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{
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{
"id": "mp-1179312",
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"structure_string": "Sr2 H32 O20\n1.0\n4.613938 4.477430 0.000000\n-4.613938 4.477430 0.000000\n0.000000 0.190334 11.519211\nSr H O\n2 32 20\ndirect\n0.975632 0.008395 0.739666 Sr\n0.008395 0.975632 0.239666 Sr\n0.428471 0.972017 0.625872 H\n0.273680 0.841624 0.546996 H\n0.596737 0.270683 0.655633 H\n0.688518 0.156081 0.541175 H\n0.145301 0.328306 0.560657 H\n0.282324 0.420715 0.662442 H\n0.949543 0.571457 0.630952 H\n0.704315 0.606255 0.650832 H\n0.328306 0.145301 0.060657 H\n0.420715 0.282324 0.162442 H\n0.606255 0.704315 0.150832 H\n0.571457 0.949543 0.130952 H\n0.270683 0.596737 0.155633 H\n0.156081 0.688518 0.041175 H\n0.972017 0.428471 0.125872 H\n0.841624 0.273680 0.046996 H\n0.651399 0.048577 0.369118 H\n0.617635 0.299381 0.351137 H\n0.367820 0.710422 0.360403 H\n0.352479 0.958188 0.389962 H\n0.683328 0.643034 0.359304 H\n0.816768 0.717528 0.469902 H\n0.035502 0.353328 0.380686 H\n0.283637 0.370097 0.358526 H\n0.643034 0.683328 0.859304 H\n0.717528 0.816768 0.969902 H\n0.353328 0.035502 0.880686 H\n0.370097 0.283637 0.858526 H\n0.958188 0.352479 0.889962 H\n0.710422 0.367820 0.860403 H\n0.048577 0.651399 0.869118 H\n0.299381 0.617635 0.851137 H\n0.511459 0.468976 0.691042 O\n0.468976 0.511459 0.191042 O\n0.477341 0.501716 0.320144 O\n0.501716 0.477341 0.820144 O\n0.288171 0.901919 0.624834 O\n0.660843 0.130459 0.625082 O\n0.130554 0.372550 0.641862 O\n0.842592 0.680493 0.624558 O\n0.372550 0.130554 0.141862 O\n0.680493 0.842592 0.124558 O\n0.130459 0.660843 0.125082 O\n0.901919 0.288171 0.124834 O\n0.711699 0.187201 0.383087 O\n0.273020 0.827698 0.386357 O\n0.797774 0.742428 0.385145 O\n0.161054 0.273879 0.387757 O\n0.742428 0.797774 0.885145 O\n0.273879 0.161054 0.887757 O\n0.827698 0.273020 0.886357 O\n0.187201 0.711699 0.883087 O\n",
"nsites": 54,
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"elements": [
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"formula_full": "Sr2 H32 O20",
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"formula_anonymous": "AB10C16",
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"updated_at": "2021-11-28T01:37:48.338000Z",
"spacegroup": 9
},
{
"id": "mp-1367209",
"created_at": "2022-09-04T14:46:59.612014Z",
"structure_string": "Ca1 Nd2 Ti2 Mn2 O12\n1.0\n5.372140 0.000000 0.000000\n0.041787 5.438814 0.000000\n0.009794 0.034025 7.672894\nCa Nd Ti Mn O\n1 2 2 2 12\ndirect\n0.996265 0.963071 0.249623 Ca\n0.010121 0.042712 0.749846 Nd\n0.510795 0.455154 0.250369 Nd\n0.006623 0.508700 0.983896 Ti\n0.500812 0.982047 0.513346 Ti\n0.003798 0.498079 0.499368 Mn\n0.502433 0.994570 0.001116 Mn\n0.941268 0.493281 0.746667 O\n0.779355 0.210664 0.036475 O\n0.788439 0.216463 0.463833 O\n0.719140 0.722796 0.046591 O\n0.722808 0.717865 0.454666 O\n0.565797 0.984781 0.752695 O\n0.434948 0.012426 0.246273 O\n0.273872 0.275802 0.529395 O\n0.275032 0.273734 0.971677 O\n0.201307 0.791191 0.525098 O\n0.207193 0.797176 0.975129 O\n0.070434 0.509106 0.254231 O\n",
"nsites": 19,
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"density_atomic": 0.08475061797303958,
"volume": 224.18715585111343,
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"formula_full": "Ca1 Nd2 Ti2 Mn2 O12",
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},
{
"id": "mp-1026720",
"created_at": "2022-09-04T14:46:59.612128Z",
"structure_string": "Ce1 Mg14 Bi1\n1.0\n6.527915 0.074294 0.000000\n-3.199617 5.541899 0.000000\n0.000000 0.000000 10.386302\nCe Mg Bi\n1 14 1\ndirect\n0.168977 0.334488 0.125000 Ce\n0.164006 0.332003 0.625000 Mg\n0.162873 0.831436 0.625000 Mg\n0.665617 0.326687 0.125000 Mg\n0.667313 0.334781 0.625000 Mg\n0.665617 0.838929 0.125000 Mg\n0.667313 0.832531 0.625000 Mg\n0.338444 0.170446 0.386529 Mg\n0.338444 0.170446 0.863471 Mg\n0.338444 0.668000 0.386529 Mg\n0.338444 0.668000 0.863471 Mg\n0.830817 0.165409 0.381248 Mg\n0.830817 0.165409 0.868752 Mg\n0.825958 0.662979 0.374447 Mg\n0.825958 0.662979 0.875553 Mg\n0.170957 0.835478 0.125000 Bi\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Bi-Ce-Mg",
"density": 3.026640474172841,
"density_atomic": 0.04230401707232799,
"volume": 378.21467338774215,
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"formula_full": "Ce1 Mg14 Bi1",
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"spacegroup": 38
},
{
"id": "mp-1200288",
"created_at": "2022-09-04T14:46:59.612602Z",
"structure_string": "Pr8 Si16 P48\n1.0\n5.093792 -14.085175 0.000000\n5.093792 14.085175 0.000000\n0.000000 0.000000 10.410252\nPr Si P\n8 16 48\ndirect\n0.310808 0.689192 0.259131 Pr\n0.689192 0.310808 0.759131 Pr\n0.580653 0.419347 0.352492 Pr\n0.419347 0.580653 0.852492 Pr\n0.765936 0.234064 0.238529 Pr\n0.234064 0.765936 0.738529 Pr\n0.959479 0.040521 0.776952 Pr\n0.040521 0.959479 0.276952 Pr\n0.342526 0.012161 0.135561 Si\n0.657474 0.987839 0.635561 Si\n0.012161 0.342526 0.635561 Si\n0.987839 0.657474 0.135561 Si\n0.349997 0.993295 0.468434 Si\n0.650003 0.006705 0.968434 Si\n0.993295 0.349997 0.968434 Si\n0.006705 0.650003 0.468434 Si\n0.758817 0.920130 0.176538 Si\n0.241183 0.079870 0.676538 Si\n0.920130 0.758817 0.676538 Si\n0.079870 0.241183 0.176538 Si\n0.603928 0.736859 0.495288 Si\n0.396072 0.263141 0.995288 Si\n0.736859 0.603928 0.995288 Si\n0.263141 0.396072 0.495288 Si\n0.450103 0.964610 0.165953 P\n0.549897 0.035390 0.665953 P\n0.964610 0.450103 0.665953 P\n0.035390 0.549897 0.165953 P\n0.492553 0.199834 0.999502 P\n0.507447 0.800166 0.499502 P\n0.199834 0.492553 0.499502 P\n0.800166 0.507447 0.999502 P\n0.843549 0.156451 0.500432 P\n0.156451 0.843549 0.000432 P\n0.958257 0.041743 0.074933 P\n0.041743 0.958257 0.574933 P\n0.568861 0.102228 0.466308 P\n0.431139 0.897772 0.966308 P\n0.102228 0.568861 0.966308 P\n0.897772 0.431139 0.466308 P\n0.800732 0.893741 0.375495 P\n0.199268 0.106259 0.875495 P\n0.893741 0.800732 0.875495 P\n0.106259 0.199268 0.375495 P\n0.424566 0.575434 0.215558 P\n0.575434 0.424566 0.715558 P\n0.772496 0.227504 0.952612 P\n0.227504 0.772496 0.452612 P\n0.469365 0.530635 0.391231 P\n0.530635 0.469365 0.891231 P\n0.327940 0.084783 0.316813 P\n0.672060 0.915217 0.816813 P\n0.084783 0.327940 0.816813 P\n0.915217 0.672060 0.316813 P\n0.616935 0.701522 0.100204 P\n0.383065 0.298478 0.600204 P\n0.701522 0.616935 0.600204 P\n0.298478 0.383065 0.100204 P\n0.654800 0.345200 0.147850 P\n0.345200 0.654800 0.647850 P\n0.922559 0.077441 0.499777 P\n0.077441 0.922559 0.999777 P\n0.681563 0.318437 0.477519 P\n0.318437 0.681563 0.977519 P\n0.329157 0.270095 0.183462 P\n0.670843 0.729905 0.683462 P\n0.270095 0.329157 0.683462 P\n0.729905 0.670843 0.183462 P\n0.638747 0.953115 0.177249 P\n0.361253 0.046885 0.677249 P\n0.953115 0.638747 0.677249 P\n0.046885 0.361253 0.177249 P\n",
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"elements": [
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"formula_full": "Pr8 Si16 P48",
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"energy": -414.88940223,
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{
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"structure_string": "Al2 H6 O6\n1.0\n5.039579 0.000000 0.000000\n-2.469900 4.455216 0.000000\n-0.828666 -2.144366 4.841484\nAl H O\n2 6 6\ndirect\n0.171516 0.333993 0.002158 Al\n0.828484 0.666007 0.997842 Al\n0.585985 0.913914 0.797798 H\n0.089078 0.630902 0.406840 H\n0.414015 0.086086 0.202202 H\n0.910922 0.369098 0.593160 H\n0.662714 0.781952 0.414095 H\n0.337286 0.218048 0.585905 H\n0.226145 0.096509 0.210173 O\n0.041832 0.524347 0.784080 O\n0.958168 0.475653 0.215920 O\n0.415062 0.266648 0.784445 O\n0.773855 0.903491 0.789827 O\n0.584938 0.733352 0.215555 O\n",
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{
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"structure_string": "Pr2 Se2 F1\n1.0\n3.268646 0.000000 0.000000\n0.000000 3.268646 0.000000\n0.000000 0.000000 13.920753\nPr Se F\n2 2 1\ndirect\n0.500000 0.500000 0.168906 Pr\n0.500000 0.500000 0.831094 Pr\n0.500000 0.500000 0.630261 Se\n0.500000 0.500000 0.369739 Se\n0.500000 0.500000 0.000000 F\n",
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{
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{
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{
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"structure_string": "K1 Cr1 Cl3\n1.0\n4.977920 0.000000 0.000000\n0.000000 4.977920 0.000000\n0.000000 0.000000 4.970616\nK Cr Cl\n1 1 3\ndirect\n0.000000 0.000000 0.996758 K\n0.500000 0.500000 0.485070 Cr\n0.500000 0.000000 0.485365 Cl\n0.500000 0.500000 0.985042 Cl\n0.000000 0.500000 0.485365 Cl\n",
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