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{
"id": "jvasp-40709",
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"structure_string": "Li6 Ni4 O2 F10\n1.0\n5.068196 -0.011018 -0.003459\n-1.702119 4.773663 -0.003842\n-1.675697 -2.370418 8.710020\nLi Ni O F\n6 4 2 10\ndirect\n0.862306 0.112310 0.724967 Li\n0.458347 0.208435 0.916587 Li\n0.220952 0.470956 0.441702 Li\n0.791762 0.541523 0.583336 Li\n0.124948 0.875009 0.250080 Li\n0.541660 0.791726 0.083332 Li\n0.964462 0.714439 0.928816 Ni\n0.291627 0.041676 0.583333 Ni\n0.618920 0.368912 0.237849 Ni\n0.041704 0.291673 0.083333 Ni\n0.280977 0.052396 0.083332 O\n0.802425 0.530951 0.083333 O\n0.102060 0.887196 0.748998 F\n0.708059 0.959192 0.919511 F\n0.211713 0.460554 0.919563 F\n0.446110 0.231244 0.417665 F\n0.049303 0.283965 0.583334 F\n0.646895 0.361775 0.748991 F\n0.971525 0.686402 0.417680 F\n0.533924 0.799344 0.583335 F\n0.374173 0.625312 0.247154 F\n0.872810 0.121663 0.247105 F\n",
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"structure_string": "Ta6 Se2 I14\n1.0\n3.807006 -6.593927 -0.000000\n3.807006 6.593927 0.000000\n-0.000000 -0.000000 13.744326\nTa Se I\n6 2 14\ndirect\n0.129531 0.870470 0.750260 Ta\n0.259062 0.129531 0.250260 Ta\n0.870470 0.740939 0.250260 Ta\n0.129531 0.259062 0.750260 Ta\n0.740939 0.870470 0.750260 Ta\n0.870470 0.129531 0.250260 Ta\n0.000000 0.000000 0.888516 Se\n0.000000 0.000000 0.388515 Se\n0.830926 0.661852 0.614310 I\n0.169075 0.338149 0.114310 I\n0.661852 0.830926 0.114310 I\n0.830926 0.169075 0.614310 I\n0.666668 0.333334 0.144112 I\n0.333334 0.666668 0.644112 I\n0.994688 0.497345 0.863389 I\n0.005313 0.502657 0.363389 I\n0.497344 0.502657 0.363389 I\n0.338149 0.169075 0.614310 I\n0.502657 0.005313 0.863389 I\n0.497345 0.994688 0.363389 I\n0.502657 0.497344 0.863389 I\n0.169075 0.830926 0.114310 I\n",
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{
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"created_at": "2022-09-04T14:37:33.280129Z",
"updated_at": "2022-09-04T14:37:33.280150Z",
"structure_string": "Ca2 Ni8 O12\n1.0\n3.027488 0.000000 0.000000\n-1.513744 4.833384 0.000000\n0.000000 0.000000 14.709895\nCa Ni O\n2 8 12\ndirect\n0.659661 0.319321 0.750000 Ca\n0.340341 0.680679 0.250000 Ca\n0.862606 0.725213 0.041088 Ni\n0.410887 0.821770 0.632739 Ni\n0.137393 0.274785 0.958912 Ni\n0.589115 0.178229 0.367262 Ni\n0.862606 0.725213 0.458912 Ni\n0.137393 0.274785 0.541089 Ni\n0.589115 0.178229 0.132738 Ni\n0.410887 0.821770 0.867262 Ni\n0.776228 0.552455 0.577640 O\n0.223773 0.447545 0.422360 O\n0.223773 0.447545 0.077640 O\n0.776228 0.552455 0.922360 O\n0.042138 0.084274 0.651066 O\n0.499999 0.000000 0.500000 O\n0.957864 0.915726 0.151066 O\n0.042138 0.084274 0.848935 O\n0.499999 0.000000 0.000000 O\n0.332145 0.664290 0.750000 O\n0.957864 0.915726 0.348934 O\n0.667854 0.335709 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:37:07.139804Z",
"updated_at": "2022-09-04T14:37:07.139827Z",
"structure_string": "Sr6 Ca2 Ir2 O12\n1.0\n6.827558 -0.003948 -0.156336\n-0.159867 6.825688 -0.156336\n-0.003859 -0.003948 6.829347\nSr Ca Ir O\n6 2 2 12\ndirect\n0.750000 0.385550 0.114449 Sr\n0.614449 0.885551 0.249999 Sr\n0.885551 0.250000 0.614449 Sr\n0.114449 0.750000 0.385550 Sr\n0.385551 0.114449 0.750000 Sr\n0.250000 0.614449 0.885550 Sr\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.917587 0.713103 0.050541 O\n0.050542 0.917587 0.713103 O\n0.082412 0.286897 0.949458 O\n0.949458 0.082412 0.286896 O\n0.550542 0.213103 0.417587 O\n0.213103 0.417587 0.550542 O\n0.449458 0.786897 0.582412 O\n0.417587 0.550542 0.213103 O\n0.286896 0.949458 0.082412 O\n0.713103 0.050541 0.917587 O\n0.582412 0.449458 0.786896 O\n0.786897 0.582412 0.449457 O\n",
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{
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"created_at": "2022-09-04T14:37:07.345280Z",
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"structure_string": "Li8 H6 Br2 O6\n1.0\n0.000000 5.395024 -0.059685\n7.481055 0.000000 0.000000\n0.000000 -0.380700 -6.432519\nLi H Br O\n8 6 2 6\ndirect\n0.072854 0.750000 0.919171 Li\n0.349851 0.478733 0.135101 Li\n0.349851 0.021267 0.135101 Li\n0.402312 0.750000 0.686613 Li\n0.597687 0.250000 0.313388 Li\n0.650148 0.978733 0.864900 Li\n0.650148 0.521266 0.864900 Li\n0.927145 0.250000 0.080830 Li\n0.806256 0.535297 0.230968 H\n0.806256 0.964702 0.230968 H\n0.838169 0.750000 0.628914 H\n0.161830 0.250000 0.371087 H\n0.193744 0.035297 0.769033 H\n0.193744 0.464702 0.769033 H\n0.166101 0.750000 0.334217 Br\n0.833898 0.250000 0.665784 Br\n0.289830 0.947530 0.851291 O\n0.289830 0.552469 0.851291 O\n0.244244 0.250000 0.238952 O\n0.755755 0.750000 0.761049 O\n0.710169 0.447530 0.148709 O\n0.710169 0.052469 0.148709 O\n",
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{
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"created_at": "2022-09-04T14:37:13.015989Z",
"updated_at": "2022-09-04T14:37:13.016005Z",
"structure_string": "Na4 B4 Se14\n1.0\n6.388333 0.000000 2.040369\n2.820497 7.354333 2.190133\n-0.017909 0.041082 11.077096\nNa B Se\n4 4 14\ndirect\n0.672875 0.181759 0.034873 Na\n0.889507 0.318241 0.465127 Na\n0.327125 0.818240 0.965127 Na\n0.110493 0.681759 0.534873 Na\n0.835737 0.614170 0.150248 B\n0.600155 0.885830 0.349752 B\n0.164263 0.385830 0.849753 B\n0.399845 0.114170 0.650248 B\n0.913252 0.901245 0.275387 Se\n0.089884 0.598755 0.224613 Se\n0.630304 0.854150 0.669618 Se\n0.154073 0.645849 0.830382 Se\n0.369697 0.145849 0.330382 Se\n0.845927 0.354151 0.169618 Se\n0.197965 0.218351 0.022386 Se\n0.802035 0.781648 0.977614 Se\n0.438702 0.281649 0.477614 Se\n0.910117 0.401245 0.775387 Se\n0.482425 0.250000 0.750000 Se\n0.517576 0.750000 0.250000 Se\n0.561298 0.718351 0.522386 Se\n0.086748 0.098755 0.724614 Se\n",
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"updated_at": "2022-09-04T14:37:33.383791Z",
"structure_string": "Tl3 Ir1 N6 O12\n1.0\n6.857030 -0.000000 3.958908\n2.285677 6.464870 3.958908\n-0.000000 -0.000000 7.917817\nTl Ir N O\n3 1 6 12\ndirect\n0.500000 0.500000 0.500000 Tl\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Ir\n0.821224 0.821224 0.178777 N\n0.178777 0.821224 0.178776 N\n0.178776 0.178776 0.821224 N\n0.821224 0.178776 0.821224 N\n0.178777 0.821224 0.821224 N\n0.821224 0.178776 0.178777 N\n0.418371 0.000000 0.581629 O\n0.000000 0.418371 0.581629 O\n0.000000 0.000000 0.581629 O\n0.000000 0.581629 0.000000 O\n0.000000 0.581629 0.418371 O\n0.418371 0.000000 0.000000 O\n0.000000 0.418371 0.000000 O\n0.581629 0.000000 0.418372 O\n0.581629 0.418371 0.000000 O\n0.418371 0.581629 0.000000 O\n0.581629 0.000000 0.000000 O\n0.000000 0.000000 0.418371 O\n",
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"created_at": "2022-09-04T14:37:13.046128Z",
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"created_at": "2022-09-04T14:37:34.014279Z",
"updated_at": "2022-09-04T14:37:34.014308Z",
"structure_string": "Er4 Nb4 O14\n1.0\n3.640582 -6.305673 -0.000000\n3.640582 6.305673 0.000000\n0.000000 -4.203783 5.945046\nEr Nb O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Er\n-0.000000 0.500000 -0.000000 Er\n-0.000000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n-0.000000 0.000000 0.500000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 -0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.874999 0.625000 0.875001 O\n0.152240 0.902240 0.152240 O\n0.152240 0.902240 0.597760 O\n0.402240 0.652240 0.402241 O\n0.402240 0.652240 0.847760 O\n0.847759 0.097760 0.402241 O\n0.152240 0.347760 0.597760 O\n0.597759 0.347760 0.152240 O\n0.597759 0.347760 0.597760 O\n0.597759 0.902240 0.152240 O\n0.125000 0.375000 0.125000 O\n0.402240 0.097760 0.847760 O\n0.847759 0.097760 0.847760 O\n0.847759 0.652240 0.402241 O\n",
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"structure_string": "Nd4 Ru4 O14\n1.0\n6.368997 -0.000000 3.677142\n2.122999 6.004748 3.677142\n-0.000000 -0.000000 7.354283\nNd Ru O\n4 4 14\ndirect\n0.500000 0.500000 0.499999 Nd\n-0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 -0.000000 Nd\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 -0.000000 Ru\n-0.000000 0.500000 -0.000000 Ru\n0.671395 0.078605 0.078605 O\n0.078605 0.078605 0.671395 O\n0.671395 0.671395 0.078604 O\n0.328605 0.921395 0.921394 O\n0.375000 0.375000 0.374999 O\n0.671395 0.078605 0.671394 O\n0.078605 0.671395 0.078605 O\n0.328605 0.921395 0.328604 O\n0.328605 0.328605 0.921394 O\n0.921395 0.921395 0.328604 O\n0.921395 0.328605 0.921394 O\n0.078605 0.671395 0.671394 O\n0.625000 0.625000 0.624999 O\n0.921395 0.328605 0.328604 O\n",
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"created_at": "2022-09-04T14:37:19.661553Z",
"updated_at": "2022-09-04T14:37:19.661576Z",
"structure_string": "Mg2 B4 H16\n1.0\n4.306414 0.000000 0.000000\n0.000000 5.334074 0.000000\n0.000000 0.000000 8.450067\nMg B H\n2 4 16\ndirect\n0.000000 0.716394 0.504380 Mg\n0.000000 0.283605 0.004379 Mg\n0.000000 0.527151 0.246233 B\n0.000000 0.472848 0.746233 B\n0.499999 0.055282 0.976933 B\n0.499999 0.944718 0.476932 B\n0.240398 0.524532 0.676218 H\n0.721794 -0.003306 0.563262 H\n0.000000 0.595546 0.870056 H\n0.721794 0.003306 0.063262 H\n0.499999 0.718083 0.444111 H\n0.000000 0.244815 0.763396 H\n0.240398 0.475467 0.176218 H\n0.000000 0.755184 0.263396 H\n0.278205 0.003306 0.063262 H\n0.759601 0.475467 0.176218 H\n0.000000 0.404454 0.370055 H\n0.499999 0.932985 0.856965 H\n0.499999 0.067014 0.356964 H\n0.278205 -0.003306 0.563262 H\n0.759601 0.524532 0.676218 H\n0.499999 0.281916 0.944111 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mg",
"B",
"H"
],
"chemical_system": "B-H-Mg",
"density": 0.9237652816753309,
"density_atomic": 0.1133411756936143,
"volume": 194.10421557184793,
"volume_molar": 5.3132859467411455,
"formula_full": "Mg2 B4 H16",
"formula_reduced": "Mg(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.133770383333333,
"spacegroup": 26
}
]
}