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{
"id": "mp-1213238",
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"structure_string": "Cu2 H4 N4 Cl8\n1.0\n7.665379 0.000000 0.000000\n0.000000 7.665379 0.000000\n0.000000 0.000000 7.542132\nCu H N Cl\n2 4 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.404790 H\n0.000000 0.000000 0.595210 H\n0.500000 0.500000 0.904790 H\n0.500000 0.500000 0.095210 H\n0.500000 0.000000 0.250000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.631055 0.368945 0.000000 Cl\n0.368945 0.631055 0.000000 Cl\n0.868945 0.868945 0.500000 Cl\n0.131055 0.131055 0.500000 Cl\n0.188259 0.188259 0.000000 Cl\n0.811741 0.811741 0.000000 Cl\n0.688259 0.311741 0.500000 Cl\n0.311741 0.688259 0.500000 Cl\n",
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{
"id": "mp-8689",
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"structure_string": "V4 Ge1 Se8\n1.0\n0.000000 5.123400 5.123400\n5.123400 0.000000 5.123400\n5.123400 5.123400 0.000000\nV Ge Se\n4 1 8\ndirect\n0.602180 0.602180 0.193460 V\n0.602180 0.602180 0.602180 V\n0.193460 0.602180 0.602180 V\n0.602180 0.193460 0.602180 V\n0.000000 0.000000 0.000000 Ge\n0.368723 0.368723 0.368723 Se\n0.893831 0.368723 0.368723 Se\n0.368723 0.893831 0.368723 Se\n0.368723 0.368723 0.893831 Se\n0.860681 0.860681 0.860681 Se\n0.417957 0.860681 0.860681 Se\n0.860681 0.417957 0.860681 Se\n0.860681 0.860681 0.417957 Se\n",
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},
{
"id": "mp-1246544",
"created_at": "2022-09-04T14:47:25.540220Z",
"structure_string": "Ti4 W4 N12\n1.0\n5.272428 -0.227874 -1.062209\n-2.147312 7.693552 1.155384\n-3.228550 -1.011185 8.821054\nTi W N\n4 4 12\ndirect\n0.240340 0.252101 0.289224 Ti\n0.759660 0.747899 0.710776 Ti\n0.166028 0.901884 0.485162 Ti\n0.833972 0.098116 0.514838 Ti\n0.051779 0.909247 0.142841 W\n0.948221 0.090753 0.857159 W\n0.962081 0.542532 0.345220 W\n0.037919 0.457468 0.654780 W\n0.416937 0.000318 0.326999 N\n0.583063 0.999682 0.673001 N\n0.048920 0.869815 0.940231 N\n0.951080 0.130185 0.059769 N\n0.843367 0.745960 0.243006 N\n0.156633 0.254040 0.756994 N\n0.290914 0.643236 0.573086 N\n0.709086 0.356764 0.426914 N\n0.117678 0.459596 0.251270 N\n0.882322 0.540404 0.748730 N\n0.912763 0.870184 0.575875 N\n0.087237 0.129816 0.424125 N\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.479331927886032,
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"volume": 331.8174909783118,
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"formula_full": "Ti4 W4 N12",
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},
{
"id": "mp-26015",
"created_at": "2022-09-04T14:47:25.542773Z",
"structure_string": "Li4 Co4 P12 O36\n1.0\n9.434822 0.000000 0.000000\n-3.019400 8.943673 0.000000\n-2.495562 -4.253654 8.366818\nLi Co P O\n4 4 12 36\ndirect\n0.355881 0.151100 0.324067 Li\n0.347042 0.932250 0.502720 Li\n0.644119 0.848900 0.675933 Li\n0.652958 0.067750 0.497280 Li\n0.098625 0.297568 0.212669 Co\n0.748326 0.230371 0.275342 Co\n0.251674 0.769629 0.724658 Co\n0.901375 0.702432 0.787331 Co\n0.306569 0.432945 0.591357 P\n0.571152 0.338058 0.706442 P\n0.944917 0.212422 0.838497 P\n0.487526 0.849687 0.103607 P\n0.002194 0.609248 0.354254 P\n0.512474 0.150313 0.896393 P\n0.997806 0.390752 0.645746 P\n0.811282 0.911547 0.076784 P\n0.693431 0.567055 0.408643 P\n0.428848 0.661942 0.293558 P\n0.188718 0.088453 0.923216 P\n0.055083 0.787578 0.161503 P\n0.155127 0.748610 0.495727 O\n0.726466 0.479319 0.745503 O\n0.634249 0.382007 0.355576 O\n0.365618 0.186983 0.930379 O\n0.151004 0.359573 0.629936 O\n0.430942 0.400973 0.710313 O\n0.502801 0.176371 0.555867 O\n0.365751 0.617993 0.644424 O\n0.955432 0.273759 0.004621 O\n0.001369 0.373603 0.803930 O\n0.196214 0.139601 0.090571 O\n0.044568 0.726241 0.995379 O\n0.367021 0.824489 0.954699 O\n0.844873 0.251390 0.504273 O\n0.906692 0.836235 0.170041 O\n0.733386 0.681967 0.579780 O\n0.803786 0.860399 0.909429 O\n0.212777 0.925110 0.296828 O\n0.404220 0.696736 0.139324 O\n0.093308 0.163765 0.829959 O\n0.497199 0.823629 0.444133 O\n0.634382 0.813017 0.069621 O\n0.569058 0.599027 0.289687 O\n0.117678 0.902447 0.811706 O\n0.559642 0.014904 0.252606 O\n0.969866 0.431083 0.322916 O\n0.273534 0.520681 0.254497 O\n0.440358 0.985096 0.747394 O\n0.882322 0.097553 0.188294 O\n0.848996 0.640427 0.370064 O\n0.595780 0.303264 0.860676 O\n0.266614 0.318033 0.420220 O\n0.030134 0.568917 0.677084 O\n0.998631 0.626397 0.196070 O\n0.787223 0.074890 0.703172 O\n0.632979 0.175511 0.045301 O\n",
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],
"chemical_system": "Co-Li-O-P",
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"formula_full": "Li4 Co4 P12 O36",
"formula_reduced": "LiCo(PO3)3",
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"spacegroup": 2
},
{
"id": "mp-697144",
"created_at": "2022-09-04T14:47:25.543956Z",
"structure_string": "Rb2 H4 N2\n1.0\n4.226728 0.000000 0.000000\n0.000000 4.882702 0.000000\n0.000000 0.956098 6.392511\nRb H N\n2 4 2\ndirect\n0.750000 0.804646 0.295604 Rb\n0.250000 0.195354 0.704396 Rb\n0.561709 0.656128 0.845913 H\n0.061709 0.343872 0.154087 H\n0.438291 0.343872 0.154087 H\n0.938291 0.656128 0.845913 H\n0.750000 0.736307 0.754150 N\n0.250000 0.263693 0.245850 N\n",
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"volume": 131.9277039749013,
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},
{
"id": "mp-532477",
"created_at": "2022-09-04T14:47:25.551058Z",
"structure_string": "Nd18 Ti20 O60\n1.0\n7.872847 0.000000 0.000000\n-3.861082 -8.769601 0.000000\n-0.333148 0.051123 -17.574027\nNd Ti O\n18 20 60\ndirect\n0.671271 0.381983 0.865894 Nd\n0.436199 0.811442 0.945108 Nd\n0.167472 0.391775 0.857129 Nd\n0.273485 0.584350 0.658551 Nd\n0.925892 0.810380 0.938949 Nd\n0.032463 0.011930 0.739734 Nd\n0.769065 0.590885 0.656429 Nd\n0.877021 0.791100 0.463454 Nd\n0.518917 0.013985 0.738893 Nd\n0.638467 0.208069 0.541436 Nd\n0.371334 0.793453 0.457886 Nd\n0.475297 0.993203 0.260214 Nd\n0.230279 0.402038 0.344613 Nd\n0.970468 0.995996 0.255792 Nd\n0.075526 0.188602 0.061542 Nd\n0.720402 0.409917 0.340359 Nd\n0.833379 0.606639 0.140325 Nd\n0.325182 0.610183 0.138750 Nd\n0.795807 0.099753 0.900580 Ti\n0.994678 0.497460 0.000120 Ti\n0.304545 0.099048 0.903735 Ti\n0.501861 0.495076 0.002195 Ti\n0.397827 0.297257 0.697057 Ti\n0.599787 0.699166 0.799666 Ti\n0.901076 0.300649 0.697375 Ti\n0.100127 0.699351 0.799541 Ti\n0.005211 0.496491 0.501248 Ti\n0.202986 0.907869 0.599041 Ti\n0.491848 0.492796 0.501116 Ti\n0.702022 0.902677 0.598792 Ti\n0.807134 0.100003 0.402694 Ti\n0.599727 0.700055 0.300378 Ti\n0.099262 0.699814 0.299937 Ti\n0.296839 0.101947 0.403239 Ti\n0.208141 0.906844 0.098995 Ti\n0.403606 0.298075 0.196937 Ti\n0.893451 0.296875 0.198438 Ti\n0.699216 0.906458 0.100784 Ti\n0.556168 0.112260 0.917349 O\n0.374243 0.319326 0.931069 O\n0.772500 0.963361 0.991327 O\n0.604422 0.636445 0.909187 O\n0.275484 0.553797 0.990295 O\n0.950375 0.289091 0.960122 O\n0.655157 0.911008 0.836007 O\n0.160636 0.318252 0.724436 O\n0.325053 0.646763 0.806071 O\n0.829794 0.237800 0.808037 O\n0.991472 0.564676 0.889821 O\n0.221372 0.877743 0.870080 O\n0.981090 0.520334 0.730348 O\n0.208719 0.831694 0.708598 O\n0.372194 0.167802 0.793045 O\n0.876591 0.753413 0.791497 O\n0.038889 0.079954 0.871930 O\n0.549906 0.486034 0.764112 O\n0.270340 0.107675 0.643050 O\n0.761690 0.521451 0.523660 O\n0.926120 0.849334 0.608499 O\n0.443590 0.443378 0.610988 O\n0.590425 0.761806 0.690205 O\n0.811642 0.077956 0.671706 O\n0.579577 0.717251 0.531230 O\n0.788384 0.022800 0.506122 O\n0.965556 0.376667 0.593633 O\n0.475328 0.950053 0.592719 O\n0.640829 0.281161 0.675437 O\n0.146796 0.690084 0.562509 O\n0.860804 0.313185 0.437096 O\n0.361357 0.721496 0.324994 O\n0.526186 0.050184 0.405532 O\n0.024467 0.638082 0.408802 O\n0.199429 0.956890 0.488512 O\n0.435855 0.285040 0.464511 O\n0.181225 0.920834 0.328164 O\n0.408590 0.233564 0.308275 O\n0.575648 0.567733 0.392288 O\n0.071980 0.143497 0.383334 O\n0.250202 0.501025 0.472242 O\n0.747382 0.886753 0.361622 O\n0.450729 0.511591 0.240246 O\n0.126997 0.253154 0.210333 O\n0.956097 0.909999 0.124972 O\n0.787921 0.164863 0.292040 O\n0.623885 0.833790 0.209150 O\n0.020490 0.477932 0.273639 O\n0.791362 0.114520 0.136563 O\n0.006728 0.435244 0.109532 O\n0.170055 0.762340 0.191259 O\n0.677296 0.358851 0.199603 O\n0.838570 0.680620 0.274180 O\n0.326339 0.085180 0.165104 O\n0.059766 0.712661 0.037008 O\n0.731905 0.465683 0.005128 O\n0.378890 0.378248 0.094215 O\n0.200188 0.022257 0.005196 O\n0.619274 0.679921 0.071510 O\n0.433892 0.869339 0.077500 O\n",
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{
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{
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{
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},
{
"id": "mp-1175331",
"created_at": "2022-09-04T14:47:25.898710Z",
"structure_string": "Li7 Mn5 O12\n1.0\n5.240244 0.000000 0.000000\n-2.048803 5.661196 0.000000\n-0.954899 -1.566679 7.455362\nLi Mn O\n7 5 12\ndirect\n0.499702 0.752197 0.004148 Li\n0.503140 0.076756 0.338558 Li\n0.492980 0.405970 0.658807 Li\n0.500298 0.247803 0.995852 Li\n0.507020 0.594030 0.341193 Li\n0.496860 0.923244 0.661442 Li\n0.000000 0.000000 0.500000 Li\n0.003955 0.831803 0.830447 Mn\n0.000000 0.500000 0.500000 Mn\n0.996045 0.168197 0.169553 Mn\n0.001695 0.323884 0.826959 Mn\n0.998305 0.676116 0.173041 Mn\n0.784603 0.551697 0.924611 O\n0.771720 0.880269 0.238927 O\n0.765392 0.227754 0.588214 O\n0.764427 0.062488 0.920065 O\n0.763862 0.404520 0.264049 O\n0.790106 0.692973 0.589374 O\n0.235573 0.937512 0.079935 O\n0.209894 0.307027 0.410626 O\n0.236138 0.595480 0.735951 O\n0.215397 0.448303 0.075389 O\n0.234608 0.772246 0.411786 O\n0.228280 0.119731 0.761073 O\n",
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"volume": 221.17112972145853,
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"formula_full": "Li7 Mn5 O12",
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{
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"created_at": "2022-09-04T14:47:25.579826Z",
"structure_string": "Sr8 Ta4 Fe4 O24\n1.0\n0.000000 5.667175 0.000000\n-5.678529 0.000000 8.006480\n5.679620 0.000000 8.005158\nSr Ta Fe O\n8 4 4 24\ndirect\n0.487398 0.123457 0.626212 Sr\n0.487398 0.623457 0.126212 Sr\n0.987398 0.876543 0.873788 Sr\n0.987398 0.376543 0.373788 Sr\n0.012602 0.123457 0.126212 Sr\n0.012602 0.623457 0.626212 Sr\n0.512602 0.876543 0.373788 Sr\n0.512602 0.376543 0.873788 Sr\n0.000000 0.750000 0.250000 Ta\n0.000000 0.250000 0.750000 Ta\n0.500000 0.250000 0.250000 Ta\n0.500000 0.750000 0.750000 Ta\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.494926 0.651311 0.601239 O\n0.494926 0.151311 0.101239 O\n0.994926 0.848689 0.398761 O\n0.994926 0.348689 0.898761 O\n0.505074 0.348689 0.398761 O\n0.505074 0.848689 0.898761 O\n0.005074 0.151311 0.601239 O\n0.005074 0.651311 0.101239 O\n0.233827 0.877529 0.648613 O\n0.233827 0.377529 0.148613 O\n0.733827 0.122471 0.851387 O\n0.733827 0.622471 0.351387 O\n0.766173 0.122471 0.351387 O\n0.766173 0.622471 0.851387 O\n0.266173 0.877529 0.148613 O\n0.266173 0.377529 0.648613 O\n0.770696 0.895691 0.130105 O\n0.770696 0.395691 0.630105 O\n0.270696 0.104309 0.369895 O\n0.270696 0.604309 0.869895 O\n0.229304 0.104309 0.869895 O\n0.229304 0.604309 0.369895 O\n0.729304 0.895691 0.630105 O\n0.729304 0.395691 0.130105 O\n",
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"elements": [
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],
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"density": 6.5481387965912985,
"density_atomic": 0.07762114333787473,
"volume": 515.3235095479747,
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"formula_full": "Sr8 Ta4 Fe4 O24",
"formula_reduced": "Sr2TaFeO6",
"formula_anonymous": "ABC2D6",
"energy": -335.69440604,
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"updated_at": "2021-11-28T01:38:07.038000Z",
"spacegroup": 14
},
{
"id": "mp-780391",
"created_at": "2022-09-04T14:47:25.582411Z",
"structure_string": "Li2 Mn2 P6 H2 O20\n1.0\n4.909008 0.000000 0.000000\n0.000000 8.702995 0.000000\n0.000000 6.812548 9.339713\nLi Mn P H O\n2 2 6 2 20\ndirect\n0.560035 0.500000 0.750000 Li\n0.439965 0.500000 0.250000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.999050 0.724751 0.537726 P\n0.768207 0.000000 0.250000 P\n0.999050 0.275249 0.962274 P\n0.000950 0.724751 0.037726 P\n0.231793 0.000000 0.750000 P\n0.000950 0.275249 0.462274 P\n0.000000 0.500000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.809286 0.182978 0.913369 O\n0.296020 0.273106 0.927863 O\n0.901276 0.527581 0.585505 O\n0.901276 0.472419 0.914495 O\n0.594758 0.918329 0.189975 O\n0.977311 0.849288 0.363650 O\n0.296020 0.726894 0.572137 O\n0.809286 0.817022 0.586631 O\n0.977311 0.150712 0.136350 O\n0.594758 0.081671 0.310025 O\n0.405242 0.918329 0.689975 O\n0.022689 0.849288 0.863650 O\n0.190714 0.182978 0.413369 O\n0.703980 0.273106 0.427863 O\n0.022689 0.150712 0.636350 O\n0.405242 0.081671 0.810025 O\n0.098724 0.527581 0.085505 O\n0.098724 0.472419 0.414495 O\n0.703980 0.726894 0.072137 O\n0.190714 0.817022 0.086631 O\n",
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],
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"density": 2.6284416299746507,
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"formula_full": "Li2 Mn2 P6 H2 O20",
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}
]
}