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{
"id": "mp-29736",
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"structure_string": "Y2 Al2 Ge2\n1.0\n2.036596 -5.236052 0.000000\n2.036596 5.236052 0.000000\n0.000000 0.000000 5.786273\nY Al Ge\n2 2 2\ndirect\n0.310256 0.689744 0.250000 Y\n0.689744 0.310256 0.750000 Y\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.394401 0.605599 0.750000 Ge\n0.605599 0.394401 0.250000 Ge\n",
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{
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{
"id": "mp-976291",
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"structure_string": "Li2 Al2 H8\n1.0\n-2.287878 2.287878 5.109060\n2.287878 -2.287878 5.109060\n2.287878 2.287878 -5.109060\nLi Al H\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.580442 0.507647 0.420032 H\n0.087615 0.160410 0.579968 H\n0.910410 0.830442 0.572795 H\n0.257647 0.337615 0.427205 H\n0.169558 0.742353 0.079968 H\n0.662385 0.089590 0.920032 H\n0.839590 0.419558 0.927205 H\n0.492353 0.912385 0.072795 H\n",
"nsites": 12,
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],
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"volume": 106.97116329415573,
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"formula_full": "Li2 Al2 H8",
"formula_reduced": "LiAlH4",
"formula_anonymous": "ABC4",
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{
"id": "mp-780182",
"created_at": "2022-09-04T14:45:11.790901Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.098779 0.000000 0.000000\n4.522078 7.925090 0.000000\n4.268914 2.795872 10.425220\nLi Mn B O\n9 12 12 36\ndirect\n0.227351 0.030091 0.661526 Li\n0.388920 0.253224 0.156366 Li\n0.036509 0.903327 0.171101 Li\n0.260831 0.415719 0.914193 Li\n0.432578 0.576230 0.408662 Li\n0.552339 0.388327 0.677501 Li\n0.724032 0.565758 0.160390 Li\n0.744853 0.922650 0.407324 Li\n0.869013 0.711374 0.671838 Li\n0.074550 0.233851 0.132167 Mn\n0.260878 0.070684 0.885611 Mn\n0.099630 0.588616 0.383723 Mn\n0.557540 0.094747 0.628979 Mn\n0.394721 0.587025 0.126953 Mn\n0.790573 0.262469 0.383653 Mn\n0.221922 0.720645 0.630265 Mn\n0.621474 0.445702 0.881422 Mn\n0.398440 0.948269 0.382806 Mn\n0.908866 0.382903 0.627983 Mn\n0.708230 0.912362 0.130557 Mn\n0.915556 0.763399 0.882080 Mn\n0.065609 0.579581 0.126068 B\n0.446795 0.272228 0.373027 B\n0.244220 0.390205 0.621279 B\n0.739183 0.238549 0.126863 B\n0.586654 0.107358 0.876681 B\n0.096826 0.924971 0.374724 B\n0.905409 0.058318 0.630935 B\n0.396849 0.906308 0.127354 B\n0.263669 0.741695 0.867949 B\n0.751262 0.620374 0.371067 B\n0.565653 0.739730 0.629967 B\n0.944116 0.414987 0.872845 B\n0.051493 0.103637 0.337623 O\n0.010909 0.130009 0.619158 O\n0.167475 0.414717 0.106711 O\n0.391033 0.187819 0.337424 O\n0.122962 0.655734 0.173692 O\n0.299343 0.207911 0.653601 O\n0.590479 0.349632 0.073016 O\n0.080443 0.497537 0.594387 O\n0.809050 0.063406 0.140697 O\n0.587571 0.176682 0.437439 O\n0.098836 0.319104 0.915372 O\n0.375849 0.454341 0.340467 O\n0.527056 0.043914 0.816856 O\n0.997950 0.856993 0.364857 O\n0.353439 0.460240 0.612264 O\n0.803030 0.315814 0.168718 O\n0.236936 0.986215 0.091940 O\n0.741377 0.173068 0.598756 O\n0.502125 0.736349 0.130793 O\n0.519790 0.281686 0.866128 O\n0.250134 0.813185 0.419865 O\n0.715877 0.981493 0.944549 O\n0.192006 0.662532 0.835191 O\n0.678587 0.530268 0.355495 O\n0.444501 0.008725 0.159536 O\n0.629531 0.556038 0.690080 O\n0.901465 0.674879 0.094389 O\n0.412594 0.818985 0.586738 O\n0.199507 0.917057 0.843882 O\n0.881307 0.539136 0.436290 O\n0.404048 0.634589 0.927779 O\n0.685916 0.805783 0.321025 O\n0.875015 0.327806 0.843351 O\n0.655617 0.834181 0.610748 O\n0.854838 0.590768 0.857489 O\n0.949165 0.879533 0.670813 O\n",
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"chemical_system": "B-Li-Mn-O",
"density": 3.1530668362042626,
"density_atomic": 0.09178602088939682,
"volume": 751.7484616001142,
"volume_molar": 6.5610652925642645,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
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"energy": -556.02300552,
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"spacegroup": 1
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{
"id": "mp-541146",
"created_at": "2022-09-04T14:45:11.871635Z",
"structure_string": "Ge8 C8 Se12 F24\n1.0\n0.000000 8.221507 8.221507\n8.221507 0.000000 8.221507\n8.221507 8.221507 0.000000\nGe C Se F\n8 8 12 24\ndirect\n0.826948 0.826948 0.826948 Ge\n0.730843 0.423052 0.423052 Ge\n0.423052 0.730843 0.423052 Ge\n0.423052 0.423052 0.730843 Ge\n0.826948 0.519157 0.826948 Ge\n0.826948 0.826948 0.519157 Ge\n0.519157 0.826948 0.826948 Ge\n0.423052 0.423052 0.423052 Ge\n0.899132 0.899132 0.899132 C\n0.947396 0.350868 0.350868 C\n0.350868 0.947396 0.350868 C\n0.350868 0.350868 0.947396 C\n0.899132 0.302604 0.899132 C\n0.899132 0.899132 0.302604 C\n0.302604 0.899132 0.899132 C\n0.350868 0.350868 0.350868 C\n0.922654 0.577346 0.922654 Se\n0.672654 0.327346 0.327346 Se\n0.327346 0.672654 0.672654 Se\n0.672654 0.327346 0.672654 Se\n0.327346 0.327346 0.672654 Se\n0.672654 0.672654 0.327346 Se\n0.922654 0.922654 0.577346 Se\n0.577346 0.922654 0.922654 Se\n0.922654 0.577346 0.577346 Se\n0.577346 0.577346 0.922654 Se\n0.327346 0.672654 0.327346 Se\n0.577346 0.922654 0.577346 Se\n0.790468 0.979625 0.979625 F\n0.999718 0.270375 0.459532 F\n0.270375 0.999718 0.270375 F\n0.270375 0.270375 0.999718 F\n0.999718 0.459532 0.270375 F\n0.270375 0.459532 0.999718 F\n0.270375 0.999718 0.459532 F\n0.979625 0.790468 0.979625 F\n0.979625 0.979625 0.790468 F\n0.790468 0.250282 0.979625 F\n0.790468 0.979625 0.250282 F\n0.979625 0.250282 0.979625 F\n0.250282 0.790468 0.979625 F\n0.250282 0.979625 0.790468 F\n0.979625 0.979625 0.250282 F\n0.459532 0.999718 0.270375 F\n0.459532 0.270375 0.999718 F\n0.999718 0.270375 0.270375 F\n0.459532 0.270375 0.270375 F\n0.270375 0.459532 0.270375 F\n0.270375 0.270375 0.459532 F\n0.979625 0.790468 0.250282 F\n0.979625 0.250282 0.790468 F\n0.250282 0.979625 0.979625 F\n",
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{
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"structure_string": "Sb2 S2 I4\n1.0\n5.523541 0.000000 0.000000\n0.000000 12.343028 0.000000\n0.000000 0.000000 6.394551\nSb S I\n2 2 4\ndirect\n0.750000 0.296720 0.170951 Sb\n0.750000 0.796720 0.329049 Sb\n0.750000 0.631988 0.146889 S\n0.750000 0.131988 0.353111 S\n0.250000 0.886633 0.252244 I\n0.250000 0.386633 0.247756 I\n0.750000 0.719440 0.751561 I\n0.750000 0.219440 0.748439 I\n",
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{
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"structure_string": "Cd4 Br4 O4\n1.0\n7.512552 0.000000 0.000000\n0.000000 5.515130 0.000000\n0.000000 2.768349 6.159925\nCd Br O\n4 4 4\ndirect\n0.871565 0.007032 0.213843 Cd\n0.371565 0.992968 0.286157 Cd\n0.128435 0.992968 0.786157 Cd\n0.628435 0.007032 0.713843 Cd\n0.605909 0.633706 0.188874 Br\n0.105909 0.366294 0.311126 Br\n0.394091 0.366294 0.811126 Br\n0.894091 0.633706 0.688874 Br\n0.638445 0.137994 0.344294 O\n0.138445 0.862006 0.155706 O\n0.361555 0.862006 0.655706 O\n0.861555 0.137994 0.844294 O\n",
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{
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}