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{
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"structure_string": "K24 Li6 Si8\n1.0\n-7.705014 7.705014 7.705014\n7.705014 -7.705014 7.705014\n7.705014 7.705014 -7.705014\nK Li Si\n24 6 8\ndirect\n0.915038 0.691723 0.034328 K\n0.276685 0.119290 0.084962 K\n0.084962 0.276685 0.119290 K\n0.880710 0.465672 0.157394 K\n0.415038 0.534328 0.191723 K\n0.308277 0.842606 0.223315 K\n0.119290 0.084962 0.276685 K\n0.842606 0.223315 0.308277 K\n0.808277 0.723315 0.342606 K\n0.657394 0.965672 0.380710 K\n0.534328 0.191723 0.415038 K\n0.157394 0.880710 0.465672 K\n0.191723 0.415038 0.534328 K\n0.619290 0.776685 0.584962 K\n0.776685 0.584962 0.619290 K\n0.965672 0.380710 0.657394 K\n0.034328 0.915038 0.691723 K\n0.342606 0.808277 0.723315 K\n0.584962 0.619290 0.776685 K\n0.723315 0.342606 0.808277 K\n0.223315 0.308277 0.842606 K\n0.465672 0.157394 0.880710 K\n0.691723 0.034328 0.915038 K\n0.380710 0.657394 0.965672 K\n0.750000 0.875000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.375000 0.250000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.750000 0.875000 Li\n0.084472 0.500000 0.000000 Si\n0.584472 0.500000 0.000000 Si\n0.500000 0.000000 0.084472 Si\n0.415528 0.415528 0.415528 Si\n0.000000 0.084472 0.500000 Si\n0.000000 0.584472 0.500000 Si\n0.500000 0.000000 0.584472 Si\n0.915528 0.915528 0.915528 Si\n",
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{
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"updated_at": "2022-09-04T14:49:19.691718Z",
"structure_string": "Hg16 I32\n1.0\n-6.109095 6.109095 12.252018\n6.109095 -6.109095 12.252018\n6.109095 6.109095 -12.252018\nHg I\n16 32\ndirect\n0.941563 0.187194 0.008499 Hg\n0.566937 0.821304 0.008499 Hg\n0.558438 0.566937 0.245632 Hg\n0.187195 0.678695 0.245633 Hg\n0.933063 0.941561 0.254367 Hg\n0.821305 0.312806 0.254368 Hg\n0.312805 0.558438 0.491501 Hg\n0.678696 0.933064 0.491502 Hg\n0.687194 0.441561 0.508498 Hg\n0.321305 0.066937 0.508499 Hg\n0.178695 0.687194 0.745632 Hg\n0.066937 0.058438 0.745633 Hg\n0.812806 0.321304 0.754367 Hg\n0.441562 0.433063 0.754369 Hg\n0.433063 0.178696 0.991501 Hg\n0.058438 0.812806 0.991501 Hg\n0.367652 0.896814 0.011939 I\n0.144287 0.115124 0.011940 I\n0.884876 0.396814 0.029162 I\n0.644287 0.632348 0.029163 I\n0.463415 0.749999 0.213415 I\n0.250000 0.463416 0.213416 I\n0.261013 0.011014 0.249999 I\n0.488985 0.238986 0.249999 I\n0.761014 0.511015 0.249999 I\n0.988985 0.738986 0.249999 I\n0.750000 0.036584 0.286584 I\n0.036585 0.249999 0.286584 I\n0.103185 0.615124 0.470837 I\n0.867651 0.855713 0.470837 I\n0.603185 0.132348 0.488061 I\n0.384876 0.355714 0.488062 I\n0.615124 0.644287 0.511938 I\n0.396815 0.867652 0.511939 I\n0.896815 0.384876 0.529163 I\n0.132348 0.144287 0.529163 I\n0.963416 0.749999 0.713415 I\n0.250000 0.963416 0.713416 I\n0.011014 0.261015 0.750000 I\n0.238985 0.488986 0.750000 I\n0.511014 0.761015 0.750000 I\n0.738985 0.988986 0.750000 I\n0.536584 0.249999 0.786584 I\n0.750000 0.536584 0.786585 I\n0.355713 0.367652 0.970837 I\n0.115124 0.603185 0.970837 I\n0.855713 0.884876 0.988061 I\n0.632348 0.103186 0.988062 I\n",
"nsites": 48,
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"elements": [
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],
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"density": 6.60062431328949,
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"volume": 1829.0322996809807,
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{
"id": "oqmd-65585",
"created_at": "2022-09-04T15:33:38.751242Z",
"updated_at": "2022-09-04T15:33:38.751278Z",
"structure_string": "Ta12 Te48\n1.0\n9.356309 0.000000 0.000000\n0.000000 9.356309 0.000000\n0.000000 0.000000 20.869642\nTa Te\n12 48\ndirect\n0.750000 0.750000 0.068376 Ta\n0.250000 0.250000 0.085308 Ta\n0.250000 0.250000 0.237151 Ta\n0.750000 0.750000 0.262849 Ta\n0.750000 0.750000 0.414692 Ta\n0.250000 0.250000 0.431624 Ta\n0.750000 0.750000 0.568376 Ta\n0.250000 0.250000 0.585307 Ta\n0.250000 0.250000 0.737151 Ta\n0.750000 0.750000 0.762849 Ta\n0.750000 0.750000 0.914693 Ta\n0.250000 0.250000 0.931625 Ta\n0.158169 0.012834 0.003918 Te\n0.487165 0.158169 0.003918 Te\n0.012834 0.341831 0.003918 Te\n0.341831 0.487165 0.003918 Te\n0.334591 0.008611 0.165139 Te\n0.008611 0.165409 0.165139 Te\n0.491388 0.334591 0.165139 Te\n0.165409 0.491388 0.165139 Te\n0.845609 0.536097 0.165513 Te\n0.536097 0.654392 0.165513 Te\n0.963904 0.845609 0.165513 Te\n0.654392 0.963904 0.165513 Te\n0.154391 0.036097 0.334487 Te\n0.463903 0.154391 0.334487 Te\n0.036097 0.345609 0.334487 Te\n0.345609 0.463903 0.334487 Te\n0.665409 0.508611 0.334861 Te\n0.991389 0.665409 0.334861 Te\n0.508611 0.834591 0.334861 Te\n0.834591 0.991389 0.334861 Te\n0.841831 0.512835 0.496081 Te\n0.512835 0.658169 0.496081 Te\n0.987166 0.841831 0.496081 Te\n0.658169 0.987166 0.496081 Te\n0.341831 0.012834 0.503918 Te\n0.012834 0.158169 0.503918 Te\n0.487165 0.341831 0.503918 Te\n0.158169 0.487165 0.503918 Te\n0.165409 0.008611 0.665139 Te\n0.491388 0.165409 0.665139 Te\n0.008611 0.334591 0.665139 Te\n0.334591 0.491388 0.665139 Te\n0.654392 0.536097 0.665513 Te\n0.963904 0.654392 0.665513 Te\n0.536097 0.845609 0.665513 Te\n0.845609 0.963904 0.665513 Te\n0.345609 0.036097 0.834487 Te\n0.036097 0.154391 0.834487 Te\n0.463903 0.345609 0.834487 Te\n0.154391 0.463903 0.834487 Te\n0.834591 0.508611 0.834861 Te\n0.508611 0.665409 0.834861 Te\n0.991389 0.834591 0.834861 Te\n0.665409 0.991389 0.834861 Te\n0.658169 0.512835 0.996081 Te\n0.987166 0.658169 0.996081 Te\n0.512835 0.841831 0.996081 Te\n0.841831 0.987166 0.996081 Te\n",
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"elements": [
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],
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{
"id": "oqmd-55452",
"created_at": "2022-09-04T15:18:05.756045Z",
"updated_at": "2022-09-04T15:18:05.756076Z",
"structure_string": "Cs12 Zn4 I20\n1.0\n10.241880 0.000000 0.000000\n0.000000 15.086979 0.000000\n0.000000 0.000000 11.817773\nCs I Zn\n12 20 4\ndirect\n0.416804 0.673132 0.015722 Cs\n0.916804 0.826868 0.015722 Cs\n0.915025 0.548326 0.250000 Cs\n0.415025 0.951674 0.250000 Cs\n0.416804 0.673132 0.484278 Cs\n0.916804 0.826868 0.484278 Cs\n0.083197 0.173131 0.515722 Cs\n0.583197 0.326868 0.515722 Cs\n0.584976 0.048326 0.750000 Cs\n0.084975 0.451674 0.750000 Cs\n0.083197 0.173131 0.984279 Cs\n0.583197 0.326868 0.984279 Cs\n0.688787 0.062710 0.062647 I\n0.188787 0.437290 0.062647 I\n0.032732 0.011325 0.250000 I\n0.363421 0.222841 0.250000 I\n0.863421 0.277159 0.250000 I\n0.532732 0.488675 0.250000 I\n0.167060 0.738627 0.250000 I\n0.667060 0.761373 0.250000 I\n0.688787 0.062710 0.437353 I\n0.188787 0.437290 0.437353 I\n0.811213 0.562710 0.562647 I\n0.311213 0.937290 0.562647 I\n0.332940 0.238626 0.750000 I\n0.832940 0.261374 0.750000 I\n0.467268 0.511324 0.750000 I\n0.136580 0.722841 0.750000 I\n0.636580 0.777159 0.750000 I\n0.967268 0.988676 0.750000 I\n0.811213 0.562710 0.937353 I\n0.311213 0.937290 0.937353 I\n0.813085 0.105808 0.250000 Zn\n0.313085 0.394192 0.250000 Zn\n0.686915 0.605808 0.750000 Zn\n0.186915 0.894192 0.750000 Zn\n",
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"elements": [
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"I",
"Zn"
],
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"density": 3.9962249721853005,
"density_atomic": 0.019714460110485655,
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"formula_full": "Cs12 Zn4 I20",
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{
"id": "oqmd-1347001",
"created_at": "2022-09-04T15:46:41.522837Z",
"updated_at": "2022-09-04T15:46:41.522873Z",
"structure_string": "Rb24 Al8 As16\n1.0\n11.191265 0.000000 0.000000\n0.000000 8.654006 0.000000\n-3.338933 0.000000 18.854596\nAl As Rb\n8 16 24\ndirect\n0.543306 0.615419 0.055968 Al\n0.038807 0.941313 0.073872 Al\n0.961193 0.441313 0.426128 Al\n0.456694 0.115419 0.444032 Al\n0.543306 0.884581 0.555968 Al\n0.038807 0.558687 0.573872 Al\n0.961193 0.058687 0.926128 Al\n0.456694 0.384581 0.944032 Al\n0.020257 0.213961 0.035002 As\n0.573046 0.334545 0.062803 As\n0.603343 0.798887 0.146345 As\n0.102417 0.845310 0.190939 As\n0.897583 0.345310 0.309061 As\n0.396657 0.298887 0.353655 As\n0.426954 0.834545 0.437197 As\n0.979743 0.713961 0.464998 As\n0.020257 0.286039 0.535002 As\n0.573046 0.165455 0.562803 As\n0.603343 0.701113 0.646345 As\n0.102417 0.654690 0.690939 As\n0.897583 0.154690 0.809061 As\n0.396657 0.201113 0.853655 As\n0.426954 0.665455 0.937197 As\n0.979743 0.786039 0.964998 As\n0.354741 0.030914 0.035242 Rb\n0.235321 0.591504 0.077600 Rb\n0.872836 0.573029 0.109947 Rb\n0.797868 0.110117 0.160086 Rb\n0.139366 0.245071 0.213553 Rb\n0.581788 0.438500 0.239845 Rb\n0.418212 0.938500 0.260155 Rb\n0.860634 0.745071 0.286447 Rb\n0.202132 0.610117 0.339914 Rb\n0.127164 0.073029 0.390053 Rb\n0.764679 0.091504 0.422400 Rb\n0.645259 0.530914 0.464758 Rb\n0.354741 0.469086 0.535242 Rb\n0.235321 0.908496 0.577600 Rb\n0.872836 0.926971 0.609947 Rb\n0.797868 0.389883 0.660086 Rb\n0.139366 0.254929 0.713553 Rb\n0.581788 0.061500 0.739845 Rb\n0.418212 0.561500 0.760155 Rb\n0.860634 0.754929 0.786447 Rb\n0.202132 0.889883 0.839914 Rb\n0.127164 0.426971 0.890053 Rb\n0.764679 0.408496 0.922400 Rb\n0.645259 0.969086 0.964758 Rb\n",
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"formula_full": "Rb24 Al8 As16",
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"spacegroup": 14
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{
"id": "oqmd-1346222",
"created_at": "2022-09-04T15:46:42.846815Z",
"updated_at": "2022-09-04T15:46:42.846844Z",
"structure_string": "Rb24 Al8 As16\n1.0\n11.151339 0.000000 0.000000\n0.000000 8.701901 0.000000\n-3.225719 0.000000 18.815225\nAl As Rb\n8 16 24\ndirect\n0.544391 0.884555 0.055667 Al\n0.038087 0.556907 0.074168 Al\n0.961913 0.056907 0.425832 Al\n0.455609 0.384555 0.444333 Al\n0.544391 0.615445 0.555667 Al\n0.038087 0.943093 0.574168 Al\n0.961913 0.443093 0.925832 Al\n0.455609 0.115445 0.944333 Al\n0.012441 0.286173 0.034759 As\n0.563251 0.165228 0.065246 As\n0.604256 0.700125 0.145397 As\n0.102520 0.650781 0.191693 As\n0.897480 0.150781 0.308307 As\n0.395744 0.200125 0.354603 As\n0.436749 0.665228 0.434754 As\n0.987559 0.786173 0.465241 As\n0.012441 0.213827 0.534759 As\n0.563251 0.334772 0.565246 As\n0.604256 0.799875 0.645397 As\n0.102520 0.849219 0.691693 As\n0.897480 0.349219 0.808307 As\n0.395744 0.299875 0.854603 As\n0.436749 0.834772 0.934754 As\n0.987559 0.713827 0.965241 As\n0.351905 0.469572 0.033096 Rb\n0.238495 0.903234 0.078051 Rb\n0.874038 0.923667 0.109828 Rb\n0.794504 0.385332 0.160837 Rb\n0.139540 0.252166 0.212712 Rb\n0.581080 0.055034 0.241470 Rb\n0.418920 0.555034 0.258530 Rb\n0.860460 0.752166 0.287288 Rb\n0.205496 0.885332 0.339163 Rb\n0.125962 0.423667 0.390172 Rb\n0.761505 0.403234 0.421949 Rb\n0.648095 0.969572 0.466904 Rb\n0.351905 0.030428 0.533096 Rb\n0.238495 0.596766 0.578051 Rb\n0.874038 0.576333 0.609828 Rb\n0.794504 0.114668 0.660837 Rb\n0.139540 0.247834 0.712712 Rb\n0.581080 0.444966 0.741470 Rb\n0.418920 0.944966 0.758530 Rb\n0.860460 0.747834 0.787288 Rb\n0.205496 0.614668 0.839163 Rb\n0.125962 0.076333 0.890172 Rb\n0.761505 0.096766 0.921949 Rb\n0.648095 0.530428 0.966904 Rb\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "Al-As-Rb",
"density": 3.152137606866847,
"density_atomic": 0.026290004750861788,
"volume": 1825.7889435499837,
"volume_molar": 22.90657920022853,
"formula_full": "Rb24 Al8 As16",
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"spacegroup": 14
},
{
"id": "oqmd-645049",
"created_at": "2022-09-04T15:33:34.245828Z",
"updated_at": "2022-09-04T15:33:34.245838Z",
"structure_string": "K16 Ga16 Sb24\n1.0\n14.943931 0.000000 0.002967\n0.000000 7.286003 0.000000\n-0.143359 0.000000 16.766639\nGa K Sb\n16 16 24\ndirect\n0.315335 0.715175 0.169568 Ga\n0.181892 0.229105 0.176215 Ga\n0.091473 0.709027 0.230224 Ga\n0.407801 0.232929 0.239691 Ga\n0.592199 0.732929 0.260309 Ga\n0.908527 0.209027 0.269776 Ga\n0.818108 0.729106 0.323784 Ga\n0.684666 0.215176 0.330432 Ga\n0.315335 0.784824 0.669568 Ga\n0.181892 0.270895 0.676215 Ga\n0.091473 0.790973 0.730224 Ga\n0.407801 0.267071 0.739691 Ga\n0.592199 0.767071 0.760309 Ga\n0.908527 0.290973 0.769776 Ga\n0.818108 0.770895 0.823784 Ga\n0.684666 0.284824 0.830432 Ga\n0.858189 0.021923 0.008537 K\n0.651603 0.537905 0.020490 K\n0.557234 0.044546 0.104359 K\n0.925784 0.525642 0.110909 K\n0.074216 0.025642 0.389092 K\n0.442766 0.544546 0.395640 K\n0.348396 0.037906 0.479510 K\n0.141810 0.521923 0.491463 K\n0.858189 0.478077 0.508537 K\n0.651603 0.962094 0.520490 K\n0.557234 0.455454 0.604359 K\n0.925784 0.974357 0.610909 K\n0.074216 0.474357 0.889092 K\n0.442766 0.955454 0.895640 K\n0.348397 0.462094 0.979510 K\n0.141811 0.978077 0.991463 K\n0.164044 0.549573 0.098412 Sb\n0.329436 0.057745 0.112001 Sb\n0.475668 0.535042 0.164984 Sb\n0.026409 0.032816 0.172996 Sb\n0.748049 0.818125 0.177644 Sb\n0.753084 0.215692 0.181499 Sb\n0.246916 0.715691 0.318501 Sb\n0.251952 0.318125 0.322356 Sb\n0.973591 0.532816 0.327004 Sb\n0.524332 0.035043 0.335016 Sb\n0.670563 0.557745 0.387999 Sb\n0.835956 0.049573 0.401587 Sb\n0.164044 0.950426 0.598412 Sb\n0.329436 0.442256 0.612001 Sb\n0.475668 0.964958 0.664984 Sb\n0.026409 0.467183 0.672996 Sb\n0.748049 0.681875 0.677644 Sb\n0.753084 0.284308 0.681499 Sb\n0.246916 0.784308 0.818501 Sb\n0.251952 0.181875 0.822356 Sb\n0.973591 0.967185 0.827004 Sb\n0.524332 0.464959 0.835016 Sb\n0.670563 0.942256 0.887999 Sb\n0.835956 0.450427 0.901587 Sb\n",
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"elements": [
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"K",
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],
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"density": 4.241788667001331,
"density_atomic": 0.030675176953128463,
"volume": 1825.580340924121,
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"formula_full": "K16 Ga16 Sb24",
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"spacegroup": 14
},
{
"id": "oqmd-87822",
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