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{
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{
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{
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"structure_string": "P8 O20\n1.0\n7.970192 0.246054 0.681952\n0.646732 7.947719 0.681952\n0.258761 0.246054 7.995128\nP O\n8 20\ndirect\n0.345721 0.127697 0.078056 P\n0.127697 0.078056 0.345721 P\n0.078056 0.345721 0.127697 P\n0.950743 0.950743 0.950743 P\n0.578056 0.627697 0.845721 P\n0.627697 0.845721 0.578056 P\n0.450743 0.450743 0.450743 P\n0.845721 0.578056 0.627697 P\n0.606247 0.399091 0.164989 O\n0.252678 0.252678 0.252678 O\n0.332258 0.576345 0.323025 O\n0.664989 0.899091 0.106247 O\n0.899091 0.106247 0.664989 O\n0.076345 0.832258 0.823025 O\n0.475544 0.742619 0.692986 O\n0.106247 0.664989 0.899091 O\n0.752678 0.752678 0.752678 O\n0.192986 0.242619 0.975544 O\n0.576345 0.323025 0.332258 O\n0.832258 0.823025 0.076345 O\n0.692986 0.475544 0.742619 O\n0.164989 0.606247 0.399091 O\n0.399091 0.164989 0.606247 O\n0.823025 0.076345 0.832258 O\n0.975544 0.192986 0.242619 O\n0.242619 0.975544 0.192986 O\n0.742619 0.692986 0.475544 O\n0.323025 0.332258 0.576345 O\n",
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{
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"created_at": "2022-09-04T14:44:55.199826Z",
"structure_string": "K8 Sn4 O12\n1.0\n5.842665 0.000000 0.000000\n0.000000 7.135220 0.000000\n0.000000 0.000000 10.544657\nK Sn O\n8 4 12\ndirect\n0.235625 0.885060 0.911895 K\n0.764375 0.114940 0.088105 K\n0.235625 0.885060 0.588105 K\n0.735625 0.614940 0.911895 K\n0.264375 0.385060 0.088105 K\n0.764375 0.114940 0.411895 K\n0.735625 0.614940 0.588105 K\n0.264375 0.385060 0.411895 K\n0.727306 0.659912 0.250000 Sn\n0.227306 0.840088 0.250000 Sn\n0.772694 0.159912 0.750000 Sn\n0.272694 0.340088 0.750000 Sn\n0.989088 0.724355 0.121036 O\n0.489088 0.775645 0.378964 O\n0.510912 0.224355 0.878964 O\n0.010912 0.275645 0.621036 O\n0.010912 0.275645 0.878964 O\n0.510912 0.224355 0.621036 O\n0.489088 0.775645 0.121036 O\n0.989088 0.724355 0.378964 O\n0.347403 0.607511 0.750000 O\n0.652597 0.392489 0.250000 O\n0.152597 0.107511 0.250000 O\n0.847403 0.892489 0.750000 O\n",
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{
"id": "mp-27483",
"created_at": "2022-09-04T14:44:51.508144Z",
"structure_string": "Li40 Tl8 O32\n1.0\n13.421357 0.000000 0.000000\n0.000000 13.421357 0.000000\n0.000000 0.000000 4.790538\nLi Tl O\n40 8 32\ndirect\n0.870545 0.129455 0.500000 Li\n0.629455 0.629455 0.000000 Li\n0.370545 0.370545 0.000000 Li\n0.129455 0.870545 0.500000 Li\n0.629455 0.370545 0.000000 Li\n0.870545 0.870545 0.500000 Li\n0.129455 0.129455 0.500000 Li\n0.370545 0.629455 0.000000 Li\n0.891465 0.360047 0.563456 Li\n0.108535 0.639953 0.563456 Li\n0.139953 0.391465 0.063456 Li\n0.860047 0.608535 0.063456 Li\n0.360047 0.891465 0.436544 Li\n0.391465 0.139953 0.936544 Li\n0.608535 0.860047 0.936544 Li\n0.639953 0.108535 0.436544 Li\n0.608535 0.139953 0.936544 Li\n0.391465 0.860047 0.936544 Li\n0.360047 0.108535 0.436544 Li\n0.761536 0.238464 0.000000 Li\n0.139953 0.608535 0.063456 Li\n0.108535 0.360047 0.563456 Li\n0.891465 0.639953 0.563456 Li\n0.860047 0.391465 0.063456 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.905970 Li\n0.500000 0.000000 0.405970 Li\n0.000000 0.500000 0.594030 Li\n0.000000 0.500000 0.094030 Li\n0.261536 0.738464 0.500000 Li\n0.238464 0.238464 0.000000 Li\n0.761536 0.761536 0.000000 Li\n0.738464 0.261536 0.500000 Li\n0.238464 0.761536 0.000000 Li\n0.261536 0.261536 0.500000 Li\n0.738464 0.738464 0.500000 Li\n0.639953 0.891465 0.436544 Li\n0.227537 0.000000 0.963148 Tl\n0.772463 0.000000 0.963148 Tl\n0.500000 0.727537 0.463148 Tl\n0.500000 0.272463 0.463148 Tl\n0.000000 0.227537 0.036852 Tl\n0.727537 0.500000 0.536852 Tl\n0.272463 0.500000 0.536852 Tl\n0.000000 0.772463 0.036852 Tl\n0.260046 0.864590 0.721889 O\n0.739954 0.135410 0.721889 O\n0.635410 0.760046 0.221889 O\n0.364590 0.239954 0.221889 O\n0.864590 0.260046 0.278111 O\n0.760046 0.635410 0.778111 O\n0.239954 0.364590 0.778111 O\n0.135410 0.739954 0.278111 O\n0.239954 0.635410 0.778111 O\n0.760046 0.364590 0.778111 O\n0.864590 0.739954 0.278111 O\n0.135410 0.260046 0.278111 O\n0.635410 0.239954 0.221889 O\n0.739954 0.864590 0.721889 O\n0.260046 0.135410 0.721889 O\n0.364590 0.760046 0.221889 O\n0.114528 0.000000 0.272953 O\n0.885472 0.000000 0.272953 O\n0.500000 0.614528 0.772953 O\n0.500000 0.385472 0.772953 O\n0.000000 0.383938 0.837218 O\n0.614528 0.500000 0.227047 O\n0.385472 0.500000 0.227047 O\n0.000000 0.885472 0.727047 O\n0.616062 0.000000 0.162782 O\n0.383938 0.000000 0.162782 O\n0.500000 0.116062 0.662782 O\n0.500000 0.883938 0.662782 O\n0.000000 0.616062 0.837218 O\n0.116062 0.500000 0.337218 O\n0.883938 0.500000 0.337218 O\n0.000000 0.114528 0.727047 O\n",
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{
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{
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{
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"structure_string": "Zn50 S50\n1.0\n12.311392 0.849521 0.332694\n0.828394 15.298600 0.796408\n0.285984 0.781466 13.385105\nZn S\n50 50\ndirect\n0.446879 0.902803 0.836750 Zn\n0.448883 0.252349 0.101036 Zn\n0.669199 0.046606 0.937017 Zn\n0.668535 0.325693 0.935201 Zn\n0.059395 0.329773 0.300818 Zn\n0.759559 0.261263 0.569030 Zn\n0.631699 0.840544 0.601994 Zn\n0.902928 0.968620 0.101374 Zn\n0.315676 0.100303 0.598469 Zn\n0.594245 0.783132 0.883048 Zn\n0.616493 0.458160 0.549231 Zn\n0.655246 0.072163 0.190800 Zn\n0.608356 0.577344 0.022063 Zn\n0.976235 0.027931 0.904226 Zn\n0.235063 0.627238 0.934338 Zn\n0.599123 0.405567 0.289506 Zn\n0.118505 0.975702 0.419459 Zn\n0.102161 0.694875 0.211010 Zn\n0.936259 0.058581 0.378882 Zn\n0.190756 0.007736 0.706929 Zn\n0.895006 0.405089 0.898062 Zn\n0.749771 0.232065 0.756931 Zn\n0.798846 0.366402 0.321335 Zn\n0.628655 0.059694 0.474348 Zn\n0.285868 0.111800 0.937773 Zn\n0.241421 0.762950 0.640637 Zn\n0.916534 0.769334 0.725904 Zn\n0.534197 0.746104 0.146722 Zn\n0.842237 0.979269 0.617666 Zn\n0.495808 0.255034 0.802686 Zn\n0.303391 0.821243 0.306402 Zn\n0.974759 0.437092 0.520744 Zn\n0.083760 0.641071 0.506816 Zn\n0.314951 0.261332 0.334053 Zn\n0.194234 0.228104 0.161339 Zn\n0.446813 0.904712 0.430099 Zn\n0.668045 0.249649 0.324017 Zn\n0.538024 0.531029 0.797123 Zn\n0.178587 0.191731 0.699821 Zn\n0.356545 0.508541 0.560234 Zn\n0.485840 0.585409 0.281264 Zn\n0.413194 0.741182 0.819522 Zn\n0.238900 0.389580 0.562735 Zn\n0.978572 0.554167 0.334386 Zn\n0.932351 0.226065 0.668927 Zn\n0.165533 0.860488 0.947610 Zn\n0.995872 0.632022 0.028241 Zn\n0.783932 0.627872 0.828481 Zn\n0.168187 0.306255 0.907496 Zn\n0.994758 0.842657 0.578370 Zn\n0.625414 0.129651 0.795576 S\n0.079179 0.970713 0.039275 S\n0.407720 0.272426 0.475551 S\n0.837521 0.267641 0.906375 S\n0.065069 0.326846 0.648243 S\n0.133280 0.189799 0.018646 S\n0.306249 0.337351 0.174525 S\n0.668156 0.715000 0.029481 S\n0.826514 0.028642 0.234567 S\n0.714967 0.500466 0.886481 S\n0.514194 0.567047 0.634267 S\n0.450338 0.764115 0.640943 S\n0.543798 0.184356 0.247459 S\n0.439233 0.605358 0.917860 S\n0.220751 0.623667 0.608993 S\n0.761945 0.155902 0.448907 S\n0.404732 0.909468 0.624439 S\n0.315822 0.643064 0.207315 S\n0.221782 0.760280 0.818564 S\n0.716586 0.762842 0.739309 S\n0.131839 0.504052 0.989565 S\n0.604478 0.330249 0.671073 S\n0.032011 0.098736 0.756556 S\n0.156225 0.191180 0.330702 S\n0.345457 0.771632 0.147788 S\n0.279180 0.978410 0.864777 S\n0.491045 0.476048 0.416850 S\n0.922339 0.593440 0.496517 S\n0.492034 0.336120 0.945888 S\n0.798052 0.399941 0.488150 S\n0.073593 0.445216 0.869625 S\n0.947312 0.660320 0.860369 S\n0.581473 0.706859 0.311018 S\n0.921222 0.367218 0.196694 S\n0.138340 0.747167 0.360943 S\n0.109660 0.437744 0.388481 S\n0.550826 0.016826 0.072848 S\n0.825161 0.954650 0.949525 S\n0.305336 0.233579 0.806472 S\n0.448654 0.748035 0.405883 S\n0.539724 0.493033 0.152106 S\n0.530014 0.967542 0.683411 S\n0.295452 0.965530 0.340120 S\n0.405383 0.105458 0.070679 S\n0.632977 0.915275 0.442290 S\n0.133380 0.726222 0.040894 S\n0.159000 0.909437 0.593721 S\n0.016759 0.851505 0.396279 S\n0.473327 0.146818 0.538771 S\n0.933873 0.644471 0.195899 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
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],
"chemical_system": "S-Zn",
"density": 3.2334153750489234,
"density_atomic": 0.039953387633260035,
"volume": 2502.9166717455746,
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"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
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"updated_at": "2021-11-28T01:36:47.116000Z",
"spacegroup": 1
},
{
"id": "mp-1213630",
"created_at": "2022-09-04T14:44:53.469489Z",
"structure_string": "In4 H10 Se6 O24\n1.0\n6.106440 0.000000 0.000000\n-3.018506 10.975009 0.000000\n-0.392554 -0.384906 11.714729\nIn H Se O\n4 10 6 24\ndirect\n0.000000 0.000000 0.500000 In\n0.707631 0.395869 0.266110 In\n0.292369 0.604131 0.733890 In\n0.000000 0.000000 0.000000 In\n0.223328 0.586666 0.091271 H\n0.776672 0.413334 0.908729 H\n0.296113 0.549806 0.395884 H\n0.703887 0.450194 0.604116 H\n0.395743 0.996969 0.162318 H\n0.604257 0.003031 0.837682 H\n0.857736 0.099777 0.545359 H\n0.142264 0.900223 0.454641 H\n0.933377 0.514211 0.238743 H\n0.066623 0.485789 0.761257 H\n0.736720 0.103216 0.239557 Se\n0.263280 0.896784 0.760443 Se\n0.413731 0.311335 0.513114 Se\n0.586269 0.688665 0.486886 Se\n0.459582 0.300058 0.992274 Se\n0.540418 0.699942 0.007726 Se\n0.777303 0.645385 0.415649 O\n0.222697 0.354615 0.584351 O\n0.779213 0.230385 0.323564 O\n0.220787 0.769615 0.676436 O\n0.807076 0.136957 0.107543 O\n0.192924 0.863043 0.892457 O\n0.435223 0.039010 0.237607 O\n0.564777 0.960990 0.762393 O\n0.861718 0.006751 0.297846 O\n0.138282 0.993249 0.702154 O\n0.370754 0.154685 0.953280 O\n0.629246 0.845315 0.046720 O\n0.454086 0.391968 0.389242 O\n0.545914 0.608032 0.610758 O\n0.672266 0.608317 0.067444 O\n0.327734 0.391683 0.932556 O\n0.381763 0.165286 0.489253 O\n0.618237 0.834714 0.510747 O\n0.243160 0.654720 0.039136 O\n0.756840 0.345280 0.960864 O\n0.685209 0.362340 0.587814 O\n0.314791 0.637660 0.412186 O\n0.459462 0.309432 0.137063 O\n0.540538 0.690568 0.862937 O\n",
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"formula_full": "In4 H10 Se6 O24",
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},
{
"id": "mp-15526",
"created_at": "2022-09-04T14:44:53.488746Z",
"structure_string": "Sr8 V8 Zn8 P16 O72\n1.0\n9.146868 0.000000 0.000000\n0.000000 9.261475 0.000000\n0.000000 0.000000 17.725251\nSr V Zn P O\n8 8 8 16 72\ndirect\n0.067752 0.361989 0.100166 Sr\n0.567752 0.638011 0.399834 Sr\n0.432248 0.861989 0.899834 Sr\n0.932248 0.138011 0.600166 Sr\n0.932248 0.638011 0.899834 Sr\n0.432248 0.361989 0.600166 Sr\n0.567752 0.138011 0.100166 Sr\n0.067752 0.861989 0.399834 Sr\n0.754811 0.494383 0.211065 V\n0.254811 0.505617 0.288935 V\n0.745189 0.994383 0.788935 V\n0.245189 0.005617 0.711065 V\n0.245189 0.505617 0.788935 V\n0.745189 0.494383 0.711065 V\n0.254811 0.005617 0.211065 V\n0.754811 0.994383 0.288935 V\n0.071915 0.305502 0.436238 Zn\n0.571915 0.694498 0.063762 Zn\n0.428085 0.805502 0.563762 Zn\n0.928085 0.194498 0.936238 Zn\n0.928085 0.694498 0.563762 Zn\n0.428085 0.305502 0.936238 Zn\n0.571915 0.194498 0.436238 Zn\n0.071915 0.805502 0.063762 Zn\n0.234057 0.070211 0.011918 P\n0.734057 0.929789 0.488082 P\n0.265943 0.570211 0.988082 P\n0.765943 0.429789 0.511918 P\n0.765943 0.929789 0.988082 P\n0.265943 0.070211 0.511918 P\n0.734057 0.429789 0.011918 P\n0.234057 0.570211 0.488082 P\n0.504346 0.255759 0.271938 P\n0.004346 0.744241 0.228062 P\n0.995654 0.755759 0.728062 P\n0.495654 0.244241 0.771938 P\n0.495654 0.744241 0.728062 P\n0.995654 0.255759 0.771938 P\n0.004346 0.244241 0.271938 P\n0.504346 0.755759 0.228062 P\n0.415588 0.360139 0.321724 O\n0.915588 0.639861 0.178276 O\n0.084412 0.860139 0.678276 O\n0.584412 0.139861 0.821724 O\n0.584412 0.639861 0.678276 O\n0.084412 0.360139 0.821724 O\n0.915588 0.139861 0.321724 O\n0.415588 0.860139 0.178276 O\n0.601951 0.334154 0.213636 O\n0.101951 0.665846 0.286364 O\n0.898049 0.834154 0.786364 O\n0.398049 0.165846 0.713636 O\n0.398049 0.665846 0.786364 O\n0.898049 0.334154 0.713636 O\n0.101951 0.165846 0.213636 O\n0.601951 0.834154 0.286364 O\n0.190277 0.915423 0.989127 O\n0.690277 0.084577 0.510873 O\n0.309723 0.415423 0.010873 O\n0.809723 0.584577 0.489127 O\n0.809723 0.084577 0.010873 O\n0.309723 0.915423 0.489127 O\n0.690277 0.584577 0.989127 O\n0.190277 0.415423 0.510873 O\n0.598647 0.158204 0.327958 O\n0.098647 0.841796 0.172042 O\n0.901353 0.658204 0.672042 O\n0.736492 0.543835 0.300134 O\n0.401353 0.341796 0.827958 O\n0.901353 0.158204 0.827958 O\n0.098647 0.341796 0.327958 O\n0.598647 0.658204 0.172042 O\n0.377405 0.104943 0.966898 O\n0.877405 0.895057 0.533102 O\n0.122595 0.604943 0.033102 O\n0.622595 0.395057 0.466898 O\n0.622595 0.895057 0.033102 O\n0.122595 0.104943 0.466898 O\n0.877405 0.395057 0.966898 O\n0.377405 0.604943 0.533102 O\n0.227621 0.080801 0.596897 O\n0.727621 0.919199 0.903103 O\n0.272379 0.580801 0.403103 O\n0.772379 0.419199 0.096897 O\n0.772379 0.919199 0.403103 O\n0.272379 0.080801 0.096897 O\n0.727621 0.419199 0.596897 O\n0.227621 0.580801 0.903103 O\n0.912279 0.846562 0.277714 O\n0.412279 0.153438 0.222286 O\n0.587721 0.346562 0.722286 O\n0.087721 0.653438 0.777714 O\n0.087721 0.153438 0.722286 O\n0.587721 0.846562 0.777714 O\n0.412279 0.653438 0.277714 O\n0.912279 0.346562 0.222286 O\n0.111999 0.680421 0.505712 O\n0.611999 0.319579 0.994288 O\n0.388001 0.180421 0.494288 O\n0.888001 0.819579 0.005712 O\n0.888001 0.319579 0.494288 O\n0.388001 0.680421 0.005712 O\n0.611999 0.819579 0.505712 O\n0.111999 0.180421 0.994288 O\n0.736492 0.043835 0.199866 O\n0.236492 0.956165 0.300134 O\n0.763508 0.543835 0.800134 O\n0.263508 0.456165 0.699866 O\n0.263508 0.956165 0.800134 O\n0.763508 0.043835 0.699866 O\n0.236492 0.456165 0.199866 O\n0.401353 0.841796 0.672042 O\n",
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],
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"formula_full": "Sr8 V8 Zn8 P16 O72",
"formula_reduced": "SrVZnP2O9",
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"energy": -849.1789325699999,
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"updated_at": "2021-11-28T01:36:42.693000Z",
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}
]
}