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{
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"structure_string": "Na2 Sb2 P4 S12\n1.0\n0.000000 6.538192 -0.059149\n7.477270 0.000000 0.000000\n0.000000 -0.472030 -9.339188\nNa Sb P S\n2 2 4 12\ndirect\n0.305801 0.548456 0.499060 Na\n0.694199 0.048456 0.500940 Na\n0.189524 0.264027 0.016266 Sb\n0.810475 0.764027 0.983734 Sb\n0.313704 0.830153 0.184883 P\n0.185476 0.048288 0.321626 P\n0.814524 0.548288 0.678374 P\n0.686296 0.330153 0.815118 P\n0.424526 0.239805 0.721680 S\n0.910853 0.134712 0.822072 S\n0.575474 0.739805 0.278320 S\n0.089147 0.634712 0.177929 S\n0.066363 0.628144 0.806756 S\n0.933637 0.128144 0.193245 S\n0.875214 0.441298 0.491824 S\n0.124786 0.941298 0.508176 S\n0.648575 0.447644 0.015239 S\n0.351425 0.947644 0.984761 S\n0.399620 0.244175 0.305444 S\n0.600379 0.744175 0.694557 S\n",
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{
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"created_at": "2022-09-04T14:38:30.496632Z",
"updated_at": "2022-09-04T14:38:30.496653Z",
"structure_string": "Ti2 Nb6 O12\n1.0\n6.419275 0.001303 1.921890\n1.431140 6.257710 1.921890\n0.001634 0.001303 6.700803\nTi Nb O\n2 6 12\ndirect\n0.726333 0.726332 0.726333 Ti\n0.273667 0.273667 0.273667 Ti\n0.296387 0.881390 0.055925 Nb\n0.881391 0.055925 0.296387 Nb\n0.703613 0.118609 0.944074 Nb\n0.944075 0.703613 0.118609 Nb\n0.118609 0.944074 0.703613 Nb\n0.055925 0.296387 0.881390 Nb\n0.798254 0.033781 0.647859 O\n0.966219 0.352141 0.201746 O\n0.569676 0.171119 0.260580 O\n0.647859 0.798254 0.033782 O\n0.033781 0.647858 0.798254 O\n0.739420 0.430323 0.828880 O\n0.828881 0.739420 0.430324 O\n0.430324 0.828880 0.739420 O\n0.260580 0.569676 0.171119 O\n0.171119 0.260579 0.569676 O\n0.201746 0.966218 0.352141 O\n0.352141 0.201745 0.966218 O\n",
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{
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"structure_string": "Ca4 Cr4 O12\n1.0\n5.277239 0.000020 -0.000012\n-0.000021 5.352970 -0.000028\n0.000007 0.000037 7.483744\nCa Cr O\n4 4 12\ndirect\n0.991643 0.042138 0.249999 Ca\n0.491640 0.457861 0.750000 Ca\n0.508357 0.542143 0.249999 Ca\n0.008361 0.957857 0.750000 Ca\n0.500005 -0.000001 -0.000000 Cr\n-0.000004 0.500001 -0.000001 Cr\n0.000003 0.500004 0.500002 Cr\n0.499997 -0.000005 0.500001 Cr\n0.208867 0.209790 0.962074 O\n0.708866 0.290212 0.037926 O\n0.291135 0.709789 0.962074 O\n0.791136 0.790212 0.037926 O\n0.208865 0.209790 0.537925 O\n0.427386 0.985954 0.249999 O\n0.072615 0.485953 0.249999 O\n0.572617 0.014049 0.749999 O\n0.291134 0.709789 0.537925 O\n0.927384 0.514046 0.750000 O\n0.708865 0.290212 0.462074 O\n0.791134 0.790212 0.462074 O\n",
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{
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"created_at": "2022-09-04T14:38:43.661632Z",
"updated_at": "2022-09-04T14:38:43.661651Z",
"structure_string": "Sm4 Si10 Rh6\n1.0\n7.910689 -0.007716 -2.210595\n-1.558547 5.227636 -6.140728\n-0.018210 0.007716 8.213732\nSm Si Rh\n4 10 6\ndirect\n0.636348 0.868767 0.767582 Sm\n0.363652 0.131234 0.232417 Sm\n0.101184 0.368767 0.732418 Sm\n0.898816 0.631234 0.267582 Sm\n0.000000 0.250000 0.250000 Si\n0.000000 0.750001 0.750000 Si\n0.238779 0.894378 0.344401 Si\n0.761221 0.105623 0.655598 Si\n0.549976 0.394377 0.155599 Si\n0.276611 0.526611 0.250000 Si\n0.723389 0.473389 0.750000 Si\n0.723389 0.973390 0.250000 Si\n0.276611 0.026611 0.750000 Si\n0.450024 0.605624 0.844401 Si\n0.500000 0.750000 0.250000 Rh\n0.248110 0.639287 0.608823 Rh\n0.751890 0.360714 0.391177 Rh\n0.030464 0.139287 0.891178 Rh\n0.969536 0.860714 0.108822 Rh\n0.500000 0.250000 0.750000 Rh\n",
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{
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"updated_at": "2022-09-04T14:38:33.958269Z",
"structure_string": "Sr5 Fe4 Co1 O10\n1.0\n3.871624 -0.000000 0.000000\n0.000000 3.871624 0.000000\n-0.000000 -0.000000 17.558944\nSr Fe Co O\n5 4 1 10\ndirect\n0.499999 0.499999 0.097488 Sr\n0.499999 0.499999 0.299803 Sr\n0.499999 0.499999 0.500000 Sr\n0.499999 0.499999 0.700197 Sr\n0.499999 0.499999 0.902512 Sr\n0.000000 0.000000 0.202040 Fe\n0.000000 0.000000 0.400228 Fe\n0.000000 0.000000 0.599772 Fe\n0.000000 0.000000 0.797959 Fe\n0.000000 0.000000 0.000000 Co\n-0.000000 0.499999 -0.000000 O\n-0.000000 0.499999 0.200671 O\n-0.000000 0.499999 0.400243 O\n-0.000000 0.499999 0.599757 O\n-0.000000 0.499999 0.799329 O\n0.499999 0.000000 -0.000000 O\n0.499999 0.000000 0.200671 O\n0.499999 0.000000 0.400243 O\n0.499999 0.000000 0.599757 O\n0.499999 0.000000 0.799329 O\n",
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"created_at": "2022-09-04T14:38:43.051610Z",
"updated_at": "2022-09-04T14:38:43.051635Z",
"structure_string": "Na2 Tm2 Ti4 O12\n1.0\n5.266078 -0.000000 0.000000\n0.000000 5.505642 0.000000\n-0.000000 -0.000000 7.562058\nNa Tm Ti O\n2 2 4 12\ndirect\n0.493964 0.712817 0.500000 Na\n0.993964 0.287182 -0.000000 Na\n0.018460 0.174672 0.500000 Tm\n0.518460 0.825328 -0.000000 Tm\n0.511443 0.265312 0.752371 Ti\n0.011443 0.734688 0.252371 Ti\n0.511443 0.265312 0.247629 Ti\n0.011443 0.734688 0.747629 Ti\n0.609625 0.278749 0.500000 O\n0.917687 0.777104 0.500000 O\n0.282665 0.961430 0.706597 O\n0.186025 0.440265 0.306013 O\n0.686025 0.559735 0.193987 O\n0.282665 0.961430 0.293404 O\n0.686025 0.559735 0.806013 O\n0.782665 0.038569 0.206597 O\n0.109625 0.721251 -0.000000 O\n0.186025 0.440265 0.693987 O\n0.782665 0.038569 0.793404 O\n0.417687 0.222895 -0.000000 O\n",
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"created_at": "2022-09-04T14:38:43.642718Z",
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"structure_string": "Sr2 La2 Mg2 Ru2 O12\n1.0\n5.609583 0.000000 0.000000\n-0.000000 4.567475 3.230451\n-0.000000 -0.004936 9.673815\nSr La Mg Ru O\n2 2 2 2 12\ndirect\n0.222434 0.245558 0.250187 Sr\n0.777566 0.245558 0.750187 Sr\n0.284808 0.756288 0.750925 La\n0.715191 0.756288 0.250925 La\n0.753299 0.499945 0.000491 Mg\n0.246700 0.499945 0.500492 Mg\n0.750905 -0.000142 0.500174 Ru\n0.249095 -0.000142 0.000174 Ru\n0.240381 0.319357 0.755809 O\n0.759618 0.319358 0.255809 O\n0.522228 0.818561 0.965566 O\n0.477772 0.818562 0.465565 O\n0.968114 0.167369 0.038037 O\n0.042461 0.757855 0.962026 O\n0.466435 0.239133 0.032735 O\n0.533565 0.239132 0.532736 O\n0.734636 0.696076 0.744052 O\n0.957539 0.757856 0.462026 O\n0.031886 0.167369 0.538037 O\n0.265363 0.696076 0.244052 O\n",
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"created_at": "2022-09-04T14:38:33.705355Z",
"updated_at": "2022-09-04T14:38:33.705380Z",
"structure_string": "Pr1 Mn7 O12\n1.0\n6.108468 0.013719 -2.126765\n-3.030547 5.309515 -2.112231\n-0.031071 -0.070892 6.467746\nPr Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000001 0.500002 0.500002 Mn\n0.500000 0.000000 0.500002 Mn\n0.500001 0.500001 0.500001 Mn\n0.000000 0.000001 0.500000 Mn\n0.000001 0.500000 0.000000 Mn\n0.500000 0.000000 1.000000 Mn\n0.500000 0.500000 0.000001 Mn\n0.131573 0.307369 0.824221 O\n0.483149 0.307354 0.175781 O\n0.175780 0.868420 0.692635 O\n0.692633 0.824222 0.516855 O\n0.307367 0.175781 0.483146 O\n0.692635 0.175782 0.868418 O\n0.307367 0.824218 0.131584 O\n0.824214 0.516853 0.692634 O\n0.824219 0.131582 0.307367 O\n0.175787 0.483149 0.307368 O\n0.868426 0.692630 0.175780 O\n0.516851 0.692647 0.824222 O\n",
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{
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"created_at": "2022-09-04T14:38:37.909238Z",
"updated_at": "2022-09-04T14:38:37.909260Z",
"structure_string": "Pr4 Mg2 Ir2 O12\n1.0\n5.728567 0.000000 0.000000\n0.000000 4.519007 3.179031\n0.000000 -0.011216 9.640763\nPr Mg Ir O\n4 2 2 12\ndirect\n0.556799 0.235303 0.750618 Pr\n0.943202 0.235304 0.250618 Pr\n0.443202 0.764696 0.249381 Pr\n0.056798 0.764696 0.749381 Pr\n0.500000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 -0.000000 Ir\n0.206941 0.253088 0.047764 O\n0.293059 0.253088 0.547764 O\n0.476187 0.659072 0.750960 O\n0.023813 0.659072 0.250960 O\n0.523813 0.340928 0.249040 O\n0.704353 0.156131 0.047469 O\n0.295648 0.843868 0.952531 O\n0.204353 0.843869 0.452531 O\n0.706941 0.746912 0.452236 O\n0.795648 0.156131 0.547469 O\n0.976188 0.340928 0.749040 O\n0.793059 0.746912 0.952236 O\n",
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{
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"created_at": "2022-09-04T14:38:43.620408Z",
"updated_at": "2022-09-04T14:38:43.620429Z",
"structure_string": "Sr4 Lu2 Ta2 O12\n1.0\n5.854099 -0.000000 0.000000\n0.000000 5.854055 0.000000\n-0.000000 -0.000000 8.278950\nSr Lu Ta O\n4 2 2 12\ndirect\n0.003718 0.499943 0.250004 Sr\n0.003718 0.500056 0.749996 Sr\n0.503718 0.999943 0.249996 Sr\n0.503718 0.000056 0.750004 Sr\n0.003320 0.000000 -0.000000 Lu\n0.503320 0.500000 0.500000 Lu\n0.003266 0.000000 0.500000 Ta\n0.503266 0.500000 -0.000000 Ta\n0.262696 0.740198 -0.000035 O\n0.262696 0.259801 0.000035 O\n0.743357 0.259509 0.000005 O\n0.743357 0.740491 -0.000005 O\n0.243357 0.759508 0.499995 O\n0.503036 0.499954 0.759660 O\n0.003036 0.999954 0.740340 O\n0.003036 0.000046 0.259660 O\n0.762696 0.759801 0.499965 O\n0.503036 0.500045 0.240340 O\n0.243357 0.240491 0.500005 O\n0.762696 0.240198 0.500035 O\n",
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"volume_molar": 8.54305155951695,
"formula_full": "Sr4 Lu2 Ta2 O12",
"formula_reduced": "Sr2LuTaO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.215295857,
"spacegroup": 225
}
]
}