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{
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{
"id": "mp-1208416",
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"structure_string": "Ti6 P8 N4 O36\n1.0\n17.013159 0.000000 0.000000\n0.000000 5.414982 0.000000\n0.000000 0.145029 8.518341\nTi P N O\n6 8 4 36\ndirect\n0.115978 0.468576 0.098362 Ti\n0.615978 0.531424 0.901638 Ti\n0.282766 0.760556 0.250664 Ti\n0.782766 0.239444 0.749336 Ti\n0.950165 0.947892 0.602489 Ti\n0.450165 0.052108 0.397511 Ti\n0.195781 0.963427 0.924360 P\n0.695781 0.036573 0.075640 P\n0.371026 0.556275 0.574210 P\n0.871026 0.443725 0.425790 P\n0.100899 0.946131 0.325648 P\n0.600899 0.053869 0.674352 P\n0.463412 0.574549 0.171810 P\n0.963412 0.425451 0.828190 P\n0.155378 0.429974 0.576913 N\n0.655378 0.570026 0.423087 N\n0.911055 0.968942 0.130399 N\n0.411055 0.031058 0.869601 N\n0.911902 0.695184 0.440162 O\n0.411902 0.304816 0.559838 O\n0.260322 0.946099 0.052195 O\n0.760322 0.053901 0.947805 O\n0.191339 0.925189 0.346479 O\n0.691339 0.074811 0.653521 O\n0.854626 0.990907 0.680592 O\n0.354626 0.009093 0.319408 O\n0.431527 0.765840 0.549573 O\n0.931527 0.234160 0.450427 O\n0.649921 0.794703 0.053237 O\n0.149921 0.205297 0.946763 O\n0.304332 0.573851 0.450728 O\n0.804332 0.426149 0.549272 O\n0.210064 0.511942 0.181150 O\n0.710064 0.488058 0.818850 O\n0.495178 0.804655 0.259432 O\n0.995178 0.195345 0.740568 O\n0.232756 0.976698 0.759342 O\n0.732756 0.023302 0.240658 O\n0.337920 0.580954 0.741959 O\n0.837920 0.419046 0.258041 O\n0.373112 0.596802 0.152177 O\n0.873112 0.403198 0.847823 O\n0.480212 0.343492 0.276095 O\n0.980212 0.656508 0.723905 O\n0.058787 0.937288 0.482538 O\n0.558787 0.062712 0.517462 O\n0.083746 0.189595 0.233653 O\n0.583746 0.810405 0.766347 O\n0.505311 0.548849 0.014938 O\n0.005311 0.451151 0.985062 O\n0.138622 0.742322 0.935577 O\n0.638622 0.257678 0.064423 O\n0.070261 0.730231 0.223118 O\n0.570261 0.269769 0.776882 O\n",
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{
"id": "mp-982",
"created_at": "2022-09-04T14:44:12.309801Z",
"structure_string": "Tm1 Pd3\n1.0\n4.100146 0.000000 0.000000\n0.000000 4.100146 0.000000\n0.000000 0.000000 4.100146\nTm Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
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{
"id": "mp-1283030",
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"structure_string": "Fe4 O4\n1.0\n2.187140 -2.276903 0.009451\n2.153902 2.265889 -4.342669\n2.180729 2.253758 4.346890\nFe O\n4 4\ndirect\n0.500001 0.000000 0.500001 Fe\n0.500001 0.500000 0.000001 Fe\n0.999997 0.999999 0.999998 Fe\n0.000001 0.500001 0.500000 Fe\n0.979378 0.250528 0.730447 O\n0.479436 0.250136 0.230453 O\n0.020622 0.749472 0.269554 O\n0.520564 0.749864 0.769547 O\n",
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"formula_full": "Fe4 O4",
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{
"id": "mp-1236066",
"created_at": "2022-09-04T14:44:12.435078Z",
"structure_string": "Li1 Pr2 Ta2 Cl2 O7\n1.0\n3.915574 -0.000292 -1.005127\n-0.821395 5.958831 -3.198775\n0.347026 0.105697 9.481088\nLi Pr Ta Cl O\n1 2 2 2 7\ndirect\n0.434566 0.777078 0.870103 Li\n0.284976 0.902100 0.570432 Pr\n0.662424 0.188928 0.325182 Pr\n0.968680 0.153631 0.938121 Ta\n0.045870 0.789544 0.092444 Ta\n0.671820 0.608034 0.344205 Cl\n0.297014 0.474845 0.594206 Cl\n0.452077 0.106365 0.904746 O\n0.547463 0.807462 0.095650 O\n0.944807 0.806708 0.890319 O\n0.008225 0.468564 0.017184 O\n0.847021 0.047356 0.694377 O\n0.079444 0.164971 0.159467 O\n0.172280 0.972932 0.345232 O\n",
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"elements": [
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"density_atomic": 0.062304547092283266,
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"formula_full": "Li1 Pr2 Ta2 Cl2 O7",
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{
"id": "mp-561245",
"created_at": "2022-09-04T14:44:12.669937Z",
"structure_string": "Sr8 Si2 Pt1 O14\n1.0\n2.899395 9.555867 0.000000\n-2.899395 9.555867 0.000000\n0.000000 2.566036 6.809026\nSr Si Pt O\n8 2 1 14\ndirect\n0.524442 0.519798 0.201107 Sr\n0.890286 0.924895 0.457411 Sr\n0.835739 0.832617 0.994761 Sr\n0.683872 0.688284 0.711251 Sr\n0.480202 0.475558 0.798893 Sr\n0.167383 0.164261 0.005239 Sr\n0.075105 0.109714 0.542589 Sr\n0.311716 0.316128 0.288749 Sr\n0.309175 0.347965 0.705504 Si\n0.652035 0.690825 0.294496 Si\n0.003368 0.996632 0.000000 Pt\n0.011814 0.596342 0.700515 O\n0.322123 0.838152 0.859730 O\n0.437515 0.387280 0.540232 O\n0.969617 0.954966 0.758734 O\n0.365305 0.287552 0.928729 O\n0.712448 0.634695 0.071271 O\n0.161848 0.677877 0.140270 O\n0.880837 0.583122 0.346140 O\n0.403658 0.988186 0.299485 O\n0.682692 0.156327 0.142289 O\n0.045034 0.030383 0.241266 O\n0.843673 0.317308 0.857711 O\n0.416878 0.119163 0.653860 O\n0.612720 0.562485 0.459768 O\n",
"nsites": 25,
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"elements": [
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"formula_full": "Sr8 Si2 Pt1 O14",
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"energy": -176.47332914,
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"spacegroup": 5
},
{
"id": "mp-1190125",
"created_at": "2022-09-04T14:44:12.674609Z",
"structure_string": "Ba2 Br4 F16\n1.0\n-4.942410 4.942410 4.093514\n4.942410 -4.942410 4.093514\n4.942410 4.942410 -4.093514\nBa Br F\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.144365 0.526585 0.934322 Br\n0.592262 0.210043 0.065678 Br\n0.789957 0.855635 0.382219 Br\n0.473415 0.407738 0.617781 Br\n0.088316 0.556176 0.703861 F\n0.852315 0.384454 0.296139 F\n0.615546 0.911684 0.467861 F\n0.443824 0.147685 0.532139 F\n0.712000 0.903765 0.164145 F\n0.739620 0.547856 0.835855 F\n0.452144 0.288000 0.191764 F\n0.096235 0.260380 0.808236 F\n0.198752 0.484690 0.165493 F\n0.319197 0.033259 0.834507 F\n0.966741 0.801248 0.285938 F\n0.515310 0.680803 0.714062 F\n0.714086 0.116604 0.919445 F\n0.197159 0.794641 0.080555 F\n0.205359 0.285914 0.402518 F\n0.883396 0.802841 0.597482 F\n",
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"formula_full": "Ba2 Br4 F16",
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{
"id": "mp-1518083",
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"structure_string": "Sr2 La1 Bi1 O6\n1.0\n0.000000 -4.414142 -4.414142\n4.414142 0.000000 -4.414142\n4.414142 -4.414142 -0.000000\nSr La Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 La\n-0.000000 -0.000000 0.000000 Bi\n0.761158 0.238842 0.238842 O\n0.238842 0.761158 0.761158 O\n0.761158 0.238842 0.761158 O\n0.238842 0.761158 0.238842 O\n0.761158 0.761158 0.238842 O\n0.238842 0.238842 0.761158 O\n",
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{
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"structure_string": "Cs2 Ga14\n1.0\n9.942953 -3.385575 0.000000\n9.942953 3.385575 0.000000\n8.790165 0.000000 5.749560\nCs Ga\n2 14\ndirect\n0.194770 0.194770 0.194770 Cs\n0.805230 0.805230 0.805230 Cs\n0.784730 0.784730 0.203407 Ga\n0.203407 0.784730 0.784730 Ga\n0.455207 0.455207 0.455207 Ga\n0.544793 0.544793 0.544793 Ga\n0.417695 0.818167 0.818167 Ga\n0.818167 0.818167 0.417695 Ga\n0.818167 0.417695 0.818167 Ga\n0.181833 0.582305 0.181833 Ga\n0.582305 0.181833 0.181833 Ga\n0.181833 0.181833 0.582305 Ga\n0.796593 0.215270 0.215270 Ga\n0.215270 0.215270 0.796593 Ga\n0.215270 0.796593 0.215270 Ga\n0.784730 0.203407 0.784730 Ga\n",
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{
"id": "mp-1518847",
"created_at": "2022-09-04T14:44:12.720605Z",
"structure_string": "Sr2 Hf1 Nb1 O6\n1.0\n0.000000 -4.116442 -4.116442\n4.116442 0.000000 -4.116442\n4.116442 -4.116442 0.000000\nSr Hf Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748419 0.251581 0.251581 O\n0.251581 0.748419 0.748419 O\n0.748419 0.251581 0.748419 O\n0.251581 0.748419 0.251581 O\n0.748419 0.748419 0.251581 O\n0.251581 0.251581 0.748419 O\n",
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"formula_full": "Sr2 Hf1 Nb1 O6",
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{
"id": "mp-1200192",
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"structure_string": "Tb8 B24 Ru4\n1.0\n3.686984 0.000000 0.000000\n0.000000 9.181201 0.000000\n0.000000 0.000000 11.545495\nTb B Ru\n8 24 4\ndirect\n0.000000 0.323098 0.413937 Tb\n0.000000 0.676902 0.586063 Tb\n0.000000 0.823098 0.086063 Tb\n0.000000 0.176902 0.913937 Tb\n0.000000 0.944075 0.372605 Tb\n0.000000 0.055925 0.627395 Tb\n0.000000 0.444075 0.127395 Tb\n0.000000 0.555925 0.872605 Tb\n0.500000 0.554176 0.432512 B\n0.500000 0.445824 0.567488 B\n0.500000 0.054176 0.067488 B\n0.500000 0.945824 0.932512 B\n0.500000 0.747433 0.419879 B\n0.500000 0.252567 0.580121 B\n0.500000 0.247433 0.080121 B\n0.500000 0.752567 0.919879 B\n0.500000 0.790434 0.267083 B\n0.500000 0.209566 0.732917 B\n0.500000 0.290434 0.232917 B\n0.500000 0.709566 0.767083 B\n0.500000 0.632612 0.185372 B\n0.500000 0.367388 0.814628 B\n0.500000 0.132612 0.314628 B\n0.500000 0.867388 0.685372 B\n0.500000 0.984854 0.212974 B\n0.500000 0.015146 0.787026 B\n0.500000 0.484854 0.287026 B\n0.500000 0.515146 0.712974 B\n0.500000 0.612144 0.030838 B\n0.500000 0.387856 0.969162 B\n0.500000 0.112144 0.469162 B\n0.500000 0.887856 0.530838 B\n0.000000 0.638165 0.321217 Ru\n0.000000 0.361835 0.678783 Ru\n0.000000 0.138165 0.178783 Ru\n0.000000 0.861835 0.821217 Ru\n",
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"volume": 390.8258722288542,
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"formula_full": "Tb8 B24 Ru4",
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},
{
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"elements": [
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],
"chemical_system": "Al-Mg-O",
"density": 3.467604876256724,
"density_atomic": 0.10274919121860983,
"volume": 953.7787970660964,
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"formula_full": "Mg14 Al28 O56",
"formula_reduced": "MgAl2O4",
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"updated_at": "2021-11-28T01:36:29.792000Z",
"spacegroup": 12
},
{
"id": "mp-1202972",
"created_at": "2022-09-04T14:44:12.357480Z",
"structure_string": "Er8 Nb12 Ge16\n1.0\n7.006664 0.000000 0.000000\n0.000000 7.181595 0.000000\n0.000000 0.000000 13.593951\nEr Nb Ge\n8 12 16\ndirect\n0.496214 0.325657 0.094558 Er\n0.996214 0.174343 0.405442 Er\n0.503786 0.674343 0.594558 Er\n0.003786 0.825657 0.905442 Er\n0.503786 0.674343 0.905442 Er\n0.003786 0.825657 0.594558 Er\n0.496214 0.325657 0.405442 Er\n0.996214 0.174343 0.094558 Er\n0.665101 0.012041 0.750000 Nb\n0.165101 0.487959 0.750000 Nb\n0.334899 0.987959 0.250000 Nb\n0.834899 0.512041 0.250000 Nb\n0.840624 0.328781 0.626368 Nb\n0.340624 0.171219 0.873632 Nb\n0.159376 0.671219 0.126368 Nb\n0.659376 0.828781 0.373632 Nb\n0.159376 0.671219 0.373632 Nb\n0.659376 0.828781 0.126368 Nb\n0.840624 0.328781 0.873632 Nb\n0.340624 0.171219 0.626368 Nb\n0.805419 0.639496 0.750000 Ge\n0.305419 0.860504 0.750000 Ge\n0.194581 0.360504 0.250000 Ge\n0.694581 0.139496 0.250000 Ge\n0.540566 0.379265 0.750000 Ge\n0.040566 0.120735 0.750000 Ge\n0.459434 0.620735 0.250000 Ge\n0.959434 0.879265 0.250000 Ge\n0.675325 0.037874 0.541460 Ge\n0.175325 0.462126 0.958540 Ge\n0.324675 0.962126 0.041460 Ge\n0.824675 0.537874 0.458540 Ge\n0.324675 0.962126 0.458540 Ge\n0.824675 0.537874 0.041460 Ge\n0.675325 0.037874 0.958540 Ge\n0.175325 0.462126 0.541460 Ge\n",
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}
]
}