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{
"id": "mp-1202639",
"created_at": "2022-09-04T14:47:23.572817Z",
"structure_string": "Yb10 Co8 Si28\n1.0\n7.870860 0.000000 0.000000\n0.000000 7.686453 0.000000\n0.000000 1.857676 12.607973\nYb Co Si\n10 8 28\ndirect\n0.000000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Yb\n0.254349 0.156958 0.857434 Yb\n0.754349 0.343042 0.142566 Yb\n0.745651 0.843042 0.142566 Yb\n0.245651 0.656958 0.857434 Yb\n0.246675 0.835906 0.142228 Yb\n0.746675 0.664094 0.857772 Yb\n0.753325 0.164094 0.857772 Yb\n0.253325 0.335906 0.142228 Yb\n0.378022 0.870434 0.499444 Co\n0.878022 0.629566 0.500556 Co\n0.621978 0.129566 0.500556 Co\n0.121978 0.370434 0.499444 Co\n0.999835 0.940784 0.745875 Co\n0.499835 0.559216 0.254125 Co\n0.000165 0.059216 0.254125 Co\n0.500165 0.440784 0.745875 Co\n0.668430 0.836915 0.499664 Si\n0.168430 0.663085 0.500336 Si\n0.331570 0.163085 0.500336 Si\n0.831570 0.336915 0.499664 Si\n0.991970 0.766365 0.328271 Si\n0.491970 0.733635 0.671729 Si\n0.008030 0.233635 0.671729 Si\n0.508030 0.266365 0.328271 Si\n0.992217 0.682833 0.672100 Si\n0.492217 0.817167 0.327900 Si\n0.007783 0.317167 0.327900 Si\n0.507783 0.182833 0.672100 Si\n0.498347 0.881322 0.953099 Si\n0.998347 0.618678 0.046901 Si\n0.501653 0.118678 0.046901 Si\n0.001653 0.381322 0.953099 Si\n0.271181 0.950498 0.670218 Si\n0.771181 0.549502 0.329782 Si\n0.728819 0.049502 0.329782 Si\n0.228819 0.450498 0.670218 Si\n0.000081 0.892872 0.935603 Si\n0.500081 0.607128 0.064397 Si\n0.999919 0.107128 0.064397 Si\n0.499919 0.392872 0.935603 Si\n0.728442 0.965407 0.670378 Si\n0.228442 0.534593 0.329622 Si\n0.271558 0.034593 0.329622 Si\n0.771558 0.465407 0.670378 Si\n",
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"formula_full": "Yb10 Co8 Si28",
"formula_reduced": "Yb5(Co2Si7)2",
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},
{
"id": "mp-30192",
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"structure_string": "Pr4 Se3 O4\n1.0\n2.036296 -6.581689 0.000000\n2.036296 6.581689 0.000000\n0.000000 0.000000 8.542341\nPr Se O\n4 3 4\ndirect\n0.316013 0.683987 0.761988 Pr\n0.316013 0.683987 0.238012 Pr\n0.983612 0.016388 0.500000 Pr\n0.998052 0.001948 0.000000 Pr\n0.644006 0.355994 0.351156 Se\n0.685053 0.314947 0.000000 Se\n0.644006 0.355994 0.648844 Se\n0.911175 0.088825 0.755681 O\n0.410578 0.589422 0.000000 O\n0.911175 0.088825 0.244319 O\n0.385639 0.614361 0.500000 O\n",
"nsites": 11,
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"density_atomic": 0.048040500168122995,
"volume": 228.97346949978237,
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"formula_full": "Pr4 Se3 O4",
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"spacegroup": 38
},
{
"id": "mp-29131",
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"structure_string": "V2 Se2\n1.0\n1.885118 -3.265120 0.000000\n1.885118 3.265120 0.000000\n0.000000 0.000000 5.784370\nV Se\n2 2\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
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},
{
"id": "mp-1297798",
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"structure_string": "Na6 V10 O20\n1.0\n-4.516251 -2.578114 0.021641\n-0.053526 3.478739 5.582247\n-7.565489 9.560004 -5.508293\nNa V O\n6 10 20\ndirect\n0.500012 0.600050 0.100014 Na\n0.000017 0.100033 0.600045 Na\n0.497175 0.799728 0.300650 Na\n0.003747 0.304082 0.800632 Na\n0.996219 0.895955 0.399347 Na\n0.502835 0.400203 0.899301 Na\n0.000050 0.600039 0.600013 V\n0.002372 0.800432 0.803072 V\n0.997632 0.399565 0.396934 V\n0.003314 0.207193 0.199785 V\n0.996637 0.992803 0.000188 V\n0.499923 0.100025 0.099980 V\n0.499438 0.299541 0.303521 V\n0.500635 0.900397 0.896436 V\n0.499769 0.709019 0.700238 V\n0.500274 0.490958 0.499807 V\n0.753194 0.954594 0.137704 O\n0.251868 0.451383 0.636511 O\n0.246835 0.245518 0.062260 O\n0.748164 0.748598 0.563537 O\n0.224114 0.647001 0.460866 O\n0.721510 0.151552 0.961033 O\n0.278491 0.048393 0.238941 O\n0.775951 0.553028 0.739179 O\n0.275652 0.234338 0.430455 O\n0.760372 0.746498 0.939949 O\n0.239525 0.453427 0.260045 O\n0.724308 0.965693 0.769529 O\n0.703254 0.345196 0.167362 O\n0.217058 0.844275 0.663088 O\n0.296649 0.854840 0.032623 O\n0.783036 0.355759 0.536958 O\n0.770868 0.146188 0.335921 O\n0.283975 0.647059 0.840394 O\n0.716036 0.552871 0.359651 O\n0.229092 0.053763 0.864031 O\n",
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"elements": [
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"density": 3.66942989276014,
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"volume": 437.75425352965107,
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"formula_full": "Na6 V10 O20",
"formula_reduced": "Na3V5O10",
"formula_anonymous": "A3B5C10",
"energy": -284.18503251,
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"spacegroup": 2
},
{
"id": "mp-1203334",
"created_at": "2022-09-04T14:47:23.590876Z",
"structure_string": "B4 P4 H36 N12\n1.0\n9.675927 0.000000 0.000000\n0.000000 6.254514 0.000000\n0.000000 1.912364 9.527854\nB P H N\n4 4 36 12\ndirect\n0.957641 0.556981 0.260638 B\n0.457641 0.943019 0.739362 B\n0.042359 0.443019 0.739362 B\n0.542359 0.056981 0.260638 B\n0.048808 0.829592 0.245573 P\n0.548808 0.670408 0.754427 P\n0.951192 0.170408 0.754427 P\n0.451192 0.329592 0.245573 P\n0.256786 0.814562 0.139704 H\n0.756786 0.685438 0.860296 H\n0.743214 0.185438 0.860296 H\n0.243214 0.314562 0.139704 H\n0.135570 0.924052 0.024018 H\n0.635570 0.575948 0.975982 H\n0.864430 0.075948 0.975982 H\n0.364430 0.424052 0.024018 H\n0.964642 0.186181 0.199334 H\n0.464642 0.313819 0.800666 H\n0.035358 0.813819 0.800666 H\n0.535358 0.686181 0.199334 H\n0.836890 0.999902 0.238342 H\n0.336890 0.500098 0.761658 H\n0.163110 0.000098 0.761658 H\n0.663110 0.499902 0.238342 H\n0.190935 0.967063 0.403449 H\n0.690935 0.532937 0.596551 H\n0.809065 0.032937 0.596551 H\n0.309065 0.467063 0.403449 H\n0.098447 0.744904 0.482929 H\n0.598447 0.755096 0.517071 H\n0.901553 0.255096 0.517071 H\n0.401553 0.244904 0.482929 H\n0.861179 0.555120 0.342186 H\n0.361179 0.944880 0.657814 H\n0.138821 0.444880 0.657814 H\n0.638821 0.055120 0.342186 H\n0.044348 0.419141 0.304087 H\n0.544348 0.080859 0.695913 H\n0.955652 0.580859 0.695913 H\n0.455652 0.919141 0.304087 H\n0.919825 0.551983 0.141826 H\n0.419825 0.948017 0.858174 H\n0.080175 0.448017 0.858174 H\n0.580175 0.051983 0.141826 H\n0.171115 0.912254 0.124964 N\n0.671115 0.587746 0.875036 N\n0.828885 0.087746 0.875036 N\n0.328885 0.412254 0.124964 N\n0.933644 0.029971 0.197166 N\n0.433644 0.470029 0.802834 N\n0.066356 0.970029 0.802834 N\n0.566356 0.529971 0.197166 N\n0.139423 0.829905 0.391841 N\n0.639423 0.670095 0.608159 N\n0.860577 0.170095 0.608159 N\n0.360577 0.329905 0.391841 N\n",
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],
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"formula_full": "B4 P4 H36 N12",
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"energy": -291.11991454,
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"spacegroup": 14
},
{
"id": "mp-755123",
"created_at": "2022-09-04T14:47:23.593188Z",
"structure_string": "Li10 Mn6 Nb4 O20\n1.0\n5.350435 0.184903 0.114958\n-2.779815 2.304509 7.278993\n2.216043 -10.392829 0.472088\nLi Mn Nb O\n10 6 4 20\ndirect\n0.499991 0.500298 0.499990 Li\n0.500029 0.499694 0.999987 Li\n0.228276 0.401638 0.244418 Li\n0.227301 0.401654 0.744579 Li\n0.772696 0.598347 0.755426 Li\n0.771742 0.598338 0.255548 Li\n0.384778 0.780436 0.742113 Li\n0.384461 0.780436 0.242545 Li\n0.615497 0.219548 0.257415 Li\n0.615248 0.219551 0.757874 Li\n0.999874 0.000034 0.250087 Mn\n0.692480 0.899066 0.503851 Mn\n0.307554 0.100896 0.996136 Mn\n0.999977 0.999990 0.750064 Mn\n0.691777 0.897589 0.003854 Mn\n0.308253 0.102419 0.496119 Mn\n0.095060 0.684627 0.493110 Nb\n0.095918 0.685717 0.993288 Nb\n0.904089 0.314325 0.506753 Nb\n0.904971 0.315396 0.006895 Nb\n0.049133 0.839259 0.879250 O\n0.048335 0.839789 0.380225 O\n0.951673 0.160210 0.119762 O\n0.950872 0.160726 0.620733 O\n0.327339 0.926913 0.616568 O\n0.326739 0.926813 0.117692 O\n0.673175 0.073200 0.382333 O\n0.672656 0.073080 0.883424 O\n0.152378 0.544254 0.618507 O\n0.152733 0.543982 0.118637 O\n0.847293 0.456010 0.381355 O\n0.847651 0.455746 0.881485 O\n0.223292 0.256346 0.381452 O\n0.223032 0.256176 0.881235 O\n0.776995 0.743817 0.618759 O\n0.776713 0.743676 0.118548 O\n0.421100 0.651544 0.381456 O\n0.421699 0.651879 0.881668 O\n0.578303 0.348136 0.618336 O\n0.578917 0.348445 0.118523 O\n",
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"formula_full": "Li10 Mn6 Nb4 O20",
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{
"id": "mp-1189703",
"created_at": "2022-09-04T14:47:23.647150Z",
"structure_string": "Yb4 Ge8 Pd4\n1.0\n-2.212791 4.508389 8.052969\n2.212791 -4.508389 8.052969\n2.212791 4.508389 -8.052969\nYb Ge Pd\n4 8 4\ndirect\n0.258799 0.000000 0.258799 Yb\n0.741201 0.000000 0.741201 Yb\n0.296865 0.796865 0.500000 Yb\n0.703135 0.203135 0.500000 Yb\n0.920153 0.420153 0.500000 Ge\n0.079847 0.579847 0.500000 Ge\n0.424723 0.424723 0.000000 Ge\n0.575277 0.575277 0.000000 Ge\n0.046911 0.193907 0.853004 Ge\n0.953089 0.806093 0.146996 Ge\n0.340903 0.193907 0.146996 Ge\n0.659097 0.806093 0.853004 Ge\n0.105017 0.352055 0.752962 Pd\n0.894983 0.647945 0.247038 Pd\n0.599093 0.352055 0.247038 Pd\n0.400907 0.647945 0.752962 Pd\n",
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},
{
"id": "mp-1227923",
"created_at": "2022-09-04T14:47:23.648903Z",
"structure_string": "Ba1 La3 Mn4 O12\n1.0\n3.950554 3.946924 3.946940\n-3.950541 3.946858 3.946993\n-3.950606 -3.946959 3.947028\nBa La Mn O\n1 3 4 12\ndirect\n0.999998 0.000000 0.000000 Ba\n0.500002 0.000002 0.500000 La\n0.000003 0.500004 0.500003 La\n0.500002 0.499999 0.999997 La\n0.500002 0.499997 0.500002 Mn\n0.500000 0.000000 0.000003 Mn\n0.999999 0.000002 0.499999 Mn\n0.000001 0.499995 0.000002 Mn\n0.257236 0.742764 0.514505 O\n0.257253 0.257260 0.999998 O\n0.742760 0.257236 0.485492 O\n0.742745 0.742740 0.000001 O\n0.257280 0.485528 0.257238 O\n0.257219 0.999964 0.742745 O\n0.742781 0.000037 0.257252 O\n0.742719 0.514472 0.742762 O\n0.485529 0.257288 0.742754 O\n0.514468 0.742715 0.257245 O\n0.000037 0.742784 0.742747 O\n0.999965 0.257214 0.257255 O\n",
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},
{
"id": "mp-1086665",
"created_at": "2022-09-04T14:47:23.695931Z",
"structure_string": "Nd2 Co2 As2 O2\n1.0\n4.065666 0.000000 0.000000\n0.000000 4.065666 0.000000\n0.000000 0.000000 8.066284\nNd Co As O\n2 2 2 2\ndirect\n0.000000 0.500000 0.854767 Nd\n0.500000 0.000000 0.145233 Nd\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.364000 As\n0.500000 0.000000 0.636000 As\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"formula_full": "Dy1 Ni1 Sb1",
"formula_reduced": "DyNiSb",
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{
"id": "mp-558227",
"created_at": "2022-09-04T14:47:23.708739Z",
"structure_string": "K2 Rb1 Mn2 F7\n1.0\n-2.141774 2.141774 10.997647\n2.141774 -2.141774 10.997647\n2.141774 2.141774 -10.997647\nK Rb Mn F\n2 1 2 7\ndirect\n0.313795 0.313795 0.000000 K\n0.686205 0.686205 0.000000 K\n0.500000 0.500000 0.000000 Rb\n0.900830 0.900830 0.000000 Mn\n0.099170 0.099170 0.000000 Mn\n0.401273 0.901273 0.500000 F\n0.901273 0.401273 0.500000 F\n0.195343 0.195343 0.000000 F\n0.804657 0.804657 0.000000 F\n0.000000 0.000000 0.000000 F\n0.098727 0.598727 0.500000 F\n0.598727 0.098727 0.500000 F\n",
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"formula_full": "K2 Rb1 Mn2 F7",
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{
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"created_at": "2022-09-04T14:47:23.877561Z",
"structure_string": "Hf10 Ir6\n1.0\n3.986714 -6.905192 0.000000\n3.986714 6.905192 0.000000\n0.000000 0.000000 5.527256\nHf Ir\n10 6\ndirect\n0.666667 0.333333 0.000000 Hf\n0.333333 0.666667 0.000000 Hf\n0.333333 0.666667 0.500000 Hf\n0.666667 0.333333 0.500000 Hf\n0.759625 0.759625 0.750000 Hf\n0.240375 0.000000 0.750000 Hf\n0.000000 0.240375 0.750000 Hf\n0.240375 0.240375 0.250000 Hf\n0.759625 0.000000 0.250000 Hf\n0.000000 0.759625 0.250000 Hf\n0.399051 0.399051 0.750000 Ir\n0.600949 0.000000 0.750000 Ir\n0.000000 0.600949 0.750000 Ir\n0.600949 0.600949 0.250000 Ir\n0.399051 0.000000 0.250000 Ir\n0.000000 0.399051 0.250000 Ir\n",
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"elements": [
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"chemical_system": "Hf-Ir",
"density": 16.03246616557024,
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"volume": 304.31994405451576,
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"formula_full": "Hf10 Ir6",
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}