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{
"id": "mp-1233093",
"created_at": "2022-09-04T14:47:09.056424Z",
"structure_string": "Ba6 Mg1 Ir6 O18\n1.0\n5.702472 -0.025664 -0.043396\n-2.859465 5.253367 0.296736\n0.073622 1.132009 15.003858\nBa Mg Ir O\n6 1 6 18\ndirect\n0.006330 0.993913 0.750404 Ba\n0.052822 0.153907 0.279352 Ba\n0.310807 0.618632 0.899606 Ba\n0.349612 0.688558 0.590310 Ba\n0.618791 0.224163 0.057579 Ba\n0.701826 0.420266 0.423841 Ba\n0.853173 0.715073 0.171258 Mg\n0.949038 0.897415 0.992778 Ir\n0.025922 0.051940 0.504786 Ir\n0.341221 0.690387 0.160906 Ir\n0.375698 0.764566 0.349222 Ir\n0.652783 0.305115 0.837548 Ir\n0.672628 0.341554 0.653041 Ir\n0.223407 0.422305 0.441320 O\n0.589390 0.670707 0.069136 O\n0.829714 0.680695 0.565810 O\n0.318072 0.065296 0.923005 O\n0.061340 0.660326 0.071957 O\n0.160738 0.910206 0.408355 O\n0.871208 0.158764 0.912012 O\n0.888202 0.185442 0.599511 O\n0.690238 0.971491 0.429390 O\n0.044448 0.087998 0.101118 O\n0.356381 0.131952 0.576930 O\n0.800616 0.633101 0.899354 O\n0.495670 0.458388 0.742002 O\n0.551354 0.618436 0.265229 O\n0.525710 0.034732 0.752223 O\n0.963241 0.490383 0.743302 O\n0.497003 0.013286 0.238697 O\n0.055950 0.607672 0.264126 O\n",
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],
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"volume": 446.6133739956452,
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},
{
"id": "mp-1204338",
"created_at": "2022-09-04T14:47:22.701412Z",
"structure_string": "Co6 B6 P6 H12 O36\n1.0\n-3.983009 -6.898774 0.000000\n-3.983009 6.898774 0.000000\n0.000000 0.000000 -12.687264\nCo B P H O\n6 6 6 12 36\ndirect\n0.978299 0.146802 0.341207 Co\n0.853198 0.831497 0.674541 Co\n0.168503 0.021701 0.007874 Co\n0.847856 0.762847 0.174274 Co\n0.237153 0.085009 0.507608 Co\n0.914991 0.152144 0.840941 Co\n0.526766 0.744619 0.534838 B\n0.255381 0.782147 0.868172 B\n0.217853 0.473234 0.201505 B\n0.583361 0.274268 0.132312 B\n0.725732 0.309092 0.465646 B\n0.690908 0.416639 0.798979 B\n0.783891 0.686881 0.430550 P\n0.313119 0.097011 0.763884 P\n0.902989 0.216109 0.097217 P\n0.279454 0.987280 0.258500 P\n0.012720 0.292175 0.591834 P\n0.707825 0.720546 0.925167 P\n0.709048 0.443879 0.263757 H\n0.556121 0.265169 0.597091 H\n0.734831 0.290952 0.930424 H\n0.309074 0.787644 0.371117 H\n0.212356 0.521430 0.704451 H\n0.478570 0.690926 0.037784 H\n0.492104 0.630487 0.217890 H\n0.369513 0.861617 0.551224 H\n0.138383 0.507896 0.884557 H\n0.646525 0.141573 0.332357 H\n0.858427 0.504952 0.665691 H\n0.495048 0.353475 0.999024 H\n0.693499 0.463801 0.188006 O\n0.536199 0.229697 0.521340 O\n0.770303 0.306501 0.854673 O\n0.392350 0.793580 0.493769 O\n0.206420 0.598770 0.827103 O\n0.401230 0.607650 0.160436 O\n0.192322 0.393518 0.295382 O\n0.606482 0.798804 0.628716 O\n0.201196 0.807678 0.962049 O\n0.735927 0.172937 0.392265 O\n0.827063 0.562990 0.725599 O\n0.437010 0.264073 0.058932 O\n0.835275 0.809301 0.328693 O\n0.190699 0.025974 0.662027 O\n0.974026 0.164725 0.995360 O\n0.235737 0.081161 0.351352 O\n0.918839 0.154576 0.684686 O\n0.845424 0.764263 0.018019 O\n0.572856 0.637541 0.461533 O\n0.362459 0.935315 0.794867 O\n0.064685 0.427144 0.128200 O\n0.491946 0.121515 0.216292 O\n0.878485 0.370431 0.549626 O\n0.629569 0.508054 0.882959 O\n0.766098 0.486590 0.401183 O\n0.513410 0.279509 0.734517 O\n0.720491 0.233902 0.067850 O\n0.267304 0.794186 0.296858 O\n0.205814 0.473118 0.630192 O\n0.526882 0.732696 0.963525 O\n0.932621 0.792465 0.517837 O\n0.207535 0.140157 0.851171 O\n0.859843 0.067379 0.184504 O\n0.138356 0.939409 0.166656 O\n0.060591 0.198947 0.499990 O\n0.801053 0.861644 0.833323 O\n",
"nsites": 66,
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"elements": [
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"B",
"P",
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"O"
],
"chemical_system": "B-Co-H-O-P",
"density": 2.839769694070204,
"density_atomic": 0.09465918421131404,
"volume": 697.238208314407,
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"formula_full": "Co6 B6 P6 H12 O36",
"formula_reduced": "CoBP(HO3)2",
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"energy": -470.38858746,
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"updated_at": "2021-11-28T01:37:56.795000Z",
"spacegroup": 144
},
{
"id": "mp-1093625",
"created_at": "2022-09-04T14:47:11.503058Z",
"structure_string": "Ga2 Cu1 Pd1\n1.0\n-4.764439 5.001602 7.069304\n4.764439 -5.001602 7.069304\n4.764439 5.001602 -7.069304\nGa Cu Pd\n2 1 1\ndirect\n0.000000 0.251399 0.251399 Ga\n0.000000 0.748601 0.748601 Ga\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"Cu",
"Pd"
],
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"density": 0.7624804278894528,
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"volume": 673.8411831724163,
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"formula_full": "Ga2 Cu1 Pd1",
"formula_reduced": "Ga2CuPd",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:56.792000Z",
"spacegroup": 71
},
{
"id": "mp-1096861",
"created_at": "2022-09-04T14:47:04.860892Z",
"structure_string": "Cd1\n1.0\n0.000000 2.265485 2.265485\n2.265485 0.000000 2.265485\n2.265485 2.265485 0.000000\nCd\n1\ndirect\n0.000000 0.000000 0.000000 Cd\n",
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"density_atomic": 0.04300177983194949,
"volume": 23.25485140168592,
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"formula_full": "Cd1",
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"formula_anonymous": "A",
"energy": -0.92288976,
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"updated_at": "2021-11-28T01:37:56.791000Z",
"spacegroup": 225
},
{
"id": "mp-1080667",
"created_at": "2022-09-04T14:47:22.391916Z",
"structure_string": "Al2 Co6\n1.0\n2.537181 -4.394527 0.000000\n2.537181 4.394527 0.000000\n0.000000 0.000000 4.085650\nAl Co\n2 6\ndirect\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.835126 0.164874 0.750000 Co\n0.835126 0.670252 0.750000 Co\n0.329748 0.164874 0.750000 Co\n0.164874 0.835126 0.250000 Co\n0.164874 0.329748 0.250000 Co\n0.670252 0.835126 0.250000 Co\n",
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"density": 7.428280633580205,
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"volume": 91.1076286600527,
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"formula_full": "Al2 Co6",
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"spacegroup": 194
},
{
"id": "mp-1215460",
"created_at": "2022-09-04T14:47:04.842368Z",
"structure_string": "Zn2 Ag1 Au1\n1.0\n3.048106 0.000000 0.000000\n0.000000 3.048106 0.000000\n0.000000 0.000000 7.071551\nZn Ag Au\n2 1 1\ndirect\n0.000000 0.000000 0.995892 Zn\n0.000000 0.000000 0.504108 Zn\n0.500000 0.500000 0.250000 Ag\n0.500000 0.500000 0.750000 Au\n",
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],
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"density": 11.010695862402583,
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"volume": 65.70142808749894,
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"formula_full": "Zn2 Ag1 Au1",
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{
"id": "mp-729333",
"created_at": "2022-09-04T14:47:09.769482Z",
"structure_string": "K8 Zr4 Si12 O40\n1.0\n11.865305 0.000000 0.000000\n0.000000 6.678790 0.000000\n0.000000 3.553914 12.890563\nK Zr Si O\n8 4 12 40\ndirect\n0.950628 0.177696 0.594549 K\n0.450628 0.822304 0.905451 K\n0.049372 0.822304 0.405451 K\n0.549372 0.177696 0.094549 K\n0.614123 0.325116 0.376713 K\n0.114123 0.674884 0.123287 K\n0.385877 0.674884 0.623287 K\n0.885877 0.325116 0.876713 K\n0.713575 0.871443 0.721362 Zr\n0.213575 0.128557 0.778638 Zr\n0.286425 0.128557 0.278638 Zr\n0.786425 0.871443 0.221362 Zr\n0.471847 0.160371 0.654281 Si\n0.971847 0.839629 0.845719 Si\n0.528153 0.839629 0.345719 Si\n0.028153 0.160371 0.154281 Si\n0.685813 0.407540 0.651663 Si\n0.185813 0.592460 0.848337 Si\n0.314187 0.592460 0.348337 Si\n0.814187 0.407540 0.151663 Si\n0.262492 0.211768 0.516983 Si\n0.762492 0.788232 0.983017 Si\n0.737508 0.788232 0.483017 Si\n0.237508 0.211768 0.016983 Si\n0.752392 0.192340 0.700726 O\n0.252392 0.807660 0.799274 O\n0.247608 0.807660 0.299274 O\n0.747608 0.192340 0.200726 O\n0.542614 0.946038 0.692521 O\n0.042614 0.053962 0.807479 O\n0.457386 0.053962 0.307479 O\n0.957386 0.946038 0.192521 O\n0.680452 0.558632 0.729210 O\n0.180452 0.441368 0.770790 O\n0.319548 0.441368 0.270790 O\n0.819548 0.558632 0.229210 O\n0.683710 0.832568 0.880542 O\n0.183710 0.167432 0.619458 O\n0.316290 0.167432 0.119458 O\n0.816290 0.832568 0.380542 O\n0.887284 0.799840 0.756947 O\n0.387284 0.200160 0.743053 O\n0.112716 0.200160 0.243053 O\n0.612716 0.799840 0.256947 O\n0.767202 0.921133 0.564753 O\n0.267202 0.078867 0.935247 O\n0.232798 0.078867 0.435247 O\n0.732798 0.921133 0.064753 O\n0.556293 0.361989 0.616440 O\n0.056293 0.638011 0.883560 O\n0.443707 0.638011 0.383560 O\n0.943707 0.361989 0.116440 O\n0.395937 0.152340 0.551794 O\n0.895937 0.847660 0.948206 O\n0.604063 0.847660 0.448206 O\n0.104063 0.152340 0.051794 O\n0.745835 0.534014 0.540245 O\n0.245835 0.465986 0.959755 O\n0.254165 0.465986 0.459755 O\n0.754165 0.534014 0.040245 O\n0.006031 0.601626 0.644868 O\n0.506031 0.398374 0.855132 O\n0.993969 0.398374 0.355132 O\n0.493969 0.601626 0.144868 O\n",
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"formula_full": "K8 Zr4 Si12 O40",
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{
"id": "mp-1173713",
"created_at": "2022-09-04T14:47:14.539717Z",
"structure_string": "Na6 Pr2 Ti4 Nb4 O24\n1.0\n5.538990 0.000000 0.000000\n0.000000 5.619416 0.000000\n0.000000 0.000000 15.647103\nNa Pr Ti Nb O\n6 2 4 4 24\ndirect\n0.999560 0.992424 0.371629 Na\n0.999560 0.992424 0.878371 Na\n0.500440 0.492424 0.878371 Na\n0.500440 0.492424 0.371629 Na\n0.504967 0.529826 0.625000 Na\n0.995033 0.029826 0.625000 Na\n0.505371 0.537962 0.125000 Pr\n0.994629 0.037962 0.125000 Pr\n0.006619 0.520019 0.995629 Ti\n0.006619 0.520019 0.254371 Ti\n0.493381 0.020019 0.254371 Ti\n0.493381 0.020019 0.995629 Ti\n0.005147 0.520931 0.751179 Nb\n0.494853 0.020931 0.751179 Nb\n0.494853 0.020931 0.498821 Nb\n0.005147 0.520931 0.498821 Nb\n0.068914 0.474203 0.125000 O\n0.066427 0.475006 0.625000 O\n0.207651 0.202256 0.481470 O\n0.219947 0.207135 0.990138 O\n0.219947 0.207135 0.259862 O\n0.207651 0.202256 0.768530 O\n0.280053 0.707135 0.259862 O\n0.292349 0.702256 0.481470 O\n0.292349 0.702256 0.768530 O\n0.280053 0.707135 0.990138 O\n0.431086 0.974203 0.125000 O\n0.433573 0.975006 0.625000 O\n0.566196 0.003150 0.372221 O\n0.566196 0.003150 0.877779 O\n0.719384 0.264669 0.024453 O\n0.719384 0.264669 0.225547 O\n0.709613 0.280917 0.516311 O\n0.709613 0.280917 0.733689 O\n0.780616 0.764669 0.225547 O\n0.790387 0.780917 0.733689 O\n0.780616 0.764669 0.024453 O\n0.790387 0.780917 0.516311 O\n0.933804 0.503150 0.372221 O\n0.933804 0.503150 0.877779 O\n",
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{
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"structure_string": "Zn2 Pd4\n1.0\n3.061638 0.000000 0.000000\n0.000000 3.061638 0.000000\n0.000000 0.000000 9.566116\nZn Pd\n2 4\ndirect\n0.500000 0.500000 0.334190 Zn\n0.500000 0.500000 0.665810 Zn\n0.000000 0.000000 0.814135 Pd\n0.000000 0.000000 0.185865 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
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{
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},
{
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"formula_full": "Pm1 Ga1 Pd2",
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"spacegroup": 225
},
{
"id": "mp-14624",
"created_at": "2022-09-04T14:47:06.750346Z",
"structure_string": "K10 P4 Au2\n1.0\n2.853121 -4.941751 0.000000\n2.853121 4.941751 0.000000\n0.000000 0.000000 18.904724\nK P Au\n10 4 2\ndirect\n0.000000 0.000000 0.856041 K\n0.000000 0.000000 0.643959 K\n0.333333 0.666667 0.750000 K\n0.000000 0.000000 0.356041 K\n0.333333 0.666667 0.547987 K\n0.666667 0.333333 0.250000 K\n0.666667 0.333333 0.452013 K\n0.666667 0.333333 0.047987 K\n0.333333 0.666667 0.952013 K\n0.000000 0.000000 0.143959 K\n0.333333 0.666667 0.122396 P\n0.666667 0.333333 0.622396 P\n0.666667 0.333333 0.877604 P\n0.333333 0.666667 0.377604 P\n0.666667 0.333333 0.750000 Au\n0.333333 0.666667 0.250000 Au\n",
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"formula_full": "K10 P4 Au2",
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]
}