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{
"id": "mp-23409",
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"structure_string": "Pr24 C12 I34\n1.0\n6.366161 10.189374 0.000000\n-6.366161 10.189374 0.000000\n0.000000 0.300361 19.501521\nPr C I\n24 12 34\ndirect\n0.710891 0.296333 0.020600 Pr\n0.703667 0.289109 0.479400 Pr\n0.289109 0.703667 0.979400 Pr\n0.296333 0.710891 0.520600 Pr\n0.534154 0.548423 0.128031 Pr\n0.451577 0.465846 0.371969 Pr\n0.465846 0.451577 0.871969 Pr\n0.548423 0.534154 0.628031 Pr\n0.899038 0.424052 0.116925 Pr\n0.575948 0.100962 0.383075 Pr\n0.100962 0.575948 0.883075 Pr\n0.424052 0.899038 0.616925 Pr\n0.641438 0.641111 0.949790 Pr\n0.358889 0.358562 0.550210 Pr\n0.358562 0.358889 0.050210 Pr\n0.641111 0.641438 0.449790 Pr\n0.020178 0.076539 0.152232 Pr\n0.923461 0.979822 0.347768 Pr\n0.979822 0.923461 0.847768 Pr\n0.076539 0.020178 0.652232 Pr\n0.808327 0.338168 0.288876 Pr\n0.661832 0.191673 0.211124 Pr\n0.191673 0.661832 0.711124 Pr\n0.338168 0.808327 0.788876 Pr\n0.720967 0.365801 0.149767 C\n0.634199 0.279033 0.350233 C\n0.279033 0.634199 0.850233 C\n0.365801 0.720967 0.649767 C\n0.831324 0.256840 0.152860 C\n0.743160 0.168676 0.347140 C\n0.168676 0.743160 0.847140 C\n0.256840 0.831324 0.652860 C\n0.532826 0.531884 0.988452 C\n0.468116 0.467174 0.511548 C\n0.467174 0.468116 0.011548 C\n0.531884 0.532826 0.488452 C\n0.180323 0.212224 0.101034 I\n0.787776 0.819677 0.398966 I\n0.819677 0.787776 0.898966 I\n0.212224 0.180323 0.601034 I\n0.282730 0.806262 0.137688 I\n0.193738 0.717270 0.362312 I\n0.717270 0.193738 0.862312 I\n0.806262 0.282730 0.637688 I\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.895226 0.396875 0.440074 I\n0.603125 0.104774 0.059926 I\n0.104774 0.603125 0.559926 I\n0.396875 0.895226 0.940074 I\n0.398214 0.904897 0.451081 I\n0.095103 0.601786 0.048919 I\n0.601786 0.095103 0.548919 I\n0.904897 0.398214 0.951081 I\n0.966254 0.498203 0.254170 I\n0.501797 0.033746 0.245830 I\n0.033746 0.501797 0.745830 I\n0.498203 0.966254 0.754170 I\n0.093178 0.112386 0.303143 I\n0.887614 0.906822 0.196857 I\n0.906822 0.887614 0.696857 I\n0.112386 0.093178 0.803143 I\n0.689779 0.708593 0.100237 I\n0.291407 0.310221 0.399763 I\n0.310221 0.291407 0.899763 I\n0.708593 0.689779 0.600237 I\n0.576542 0.625563 0.291986 I\n0.374437 0.423458 0.208014 I\n0.423458 0.374437 0.708014 I\n0.625563 0.576542 0.791986 I\n",
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"updated_at": "2021-11-28T01:36:43.389000Z",
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{
"id": "mp-1194938",
"created_at": "2022-09-04T14:46:55.080422Z",
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{
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"elements": [
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"formula_full": "Hg16 H36 C16 S12 O56 F36",
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"updated_at": "2021-11-28T01:35:17.512000Z",
"spacegroup": 14
},
{
"id": "mp-1199908",
"created_at": "2022-09-04T14:40:23.775174Z",
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},
{
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C\n0.805299 0.769745 0.970030 C\n0.194701 0.269745 0.529970 C\n0.194701 0.230255 0.029970 C\n0.805299 0.730255 0.470030 C\n0.729905 0.658154 0.094622 C\n0.270095 0.158154 0.405378 C\n0.270095 0.341846 0.905378 C\n0.729905 0.841846 0.594622 C\n",
"nsites": 200,
"nelements": 5,
"elements": [
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"Zn",
"Si",
"H",
"C"
],
"chemical_system": "C-H-K-Si-Zn",
"density": 0.9639238711987713,
"density_atomic": 0.07926830989806911,
"volume": 2523.076375126194,
"volume_molar": 7.59716053962025,
"formula_full": "K4 Zn4 Si12 H132 C48",
"formula_reduced": "KZnSi3(H11C4)3",
"formula_anonymous": "ABC3D12E33",
"energy": -1002.50666074,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.439000Z",
"spacegroup": 14
},
{
"id": "mp-1147738",
"created_at": "2022-09-04T14:41:29.563814Z",
"structure_string": "Li32 Zn8 P16 S64\n1.0\n9.534820 0.000000 0.000000\n-0.010954 11.512141 0.000000\n-0.007837 -0.009338 22.981719\nLi Zn P S\n32 8 16 64\ndirect\n0.751705 0.251195 0.998644 Li\n0.747928 0.747580 0.752280 Li\n0.749814 0.250901 0.750116 Li\n0.251159 0.501123 0.870892 Li\n0.243408 0.001856 0.870549 Li\n0.751427 0.259815 0.251970 Li\n0.247908 0.492526 0.374829 Li\n0.249741 0.005343 0.376176 Li\n0.992511 0.750935 0.876542 Li\n0.999674 0.249634 0.874444 Li\n0.492662 0.501992 0.748733 Li\n0.493420 0.000718 0.748853 Li\n0.992148 0.249912 0.376841 Li\n0.508202 0.498682 0.500560 Li\n0.015358 0.248711 0.126302 Li\n0.499528 0.502833 0.249900 Li\n0.003225 0.999769 0.002062 Li\n0.006869 0.500672 0.000869 Li\n0.001371 0.000158 0.749501 Li\n0.004644 0.500933 0.750545 Li\n0.502181 0.748987 0.875586 Li\n0.497438 0.247302 0.872614 Li\n0.990724 0.999367 0.499717 Li\n0.998029 0.498872 0.501287 Li\n0.495231 0.745866 0.623816 Li\n0.500837 0.251782 0.623356 Li\n0.994324 0.998205 0.248413 Li\n0.004799 0.497790 0.248874 Li\n0.507993 0.749192 0.375505 Li\n0.512276 0.254256 0.376992 Li\n0.499249 0.751415 0.127249 Li\n0.491175 0.252470 0.125279 Li\n0.006716 0.749284 0.624286 Zn\n0.007305 0.251127 0.624590 Zn\n0.985399 0.746721 0.373607 Zn\n0.504844 0.000655 0.501170 Zn\n0.998272 0.748467 0.124544 Zn\n0.496852 0.999760 0.250569 Zn\n0.501036 0.500581 0.000426 Zn\n0.499898 0.999318 0.000228 Zn\n0.752483 0.997211 0.874943 P\n0.746632 0.493595 0.875411 P\n0.751190 0.005019 0.625428 P\n0.753393 0.501578 0.626985 P\n0.249296 0.755286 0.750809 P\n0.249708 0.254173 0.750231 P\n0.745719 0.998584 0.371782 P\n0.753274 0.500764 0.376101 P\n0.248114 0.751140 0.500359 P\n0.250437 0.242689 0.497501 P\n0.748288 0.001058 0.122283 P\n0.751555 0.503561 0.126414 P\n0.247074 0.753765 0.253194 P\n0.250653 0.247919 0.250594 P\n0.251183 0.744959 0.000048 P\n0.251441 0.248688 0.997908 P\n0.629857 0.894973 0.069466 S\n0.633517 0.395332 0.069554 S\n0.627040 0.895900 0.822496 S\n0.626795 0.391860 0.821211 S\n0.135634 0.644049 0.944817 S\n0.134898 0.142934 0.944429 S\n0.638889 0.897325 0.570683 S\n0.641434 0.397941 0.573747 S\n0.128259 0.648828 0.697958 S\n0.127984 0.147766 0.697589 S\n0.631505 0.891948 0.317382 S\n0.634598 0.397304 0.320541 S\n0.128121 0.648434 0.443444 S\n0.127891 0.138797 0.445359 S\n0.132838 0.650901 0.196975 S\n0.134927 0.140588 0.199775 S\n0.867120 0.601958 0.824593 S\n0.865702 0.107392 0.822332 S\n0.872809 0.609059 0.574596 S\n0.869472 0.111787 0.573350 S\n0.369230 0.354272 0.697845 S\n0.368090 0.855277 0.697976 S\n0.867123 0.607811 0.319566 S\n0.864724 0.107051 0.320906 S\n0.367255 0.354235 0.447149 S\n0.368524 0.862392 0.447278 S\n0.869968 0.607927 0.071949 S\n0.865839 0.111663 0.072400 S\n0.371099 0.352671 0.200470 S\n0.359009 0.863588 0.199588 S\n0.374504 0.358723 0.945301 S\n0.367465 0.859282 0.947520 S\n0.626067 0.104517 0.928402 S\n0.629807 0.601378 0.928908 S\n0.633381 0.106327 0.679728 S\n0.637752 0.606700 0.681243 S\n0.125779 0.856906 0.804607 S\n0.130126 0.357791 0.804502 S\n0.635581 0.102223 0.429147 S\n0.632434 0.604306 0.426981 S\n0.129858 0.857779 0.552946 S\n0.138433 0.349539 0.553088 S\n0.629658 0.104791 0.179034 S\n0.633579 0.605739 0.177730 S\n0.124554 0.859147 0.307199 S\n0.131536 0.350604 0.305257 S\n0.138685 0.850642 0.055299 S\n0.138717 0.351695 0.051270 S\n0.867834 0.897123 0.928752 S\n0.870200 0.392012 0.928498 S\n0.869442 0.890715 0.677001 S\n0.876651 0.390964 0.679437 S\n0.365554 0.645515 0.803506 S\n0.363278 0.142135 0.802626 S\n0.859728 0.889334 0.425084 S\n0.870673 0.396411 0.427833 S\n0.360065 0.641629 0.549897 S\n0.368526 0.137682 0.551507 S\n0.861519 0.890237 0.174591 S\n0.868966 0.390937 0.175770 S\n0.363659 0.645754 0.304415 S\n0.375526 0.140504 0.305664 S\n0.370552 0.640046 0.052733 S\n0.372042 0.142238 0.050393 S\n",
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"elements": [
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"P",
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],
"chemical_system": "Li-P-S-Zn",
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"density_atomic": 0.04756966981134874,
"volume": 2522.6157859807445,
"volume_molar": 12.659622788811731,
"formula_full": "Li32 Zn8 P16 S64",
"formula_reduced": "Li4Zn(PS4)2",
"formula_anonymous": "AB2C4D8",
"energy": -550.39475507,
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"updated_at": "2021-11-28T01:35:22.260000Z",
"spacegroup": 1
}
]
}