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{
"id": "mp-17734",
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"structure_string": "Sr4 Ho8 Cu4 O20\n1.0\n5.620607 0.000000 0.000000\n0.000000 7.149075 0.000000\n0.000000 0.000000 12.044686\nSr Ho Cu O\n4 8 4 20\ndirect\n0.750000 0.079034 0.088219 Sr\n0.750000 0.420966 0.588219 Sr\n0.250000 0.579034 0.411781 Sr\n0.250000 0.920966 0.911781 Sr\n0.250000 0.394777 0.073310 Ho\n0.750000 0.613275 0.213525 Ho\n0.750000 0.886725 0.713525 Ho\n0.250000 0.113275 0.286475 Ho\n0.750000 0.605223 0.926690 Ho\n0.750000 0.894777 0.426690 Ho\n0.250000 0.105223 0.573310 Ho\n0.250000 0.386725 0.786475 Ho\n0.250000 0.779567 0.162616 Cu\n0.750000 0.220433 0.837384 Cu\n0.750000 0.279567 0.337384 Cu\n0.250000 0.720433 0.662616 Cu\n0.250000 0.424247 0.594421 O\n0.750000 0.575753 0.405579 O\n0.750000 0.924247 0.905579 O\n0.250000 0.075753 0.094421 O\n0.004803 0.850327 0.275686 O\n0.504803 0.149673 0.724314 O\n0.995197 0.350327 0.224314 O\n0.495197 0.649673 0.775686 O\n0.995197 0.149673 0.724314 O\n0.495197 0.850327 0.275686 O\n0.004803 0.649673 0.775686 O\n0.504803 0.350327 0.224314 O\n0.493385 0.663389 0.066958 O\n0.993385 0.336611 0.933042 O\n0.506615 0.163389 0.433042 O\n0.006615 0.836611 0.566958 O\n0.993385 0.163389 0.433042 O\n0.493385 0.836611 0.566958 O\n0.006615 0.663389 0.066958 O\n0.506615 0.336611 0.933042 O\n",
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"spacegroup": 62
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{
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"structure_string": "Ag6 Hg1 N1 O11\n1.0\n0.000000 5.072996 5.137065\n4.972564 0.000000 5.137065\n4.972564 5.072996 0.000000\nAg Hg N O\n6 1 1 11\ndirect\n0.499648 0.995836 0.500352 Ag\n0.498736 0.498736 0.001264 Ag\n0.500256 0.002642 0.997358 Ag\n0.995836 0.499648 0.004164 Ag\n0.998736 0.998736 0.501264 Ag\n0.002642 0.500256 0.499744 Ag\n0.001023 0.001023 0.998977 Hg\n0.472662 0.472662 0.527338 N\n0.575450 0.143212 0.143353 O\n0.136100 0.141984 0.147774 O\n0.143212 0.575450 0.137984 O\n0.141984 0.136100 0.574141 O\n0.425859 0.852226 0.858016 O\n0.862016 0.856647 0.856788 O\n0.852226 0.425859 0.863900 O\n0.856647 0.862016 0.424550 O\n0.424046 0.641437 0.358563 O\n0.348884 0.348884 0.651116 O\n0.641437 0.424046 0.575954 O\n",
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"spacegroup": 42
},
{
"id": "mp-1200700",
"created_at": "2022-09-04T14:41:18.244336Z",
"structure_string": "Pr6 Zn44\n1.0\n-4.470262 4.470262 10.621769\n4.470262 -4.470262 10.621769\n4.470262 4.470262 -10.621769\nPr Zn\n6 44\ndirect\n0.619037 0.619037 0.000000 Pr\n0.369037 0.869037 0.500000 Pr\n0.130963 0.630963 0.500000 Pr\n0.380963 0.380963 0.000000 Pr\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.071983 0.546990 0.991096 Zn\n0.555893 0.546990 0.475007 Zn\n0.296990 0.321983 0.491096 Zn\n0.830887 0.321983 0.024993 Zn\n0.071983 0.080887 0.524993 Zn\n0.555893 0.080887 0.008904 Zn\n0.296990 0.805893 0.975007 Zn\n0.830887 0.805893 0.508904 Zn\n0.678017 0.703010 0.508904 Zn\n0.194107 0.703010 0.024993 Zn\n0.453010 0.928017 0.008904 Zn\n0.919113 0.928017 0.475007 Zn\n0.678017 0.169113 0.975007 Zn\n0.194107 0.169113 0.491096 Zn\n0.453010 0.444107 0.524993 Zn\n0.919113 0.444107 0.991096 Zn\n0.498533 0.270769 0.772236 Zn\n0.020769 0.748533 0.272236 Zn\n0.476296 0.748533 0.727764 Zn\n0.498533 0.726296 0.227764 Zn\n0.251467 0.979231 0.727764 Zn\n0.729231 0.501467 0.227764 Zn\n0.273704 0.501467 0.772236 Zn\n0.251467 0.523704 0.272236 Zn\n0.757630 0.609365 0.851735 Zn\n0.359365 0.007630 0.351735 Zn\n0.655894 0.007630 0.648265 Zn\n0.757630 0.905894 0.148265 Zn\n0.992370 0.640635 0.648265 Zn\n0.390635 0.242370 0.148265 Zn\n0.094106 0.242370 0.851735 Zn\n0.992370 0.344106 0.351735 Zn\n0.611932 0.961453 0.349522 Zn\n0.711453 0.861932 0.849522 Zn\n0.012410 0.861932 0.150478 Zn\n0.611932 0.262410 0.650478 Zn\n0.138068 0.288547 0.150478 Zn\n0.038547 0.388068 0.650478 Zn\n0.737590 0.388068 0.349522 Zn\n0.138068 0.987590 0.849522 Zn\n0.875000 0.625000 0.750000 Zn\n0.375000 0.125000 0.250000 Zn\n0.875000 0.125000 0.750000 Zn\n0.875000 0.125000 0.250000 Zn\n",
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"updated_at": "2021-11-28T01:35:13.750000Z",
"spacegroup": 141
},
{
"id": "mp-1022494",
"created_at": "2022-09-04T14:41:18.252086Z",
"structure_string": "Sr1 Mg6 Zr1\n1.0\n4.612566 -4.700699 0.000000\n4.612566 4.700699 0.000000\n0.000000 0.000000 4.755939\nSr Mg Zr\n1 6 1\ndirect\n0.371473 0.628527 0.500000 Sr\n0.379682 0.128550 0.500000 Mg\n0.871450 0.620318 0.500000 Mg\n0.104185 0.353188 0.000000 Mg\n0.646812 0.895815 0.000000 Mg\n0.643921 0.356079 0.000000 Mg\n0.105427 0.894573 0.000000 Mg\n0.877050 0.122950 0.500000 Zr\n",
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"elements": [
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],
"chemical_system": "Mg-Sr-Zr",
"density": 2.614118685306707,
"density_atomic": 0.03878990172715631,
"volume": 206.23924381843182,
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"formula_full": "Sr1 Mg6 Zr1",
"formula_reduced": "SrMg6Zr",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:35:16.052000Z",
"spacegroup": 38
},
{
"id": "mp-10430",
"created_at": "2022-09-04T14:41:18.260182Z",
"structure_string": "Nb5 Ni4 P4\n1.0\n-4.997582 4.997582 1.766913\n4.997582 -4.997582 1.766913\n4.997582 4.997582 -1.766913\nNb Ni P\n5 4 4\ndirect\n0.805272 0.130907 0.936179 Nb\n0.130907 0.194728 0.325635 Nb\n0.869093 0.805272 0.674365 Nb\n0.194728 0.869093 0.063821 Nb\n0.500000 0.500000 0.000000 Nb\n0.914882 0.390204 0.305086 Ni\n0.085118 0.609796 0.694914 Ni\n0.609796 0.914882 0.524677 Ni\n0.390204 0.085118 0.475323 Ni\n0.555552 0.240267 0.795819 P\n0.240267 0.444448 0.684714 P\n0.759733 0.555552 0.315286 P\n0.444448 0.759733 0.204181 P\n",
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],
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"density_atomic": 0.07364585990806648,
"volume": 176.5204454972506,
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"formula_full": "Nb5 Ni4 P4",
"formula_reduced": "Nb5(NiP)4",
"formula_anonymous": "A4B4C5",
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"spacegroup": 87
},
{
"id": "mp-1102099",
"created_at": "2022-09-04T14:41:18.261083Z",
"structure_string": "Ho4 Fe8\n1.0\n5.152915 0.000000 0.000000\n-2.576458 4.467887 0.000000\n0.000000 0.000000 8.303624\nHo Fe\n4 8\ndirect\n0.333685 0.667370 0.438091 Ho\n0.666315 0.332630 0.561909 Ho\n0.666315 0.332630 0.938091 Ho\n0.333685 0.667370 0.061909 Ho\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.834093 0.165512 0.250000 Fe\n0.834394 0.668789 0.250000 Fe\n0.331419 0.165512 0.250000 Fe\n0.165907 0.834488 0.750000 Fe\n0.165606 0.331211 0.750000 Fe\n0.668581 0.834488 0.750000 Fe\n",
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"volume": 191.17136216141427,
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{
"id": "mp-1189416",
"created_at": "2022-09-04T14:41:18.273714Z",
"structure_string": "Cr2 Cu4 O12\n1.0\n-2.835336 -4.689154 0.000000\n-2.835336 4.689154 0.000000\n0.000000 0.000000 -8.962667\nCr Cu O\n2 4 12\ndirect\n0.470012 0.529988 0.750000 Cr\n0.529988 0.470012 0.250000 Cr\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.361664 0.638336 0.587319 O\n0.638336 0.361664 0.412681 O\n0.361664 0.638336 0.912681 O\n0.638336 0.361664 0.087319 O\n0.800018 0.658670 0.750000 O\n0.658670 0.800018 0.250000 O\n0.199982 0.341330 0.250000 O\n0.341330 0.199982 0.750000 O\n0.844270 0.155730 0.577962 O\n0.155730 0.844270 0.422038 O\n0.844270 0.155730 0.922038 O\n0.155730 0.844270 0.077962 O\n",
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{
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"structure_string": "La4 Co2 Sn5\n1.0\n2.321411 7.167546 0.000000\n-2.321411 7.167546 0.000000\n0.000000 6.900960 8.768095\nLa Co Sn\n4 2 5\ndirect\n0.937450 0.937450 0.722293 La\n0.062550 0.062550 0.277707 La\n0.331500 0.331500 0.284211 La\n0.668500 0.668500 0.715789 La\n0.772835 0.772835 0.140660 Co\n0.227165 0.227165 0.859340 Co\n0.653616 0.653616 0.022132 Sn\n0.346384 0.346384 0.977868 Sn\n0.626671 0.626671 0.442032 Sn\n0.373329 0.373329 0.557968 Sn\n0.000000 0.000000 0.000000 Sn\n",
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"elements": [
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"density": 7.210760332496756,
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"volume": 291.7815111300158,
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"formula_full": "La4 Co2 Sn5",
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"energy": -60.80917629,
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{
"id": "mp-1364503",
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"structure_string": "Y4 Mo12 O42\n1.0\n3.683781 6.414257 0.000000\n-3.683781 6.414257 0.000000\n0.000000 0.267096 18.201102\nY Mo O\n4 12 42\ndirect\n0.826402 0.826402 0.656944 Y\n0.173598 0.173598 0.343056 Y\n0.641157 0.641157 0.830859 Y\n0.358843 0.358843 0.169141 Y\n0.157630 0.157630 0.825602 Mo\n0.500000 0.500000 0.500000 Mo\n0.842370 0.842370 0.174398 Mo\n0.154439 0.662414 0.840946 Mo\n0.500000 0.000000 0.500000 Mo\n0.845561 0.337586 0.159054 Mo\n0.341678 0.341678 0.669056 Mo\n0.658322 0.658322 0.330944 Mo\n0.000000 0.000000 0.000000 Mo\n0.662414 0.154439 0.840946 Mo\n0.000000 0.500000 0.500000 Mo\n0.337586 0.845561 0.159054 Mo\n0.989320 0.989320 0.633265 O\n0.305094 0.305094 0.276676 O\n0.672736 0.672736 0.943359 O\n0.694906 0.694906 0.723324 O\n0.010680 0.010680 0.366735 O\n0.327264 0.327264 0.056641 O\n0.207221 0.207221 0.730785 O\n0.545838 0.545838 0.397785 O\n0.888168 0.888168 0.068346 O\n0.879092 0.879092 0.805326 O\n0.209919 0.209919 0.474126 O\n0.544616 0.544616 0.156034 O\n0.785962 0.427098 0.517926 O\n0.148674 0.736153 0.184966 O\n0.460475 0.077413 0.849831 O\n0.427098 0.785962 0.517926 O\n0.736153 0.148674 0.184966 O\n0.077413 0.460475 0.849831 O\n0.576703 0.194023 0.724699 O\n0.916142 0.537589 0.398854 O\n0.253924 0.886452 0.065128 O\n0.194023 0.576703 0.724699 O\n0.537589 0.916142 0.398854 O\n0.886452 0.253924 0.065128 O\n0.790081 0.790081 0.525874 O\n0.120908 0.120908 0.194674 O\n0.455384 0.455384 0.843966 O\n0.083858 0.462411 0.601146 O\n0.423297 0.805977 0.275301 O\n0.746076 0.113548 0.934872 O\n0.263847 0.851326 0.815034 O\n0.572902 0.214038 0.482074 O\n0.922587 0.539525 0.150169 O\n0.851326 0.263847 0.815034 O\n0.214038 0.572902 0.482074 O\n0.539525 0.922587 0.150169 O\n0.462411 0.083858 0.601146 O\n0.805977 0.423297 0.275301 O\n0.113548 0.746076 0.934872 O\n0.454162 0.454162 0.602215 O\n0.792779 0.792779 0.269215 O\n0.111832 0.111832 0.931654 O\n",
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{
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{
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}