 20\ndirect\n0.984076 0.638895 0.107831 Rb\n0.269197 0.107831 0.638895 Rb\n0.142169 0.980803 0.265924 Rb\n0.611105 0.265924 0.980803 Rb\n0.565261 0.249774 0.516329 Al\n0.668636 0.516329 0.249774 Al\n0.733671 0.581364 0.684739 Al\n0.000226 0.684739 0.581364 Al\n0.558926 0.010119 0.739274 Si\n0.691680 0.739274 0.010119 Si\n0.510726 0.558320 0.691074 Si\n0.239881 0.691074 0.558320 Si\n0.999808 0.000192 0.000192 Si\n0.249808 0.250192 0.250192 Si\n0.370262 0.209614 0.002544 O\n0.417580 0.002544 0.209614 O\n0.247456 0.832420 0.879738 O\n0.040386 0.879738 0.832420 O\n0.810150 0.858306 0.584759 O\n0.746785 0.584759 0.858306 O\n0.665241 0.503215 0.439850 O\n0.391694 0.439850 0.503215 O\n0.506761 0.397763 0.700736 O\n0.394740 0.700736 0.397763 O\n0.549264 0.855260 0.743239 O\n0.852237 0.743239 0.855260 O\n0.487177 0.143855 0.637323 O\n0.731644 0.637323 0.143855 O\n0.612677 0.518356 0.762823 O\n0.106145 0.762823 0.518356 O\n0.850671 0.028950 0.236035 O\n0.884343 0.236035 0.028950 O\n0.013965 0.365657 0.399329 O\n0.221050 0.399329 0.365657 O\n",
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"formula_full": "Rb4 Al4 Si6 O20",
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"updated_at": "2021-11-28T01:35:25.839000Z",
"spacegroup": 43
},
{
"id": "mp-558731",
"created_at": "2022-09-04T14:41:28.798896Z",
"structure_string": "Li8 Te4 S12\n1.0\n11.579384 0.000000 0.000000\n0.000000 5.419119 0.000000\n0.000000 0.205585 7.893284\nLi Te S\n8 4 12\ndirect\n0.728425 0.260383 0.643140 Li\n0.771575 0.260383 0.143140 Li\n0.271575 0.739617 0.356860 Li\n0.228425 0.739617 0.856860 Li\n0.585491 0.762552 0.868421 Li\n0.914509 0.762552 0.368421 Li\n0.414509 0.237448 0.131579 Li\n0.085491 0.237448 0.631579 Li\n0.912939 0.720752 0.818433 Te\n0.087061 0.279248 0.181567 Te\n0.412939 0.279248 0.681567 Te\n0.587061 0.720752 0.318433 Te\n0.402114 0.720374 0.635903 S\n0.097886 0.720374 0.135903 S\n0.426639 0.745440 0.130665 S\n0.573361 0.254560 0.869335 S\n0.744445 0.770908 0.120862 S\n0.255555 0.229092 0.879138 S\n0.597886 0.279626 0.364097 S\n0.902114 0.279626 0.864097 S\n0.073361 0.745440 0.630665 S\n0.926639 0.254560 0.369335 S\n0.755555 0.770908 0.620862 S\n0.244445 0.229092 0.379138 S\n",
"nsites": 24,
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"elements": [
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"Te",
"S"
],
"chemical_system": "Li-S-Te",
"density": 3.1873104936403656,
"density_atomic": 0.048455085965812134,
"volume": 495.30404335539487,
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"formula_full": "Li8 Te4 S12",
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"energy": -99.80156580000002,
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"updated_at": "2021-11-28T01:35:29.235000Z",
"spacegroup": 14
},
{
"id": "mp-1245317",
"created_at": "2022-09-04T14:41:24.483422Z",
"structure_string": "Zn50 S50\n1.0\n13.025911 -0.795588 -0.023757\n-0.793356 13.466617 0.123118\n-0.049086 0.116378 13.773969\nZn S\n50 50\ndirect\n0.556755 0.949967 0.330781 Zn\n0.321818 0.617173 0.747905 Zn\n0.396560 0.826661 0.575321 Zn\n0.080659 0.273140 0.366948 Zn\n0.383369 0.219394 0.713834 Zn\n0.071910 0.047301 0.716481 Zn\n0.506359 0.313879 0.106709 Zn\n0.818482 0.740308 0.309815 Zn\n0.944936 0.418990 0.578677 Zn\n0.384670 0.190020 0.984613 Zn\n0.013038 0.000075 0.331448 Zn\n0.101500 0.123936 0.104297 Zn\n0.517246 0.888859 0.731616 Zn\n0.878042 0.180383 0.189953 Zn\n0.089980 0.189285 0.824844 Zn\n0.173825 0.703609 0.431244 Zn\n0.358164 0.970484 0.720529 Zn\n0.681183 0.532771 0.907895 Zn\n0.868826 0.192882 0.015154 Zn\n0.647118 0.108857 0.819956 Zn\n0.717936 0.908396 0.523213 Zn\n0.646190 0.663129 0.244313 Zn\n0.414523 0.610076 0.984852 Zn\n0.434073 0.942711 0.896519 Zn\n0.892562 0.925175 0.919205 Zn\n0.901199 0.149257 0.518588 Zn\n0.764918 0.456165 0.143886 Zn\n0.050315 0.862711 0.144479 Zn\n0.637404 0.660892 0.651560 Zn\n0.866378 0.042382 0.789182 Zn\n0.330354 0.015145 0.223107 Zn\n0.730265 0.821188 0.162848 Zn\n0.911633 0.628481 0.739028 Zn\n0.054195 0.602343 0.242923 Zn\n0.235557 0.462553 0.455839 Zn\n0.847835 0.380434 0.834212 Zn\n0.452984 0.533194 0.173175 Zn\n0.147317 0.805192 0.651264 Zn\n0.725516 0.805828 0.873831 Zn\n0.743570 0.169734 0.679138 Zn\n0.386332 0.399647 0.523147 Zn\n0.191342 0.991709 0.934435 Zn\n0.902083 0.647252 0.061897 Zn\n0.960413 0.739329 0.533553 Zn\n0.245431 0.736450 0.020676 Zn\n0.448873 0.825888 0.173400 Zn\n0.584313 0.397210 0.668971 Zn\n0.577403 0.285592 0.944924 Zn\n0.773035 0.583214 0.503433 Zn\n0.606020 0.095876 0.124373 Zn\n0.267740 0.619848 0.901486 S\n0.817491 0.280221 0.563304 S\n0.192702 0.937261 0.767962 S\n0.963574 0.478336 0.741565 S\n0.736238 0.661957 0.788832 S\n0.163851 0.260240 0.217713 S\n0.450536 0.122986 0.838957 S\n0.703138 0.004383 0.391731 S\n0.812907 0.783186 0.017289 S\n0.664875 0.382550 0.818637 S\n0.237696 0.295670 0.739455 S\n0.056727 0.060421 0.544734 S\n0.426560 0.490743 0.737115 S\n0.608281 0.919557 0.870310 S\n0.574154 0.582838 0.022842 S\n0.081737 0.703806 0.098526 S\n0.874151 0.589505 0.229639 S\n0.351553 0.405069 0.091295 S\n0.205168 0.168037 0.966020 S\n0.614511 0.526837 0.556108 S\n0.201271 0.395493 0.149640 S\n0.835879 0.492363 0.992556 S\n0.572390 0.805448 0.601347 S\n0.201074 0.143909 0.515399 S\n0.349377 0.382432 0.827176 S\n0.919246 0.228245 0.857876 S\n0.315771 0.905665 0.015262 S\n0.647574 0.341726 0.224142 S\n0.110772 0.838105 0.477161 S\n0.435462 0.136056 0.140123 S\n0.794567 0.760221 0.474219 S\n0.910074 0.880717 0.243296 S\n0.396975 0.999178 0.556894 S\n0.699769 0.198788 0.243159 S\n0.197944 0.582817 0.333680 S\n0.294501 0.057754 0.450572 S\n0.362934 0.676491 0.139122 S\n0.271778 0.698055 0.610673 S\n0.937607 0.565508 0.484182 S\n0.482999 0.276202 0.586409 S\n0.601223 0.921791 0.139816 S\n0.977153 0.782051 0.699068 S\n0.686939 0.159027 0.982436 S\n0.153257 0.003991 0.222634 S\n0.092272 0.357234 0.504836 S\n0.554770 0.528649 0.301721 S\n0.033201 0.970056 0.012554 S\n0.829225 0.016093 0.622588 S\n0.389918 0.890626 0.316695 S\n0.944065 0.148822 0.347296 S\n",
"nsites": 100,
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"elements": [
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],
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"density": 3.3618855632962736,
"density_atomic": 0.04154081721931703,
"volume": 2407.2708890642302,
"volume_molar": 14.49692414139514,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
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"spacegroup": 1
},
{
"id": "mp-1520670",
"created_at": "2022-09-04T14:41:28.807165Z",
"structure_string": "Ba2 Ca2 Dy2 Bi2 O12\n1.0\n5.978537 -0.004666 0.010788\n-0.002234 6.059563 -0.010212\n0.017444 -0.012498 8.541702\nBa Ca Dy Bi O\n2 2 2 2 12\ndirect\n0.994565 0.033068 0.250277 Ba\n0.005435 0.966932 0.749723 Ba\n0.509322 0.540779 0.251759 Ca\n0.490678 0.459221 0.748241 Ca\n0.500000 0.000000 -0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.204527 0.219020 0.962123 O\n0.308613 0.707971 0.557699 O\n0.795473 0.780980 0.037877 O\n0.691387 0.292029 0.442301 O\n0.288888 0.696128 0.938094 O\n0.217010 0.206071 0.532302 O\n0.711112 0.303872 0.061906 O\n0.782990 0.793929 0.467698 O\n0.433362 0.936383 0.257225 O\n0.110587 0.496544 0.241802 O\n0.566638 0.063617 0.742775 O\n0.889413 0.503456 0.758198 O\n",
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"elements": [
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"Dy",
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],
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"formula_full": "Ba2 Ca2 Dy2 Bi2 O12",
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{
"id": "mp-22826",
"created_at": "2022-09-04T14:41:28.814266Z",
"structure_string": "K2 Nb16 O28\n1.0\n5.989523 0.000000 0.000000\n0.000000 9.486722 0.000000\n0.000000 0.000000 10.393358\nK Nb O\n2 16 28\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.620543 0.333748 Nb\n0.500000 0.120543 0.166252 Nb\n0.000000 0.386912 0.162091 Nb\n0.500000 0.379457 0.666252 Nb\n0.500000 0.879457 0.833748 Nb\n0.264911 0.126863 0.923880 Nb\n0.264911 0.373137 0.423880 Nb\n0.735089 0.126863 0.923880 Nb\n0.264911 0.626863 0.576120 Nb\n0.735089 0.626863 0.576120 Nb\n0.735089 0.373137 0.423880 Nb\n0.264911 0.873137 0.076120 Nb\n0.000000 0.886912 0.337909 Nb\n0.735089 0.873137 0.076120 Nb\n0.000000 0.113088 0.662091 Nb\n0.000000 0.613088 0.837909 Nb\n0.749501 0.494934 0.248340 O\n0.749501 0.994934 0.251660 O\n0.000000 0.000000 0.500000 O\n0.250499 0.005066 0.748340 O\n0.500000 0.253616 0.842702 O\n0.749501 0.005066 0.748340 O\n0.246508 0.252915 0.089460 O\n0.500000 0.753616 0.657298 O\n0.250499 0.994934 0.251660 O\n0.246508 0.747085 0.910540 O\n0.749501 0.505066 0.751660 O\n0.500000 0.746384 0.157298 O\n0.246508 0.752915 0.410540 O\n0.246508 0.247085 0.589460 O\n0.000000 0.766883 0.176835 O\n0.500000 0.246384 0.342702 O\n0.000000 0.500000 0.000000 O\n0.753492 0.252915 0.089460 O\n0.753492 0.747085 0.910540 O\n0.753492 0.247085 0.589460 O\n0.250499 0.494934 0.248340 O\n0.250499 0.505066 0.751660 O\n0.000000 0.233117 0.823165 O\n0.000000 0.733117 0.676835 O\n0.753492 0.752915 0.410540 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.000000 0.266883 0.323165 O\n",
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},
{
"id": "mp-1247230",
"created_at": "2022-09-04T14:41:24.511773Z",
"structure_string": "Ni4 Sn8 N8\n1.0\n7.347798 0.000000 0.000000\n0.000000 3.414582 0.000000\n0.000000 0.000000 12.199104\nNi Sn N\n4 8 8\ndirect\n0.775921 0.250000 0.370799 Ni\n0.275921 0.250000 0.129201 Ni\n0.224079 0.750000 0.629201 Ni\n0.724079 0.750000 0.870799 Ni\n0.636358 0.250000 0.087438 Sn\n0.136358 0.250000 0.412562 Sn\n0.363642 0.750000 0.912562 Sn\n0.863642 0.750000 0.587438 Sn\n0.001110 0.250000 0.846680 Sn\n0.501110 0.250000 0.653320 Sn\n0.998890 0.750000 0.153320 Sn\n0.498890 0.750000 0.346680 Sn\n0.711326 0.250000 0.524754 N\n0.211326 0.250000 0.975246 N\n0.288674 0.750000 0.475246 N\n0.788674 0.750000 0.024754 N\n0.839385 0.250000 0.221166 N\n0.339385 0.250000 0.278834 N\n0.160615 0.750000 0.778834 N\n0.660615 0.750000 0.721166 N\n",
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"volume": 306.07135690904295,
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},
{
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