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{
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{
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{
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"structure_string": "Na12 As4 H72 Se16 O36\n1.0\n12.224363 0.000000 0.000000\n0.000000 12.224363 0.000000\n0.000000 0.000000 12.224363\nNa As H Se O\n12 4 72 16 36\ndirect\n0.399807 0.100193 0.899807 Na\n0.100193 0.899807 0.399807 Na\n0.899807 0.399807 0.100193 Na\n0.600193 0.600193 0.600193 Na\n0.550612 0.949388 0.050612 Na\n0.949388 0.050612 0.550612 Na\n0.050612 0.550612 0.949388 Na\n0.291774 0.291774 0.291774 Na\n0.449388 0.449388 0.449388 Na\n0.791774 0.208226 0.708226 Na\n0.208226 0.708226 0.791774 Na\n0.708226 0.791774 0.208226 Na\n0.460723 0.960723 0.539277 As\n0.539277 0.460723 0.960723 As\n0.960723 0.539277 0.460723 As\n0.039277 0.039277 0.039277 As\n0.435784 0.693241 0.877693 H\n0.935784 0.806759 0.122307 H\n0.564216 0.193241 0.622307 H\n0.806759 0.122307 0.935784 H\n0.622307 0.564216 0.193241 H\n0.122307 0.935784 0.806759 H\n0.693241 0.877693 0.435784 H\n0.877693 0.435784 0.693241 H\n0.193241 0.622307 0.564216 H\n0.306759 0.377693 0.064216 H\n0.377693 0.064216 0.306759 H\n0.064216 0.306759 0.377693 H\n0.448741 0.773275 0.777509 H\n0.948741 0.726725 0.222491 H\n0.551259 0.273275 0.722491 H\n0.726725 0.222491 0.948741 H\n0.722491 0.551259 0.273275 H\n0.222491 0.948741 0.726725 H\n0.773275 0.777509 0.448741 H\n0.777509 0.448741 0.773275 H\n0.273275 0.722491 0.551259 H\n0.226725 0.277509 0.051259 H\n0.277509 0.051259 0.226725 H\n0.051259 0.226725 0.277509 H\n0.328779 0.240261 0.535968 H\n0.828779 0.259739 0.464032 H\n0.671221 0.740261 0.964032 H\n0.259739 0.464032 0.828779 H\n0.964032 0.671221 0.740261 H\n0.464032 0.828779 0.259739 H\n0.240261 0.535968 0.328779 H\n0.535968 0.328779 0.240261 H\n0.740261 0.964032 0.671221 H\n0.759739 0.035968 0.171221 H\n0.194562 0.082625 0.516756 H\n0.035968 0.171221 0.759739 H\n0.248393 0.339426 0.516999 H\n0.748393 0.160574 0.483001 H\n0.751607 0.839426 0.983001 H\n0.160574 0.483001 0.748393 H\n0.983001 0.751607 0.839426 H\n0.483001 0.748393 0.160574 H\n0.339426 0.516999 0.248393 H\n0.516999 0.248393 0.339426 H\n0.839426 0.983001 0.751607 H\n0.660574 0.016999 0.251607 H\n0.016999 0.251607 0.660574 H\n0.251607 0.660574 0.016999 H\n0.578100 0.627772 0.358016 H\n0.078100 0.872228 0.641984 H\n0.421900 0.127772 0.141984 H\n0.872228 0.641984 0.078100 H\n0.141984 0.421900 0.127772 H\n0.641984 0.078100 0.872228 H\n0.627772 0.358016 0.578100 H\n0.358016 0.578100 0.627772 H\n0.127772 0.141984 0.421900 H\n0.372228 0.858016 0.921900 H\n0.858016 0.921900 0.372228 H\n0.921900 0.372228 0.858016 H\n0.483244 0.694562 0.417375 H\n0.983244 0.805438 0.582625 H\n0.516756 0.194562 0.082625 H\n0.805438 0.582625 0.983244 H\n0.082625 0.516756 0.194562 H\n0.582625 0.983244 0.805438 H\n0.694562 0.417375 0.483244 H\n0.417375 0.483244 0.694562 H\n0.016756 0.305438 0.917375 H\n0.917375 0.016756 0.305438 H\n0.305438 0.917375 0.016756 H\n0.171221 0.759739 0.035968 H\n0.653200 0.574818 0.854630 Se\n0.574818 0.854630 0.653200 Se\n0.846800 0.425182 0.354630 Se\n0.425182 0.354630 0.846800 Se\n0.346800 0.074818 0.645370 Se\n0.153200 0.925182 0.145370 Se\n0.925182 0.145370 0.153200 Se\n0.145370 0.153200 0.925182 Se\n0.072248 0.427752 0.572248 Se\n0.427752 0.572248 0.072248 Se\n0.572248 0.072248 0.427752 Se\n0.927752 0.927752 0.927752 Se\n0.645370 0.346800 0.074818 Se\n0.854630 0.653200 0.574818 Se\n0.354630 0.846800 0.425182 Se\n0.074818 0.645370 0.346800 Se\n0.395965 0.747425 0.833718 O\n0.895965 0.752575 0.166282 O\n0.604035 0.247425 0.666282 O\n0.752575 0.166282 0.895965 O\n0.666282 0.604035 0.247425 O\n0.166282 0.895965 0.752575 O\n0.747425 0.833718 0.395965 O\n0.833718 0.395965 0.747425 O\n0.247425 0.666282 0.604035 O\n0.252575 0.333718 0.104035 O\n0.333718 0.104035 0.252575 O\n0.104035 0.252575 0.333718 O\n0.316510 0.305769 0.490040 O\n0.816510 0.194231 0.509960 O\n0.683490 0.805769 0.009960 O\n0.194231 0.509960 0.816510 O\n0.009960 0.683490 0.805769 O\n0.509960 0.816510 0.194231 O\n0.305769 0.490040 0.316510 O\n0.490040 0.316510 0.305769 O\n0.805769 0.009960 0.683490 O\n0.694231 0.990040 0.183490 O\n0.990040 0.183490 0.694231 O\n0.183490 0.694231 0.990040 O\n0.529215 0.628466 0.423004 O\n0.029215 0.871534 0.576996 O\n0.470785 0.128466 0.076996 O\n0.871534 0.576996 0.029215 O\n0.076996 0.470785 0.128466 O\n0.576996 0.029215 0.871534 O\n0.628466 0.423004 0.529215 O\n0.423004 0.529215 0.628466 O\n0.128466 0.076996 0.470785 O\n0.371534 0.923004 0.970785 O\n0.923004 0.970785 0.371534 O\n0.970785 0.371534 0.923004 O\n",
"nsites": 140,
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"elements": [
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"volume": 1826.7483053619446,
"volume_molar": 7.857811019986496,
"formula_full": "Na12 As4 H72 Se16 O36",
"formula_reduced": "Na3AsH18Se4O9",
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"energy": -679.90399364,
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"updated_at": "2021-11-28T01:38:21.188000Z",
"spacegroup": 198
},
{
"id": "mp-1074685",
"created_at": "2022-09-04T14:48:01.601133Z",
"structure_string": "Mg8 Si4\n1.0\n5.514389 0.000000 0.000000\n-1.549632 6.896958 0.000000\n-2.521413 -2.150399 6.257836\nMg Si\n8 4\ndirect\n0.285377 0.763969 0.079233 Mg\n0.274642 0.194289 0.432400 Mg\n0.788431 0.334140 0.928533 Mg\n0.313738 0.922477 0.724651 Mg\n0.341000 0.321055 0.048698 Mg\n0.909109 0.480074 0.575528 Mg\n0.753449 0.998602 0.567334 Mg\n0.858263 0.720865 0.256395 Mg\n0.708977 0.125310 0.218082 Si\n0.875749 0.949633 0.971466 Si\n0.373599 0.588731 0.405221 Si\n0.517556 0.600855 0.791986 Si\n",
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{
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"structure_string": "Li4 Cr3 Fe1 O8\n1.0\n5.112199 -2.939442 0.000000\n5.112199 2.939442 0.000000\n3.422062 0.000000 4.802540\nLi Cr Fe O\n4 3 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Fe\n0.742087 0.742087 0.742087 O\n0.760314 0.254928 0.760314 O\n0.239686 0.239686 0.745072 O\n0.745072 0.239686 0.239686 O\n0.254928 0.760314 0.760314 O\n0.760314 0.760314 0.254928 O\n0.239686 0.745072 0.239686 O\n0.257913 0.257913 0.257913 O\n",
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{
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{
"id": "mp-779303",
"created_at": "2022-09-04T14:48:01.587447Z",
"structure_string": "Li7 Mn8 B8 O24\n1.0\n5.296704 0.000000 0.000000\n-0.013923 9.037822 0.000000\n-0.442592 -0.038887 10.448892\nLi Mn B O\n7 8 8 24\ndirect\n0.152310 0.974493 0.666552 Li\n0.163309 0.013323 0.165859 Li\n0.333304 0.502061 0.917721 Li\n0.350531 0.495616 0.419655 Li\n0.662069 0.516149 0.158385 Li\n0.833951 0.001937 0.904954 Li\n0.845434 0.000202 0.424157 Li\n0.170281 0.647636 0.634886 Mn\n0.158866 0.340472 0.130041 Mn\n0.335243 0.159424 0.883571 Mn\n0.340103 0.831542 0.384646 Mn\n0.647099 0.184345 0.629502 Mn\n0.661880 0.841694 0.129823 Mn\n0.819489 0.662058 0.870747 Mn\n0.837424 0.342940 0.379885 Mn\n0.179485 0.313305 0.620740 B\n0.165751 0.673955 0.124416 B\n0.325217 0.826266 0.874792 B\n0.326729 0.175146 0.378598 B\n0.669504 0.837500 0.626709 B\n0.670634 0.173450 0.123488 B\n0.826906 0.331237 0.873315 B\n0.835086 0.673578 0.374639 B\n0.081154 0.331885 0.913195 O\n0.086748 0.657740 0.417226 O\n0.174952 0.950731 0.859808 O\n0.223388 0.686847 0.845690 O\n0.190772 0.046682 0.361078 O\n0.226293 0.310646 0.339710 O\n0.286437 0.179068 0.665925 O\n0.275844 0.807040 0.167593 O\n0.320164 0.437031 0.607123 O\n0.313641 0.549386 0.109362 O\n0.407739 0.832949 0.595531 O\n0.411116 0.163250 0.091793 O\n0.578179 0.840889 0.916021 O\n0.576053 0.173647 0.433919 O\n0.674620 0.449783 0.886418 O\n0.682096 0.550512 0.356465 O\n0.721883 0.195371 0.821458 O\n0.733946 0.813942 0.345808 O\n0.795479 0.712482 0.669604 O\n0.800126 0.969483 0.611054 O\n0.771885 0.305445 0.172333 O\n0.823599 0.052826 0.102341 O\n0.925528 0.310070 0.582339 O\n0.906975 0.666276 0.094147 O\n",
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{
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"structure_string": "Zn1 Ni9 O10\n1.0\n5.194949 0.000000 0.000000\n1.732343 5.742888 0.000000\n1.734218 1.041874 6.396140\nZn Ni O\n1 9 10\ndirect\n0.000000 0.500000 0.000000 Zn\n0.399948 0.099431 0.200846 Ni\n0.401347 0.599993 0.200142 Ni\n0.800028 0.199184 0.401893 Ni\n0.200982 0.299566 0.598902 Ni\n0.799018 0.700434 0.401098 Ni\n0.199972 0.800816 0.598107 Ni\n0.598653 0.400007 0.799858 Ni\n0.600052 0.900569 0.799154 Ni\n0.000000 0.000000 0.000000 Ni\n0.695934 0.298061 0.100065 O\n0.100535 0.398737 0.304039 O\n0.697244 0.803424 0.100927 O\n0.099062 0.900540 0.299785 O\n0.900938 0.099460 0.700215 O\n0.500000 0.500000 0.500000 O\n0.302756 0.196576 0.899073 O\n0.899465 0.601263 0.695961 O\n0.500000 0.000000 0.500000 O\n0.304066 0.701939 0.899935 O\n",
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