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{
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{
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{
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"structure_string": "Tc4 C20 O20\n1.0\n3.622039 9.026197 0.000000\n-3.622039 9.026197 0.000000\n0.000000 8.799921 11.854283\nTc C O\n4 20 20\ndirect\n0.699831 0.159724 0.222971 Tc\n0.159724 0.699831 0.722971 Tc\n0.840276 0.300169 0.277029 Tc\n0.300169 0.840276 0.777029 Tc\n0.264782 0.043078 0.625567 C\n0.690333 0.371977 0.074872 C\n0.413787 0.377934 0.293325 C\n0.400888 0.924967 0.804198 C\n0.628023 0.309667 0.425128 C\n0.993784 0.958550 0.151191 C\n0.956922 0.735218 0.874433 C\n0.599112 0.075033 0.195802 C\n0.043078 0.264782 0.125567 C\n0.924967 0.400888 0.304198 C\n0.958550 0.993784 0.651191 C\n0.309667 0.628023 0.925128 C\n0.622066 0.586213 0.206675 C\n0.586213 0.622066 0.706675 C\n0.735218 0.956922 0.374433 C\n0.006216 0.041450 0.848809 C\n0.377934 0.413787 0.793325 C\n0.041450 0.006216 0.348809 C\n0.371977 0.690333 0.574872 C\n0.075033 0.599112 0.695802 C\n0.756175 0.838450 0.462043 O\n0.308954 0.509627 0.012414 O\n0.161550 0.243825 0.037957 O\n0.838450 0.756175 0.962043 O\n0.844255 0.161796 0.605396 O\n0.691046 0.490373 0.987586 O\n0.977293 0.464437 0.316330 O\n0.022707 0.535563 0.683670 O\n0.464437 0.977293 0.816330 O\n0.751619 0.493298 0.668467 O\n0.161796 0.844255 0.105396 O\n0.243825 0.161550 0.537957 O\n0.509627 0.308954 0.512414 O\n0.535563 0.022707 0.183670 O\n0.838204 0.155745 0.894604 O\n0.493298 0.751619 0.168467 O\n0.506702 0.248381 0.831533 O\n0.248381 0.506702 0.331533 O\n0.490373 0.691046 0.487586 O\n0.155745 0.838204 0.394604 O\n",
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{
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{
"id": "mp-754065",
"created_at": "2022-09-04T14:39:28.889972Z",
"structure_string": "Hg1 Sb2 O6\n1.0\n2.679226 -4.640555 0.000000\n2.679226 4.640555 0.000000\n0.000000 0.000000 5.052976\nHg Sb O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Hg\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n0.000000 0.628977 0.718433 O\n0.000000 0.371023 0.281567 O\n0.371023 0.371023 0.718433 O\n0.628977 0.628977 0.281567 O\n0.371023 0.000000 0.281567 O\n0.628977 0.000000 0.718433 O\n",
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{
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"structure_string": "Na8 H8 C4 O16\n1.0\n5.281937 0.000000 0.000000\n0.000000 6.489077 0.000000\n0.000000 0.000000 10.777068\nNa H C O\n8 8 4 16\ndirect\n0.860465 0.999793 0.693156 Na\n0.139535 0.499793 0.306844 Na\n0.860465 0.499793 0.806844 Na\n0.139535 0.999793 0.193156 Na\n0.378100 0.064379 0.501195 Na\n0.621900 0.564379 0.498805 Na\n0.378100 0.564379 0.998805 Na\n0.621900 0.064379 0.001195 Na\n0.837366 0.147902 0.433653 H\n0.162634 0.647902 0.566347 H\n0.837366 0.647902 0.066347 H\n0.162634 0.147902 0.933653 H\n0.899770 0.917841 0.409430 H\n0.100230 0.417841 0.590570 H\n0.899770 0.417841 0.090570 H\n0.100230 0.917841 0.909430 H\n0.398014 0.785465 0.754910 C\n0.601986 0.285465 0.245090 C\n0.398014 0.285465 0.745090 C\n0.601986 0.785465 0.254910 C\n0.453034 0.798788 0.637512 O\n0.546966 0.298788 0.362488 O\n0.453034 0.298788 0.862488 O\n0.546966 0.798788 0.137512 O\n0.575369 0.796909 0.837499 O\n0.424631 0.296909 0.162501 O\n0.575369 0.296909 0.662501 O\n0.424631 0.796909 0.337499 O\n0.162157 0.760560 0.788754 O\n0.837843 0.260560 0.211246 O\n0.162157 0.260560 0.711246 O\n0.837843 0.760560 0.288754 O\n0.931750 0.032163 0.470936 O\n0.068250 0.532163 0.529064 O\n0.931750 0.532163 0.029064 O\n0.068250 0.032163 0.970936 O\n",
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{
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{
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"structure_string": "Li8 Cr6 Fe2 O16\n1.0\n5.122627 0.000000 0.000000\n2.531695 7.359401 0.000000\n0.852788 0.903257 7.683446\nLi Cr Fe O\n8 6 2 16\ndirect\n0.496435 0.564262 0.812417 Li\n0.497758 0.313544 0.563192 Li\n0.503565 0.435738 0.187583 Li\n0.501888 0.936428 0.688735 Li\n0.498112 0.063572 0.311265 Li\n0.502458 0.186271 0.939572 Li\n0.502242 0.686456 0.436808 Li\n0.497542 0.813729 0.060428 Li\n0.999642 0.247679 0.752582 Cr\n0.000023 0.373938 0.374011 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.999977 0.626062 0.625989 Cr\n0.000358 0.752321 0.247418 Cr\n0.999895 0.123931 0.123949 Fe\n0.000105 0.876069 0.876051 Fe\n0.226592 0.410788 0.782587 O\n0.774011 0.463082 0.593518 O\n0.225989 0.536918 0.406482 O\n0.775902 0.085475 0.720577 O\n0.226553 0.161072 0.532714 O\n0.223381 0.282635 0.155939 O\n0.775840 0.211915 0.338550 O\n0.224160 0.788085 0.661450 O\n0.224098 0.914525 0.279423 O\n0.775427 0.335777 0.970578 O\n0.773447 0.838928 0.467286 O\n0.221543 0.033729 0.911121 O\n0.778457 0.966271 0.088879 O\n0.224573 0.664223 0.029422 O\n0.773408 0.589212 0.217413 O\n0.776619 0.717365 0.844061 O\n",
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"structure_string": "Mn12 O14 F10\n1.0\n4.608287 0.000000 0.000000\n0.111156 5.637582 0.000000\n0.115485 0.063069 15.301754\nMn O F\n12 14 10\ndirect\n0.026959 0.167272 0.412820 Mn\n0.996925 0.845161 0.241539 Mn\n0.006283 0.155884 0.074562 Mn\n0.016248 0.165510 0.748665 Mn\n0.039347 0.851357 0.582647 Mn\n0.048473 0.844499 0.911713 Mn\n0.485251 0.348142 0.589782 Mn\n0.485386 0.355184 0.924231 Mn\n0.507814 0.346228 0.257787 Mn\n0.500433 0.651624 0.086538 Mn\n0.494185 0.644141 0.422083 Mn\n0.485720 0.630302 0.750515 Mn\n0.218628 0.109682 0.301762 O\n0.221288 0.114130 0.638183 O\n0.234522 0.117206 0.967880 O\n0.217353 0.886995 0.132280 O\n0.231510 0.892567 0.471176 O\n0.238398 0.881864 0.802756 O\n0.283233 0.398728 0.482307 O\n0.277052 0.609025 0.644742 O\n0.279095 0.395569 0.813294 O\n0.276417 0.611191 0.976946 O\n0.720046 0.381601 0.026963 O\n0.714134 0.616233 0.196076 O\n0.726876 0.385945 0.364084 O\n0.718660 0.379669 0.694865 O\n0.255367 0.380055 0.151692 F\n0.236840 0.610415 0.312088 F\n0.760347 0.620456 0.534669 F\n0.740304 0.620119 0.857586 F\n0.751003 0.115700 0.179897 F\n0.760235 0.122824 0.526524 F\n0.749144 0.877177 0.357331 F\n0.774001 0.873145 0.011687 F\n0.764500 0.123379 0.860009 F\n0.758026 0.871022 0.692321 F\n",
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],
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},
{
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"structure_string": "Sr2 Zr2 P4 O16\n1.0\n5.191912 0.000000 0.000000\n-0.045261 7.851770 0.000000\n-0.837651 -0.326616 7.976975\nSr Zr P O\n2 2 4 16\ndirect\n0.698817 0.522902 0.768072 Sr\n0.301183 0.477098 0.231928 Sr\n0.338562 0.974065 0.277004 Zr\n0.661438 0.025935 0.722996 Zr\n0.200178 0.789098 0.876953 P\n0.216034 0.249994 0.627750 P\n0.783966 0.750006 0.372250 P\n0.799822 0.210902 0.123047 P\n0.689020 0.915882 0.467006 O\n0.310980 0.084118 0.532994 O\n0.951831 0.832272 0.761469 O\n0.048169 0.167728 0.238531 O\n0.228264 0.917050 0.027968 O\n0.771736 0.082950 0.972032 O\n0.810223 0.397672 0.076496 O\n0.069173 0.774801 0.333789 O\n0.588678 0.759547 0.209658 O\n0.411322 0.240453 0.790342 O\n0.738005 0.587022 0.458904 O\n0.930827 0.225199 0.666211 O\n0.561841 0.186126 0.225180 O\n0.261995 0.412978 0.541096 O\n0.189777 0.602328 0.923504 O\n0.438159 0.813874 0.774820 O\n",
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"elements": [
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],
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"density_atomic": 0.07380369722310538,
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"formula_full": "Sr2 Zr2 P4 O16",
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},
{
"id": "mp-760046",
"created_at": "2022-09-04T14:39:28.849429Z",
"structure_string": "Li2 P2 H42 S6 N14\n1.0\n7.252084 0.000000 0.000000\n2.030210 7.132601 0.000000\n0.202768 0.490917 13.309498\nLi P H S N\n2 2 42 6 14\ndirect\n0.435311 0.220928 0.091023 Li\n0.564689 0.779072 0.908977 Li\n0.043582 0.809399 0.697536 P\n0.956418 0.190601 0.302464 P\n0.087335 0.280728 0.056232 H\n0.178462 0.150038 0.961071 H\n0.044603 0.705814 0.467465 H\n0.063415 0.745481 0.341176 H\n0.109558 0.521780 0.391018 H\n0.158364 0.374210 0.953589 H\n0.365681 0.043337 0.790411 H\n0.267918 0.553266 0.176838 H\n0.320414 0.370827 0.254075 H\n0.268620 0.654832 0.409627 H\n0.229347 0.757599 0.934203 H\n0.193755 0.930563 0.566607 H\n0.264043 0.837218 0.044086 H\n0.346804 0.613475 0.022363 H\n0.388510 0.400996 0.630541 H\n0.472030 0.148090 0.868051 H\n0.447901 0.338212 0.514360 H\n0.351243 0.801054 0.649938 H\n0.521186 0.186050 0.607577 H\n0.492957 0.466054 0.214596 H\n0.599697 0.027329 0.777471 H\n0.400303 0.972671 0.222529 H\n0.507043 0.533946 0.785404 H\n0.478814 0.813950 0.392423 H\n0.648757 0.198946 0.350062 H\n0.552099 0.661788 0.485640 H\n0.527970 0.851910 0.131949 H\n0.611490 0.599004 0.369459 H\n0.653196 0.386525 0.977637 H\n0.735957 0.162782 0.955914 H\n0.806245 0.069437 0.433393 H\n0.770653 0.242401 0.065797 H\n0.731380 0.345168 0.590373 H\n0.679586 0.629173 0.745925 H\n0.732082 0.446734 0.823162 H\n0.634319 0.956663 0.209589 H\n0.841636 0.625790 0.046411 H\n0.890442 0.478220 0.608982 H\n0.936585 0.254519 0.658824 H\n0.955397 0.294186 0.532535 H\n0.821538 0.849962 0.038929 H\n0.912665 0.719272 0.943768 H\n0.183216 0.174222 0.396678 S\n0.005619 0.968801 0.209762 S\n0.134065 0.558079 0.772259 S\n0.865935 0.441921 0.227741 S\n0.994381 0.031199 0.790238 S\n0.816784 0.825778 0.603322 S\n0.192759 0.259274 0.002208 N\n0.120159 0.656235 0.402695 N\n0.224540 0.813537 0.614354 N\n0.371693 0.431664 0.192998 N\n0.491583 0.029444 0.828242 N\n0.328225 0.744787 0.990428 N\n0.497697 0.324664 0.586501 N\n0.502303 0.675336 0.413499 N\n0.671775 0.255213 0.009572 N\n0.508417 0.970556 0.171758 N\n0.628307 0.568336 0.807002 N\n0.775460 0.186463 0.385646 N\n0.879841 0.343765 0.597305 N\n0.807241 0.740726 0.997792 N\n",
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"volume": 688.4500428061036,
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"formula_full": "Li2 P2 H42 S6 N14",
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"energy": -334.01483395,
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}
]
}