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{
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{
"id": "mp-540672",
"created_at": "2022-09-04T14:46:08.190609Z",
"structure_string": "Ti14 Br32\n1.0\n7.279963 0.000000 0.000000\n0.000000 10.666844 0.000000\n0.000000 0.000000 15.473740\nTi Br\n14 32\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.540037 0.764012 Ti\n0.500000 0.459963 0.235988 Ti\n0.000000 0.040037 0.735988 Ti\n0.000000 0.959963 0.264012 Ti\n0.697536 0.743055 0.860853 Ti\n0.697536 0.256945 0.139147 Ti\n0.802464 0.243055 0.639147 Ti\n0.802464 0.756945 0.360853 Ti\n0.302464 0.256945 0.139147 Ti\n0.302464 0.743055 0.860853 Ti\n0.197536 0.756945 0.360853 Ti\n0.197536 0.243055 0.639147 Ti\n0.000000 0.757908 0.980644 Br\n0.000000 0.242092 0.019356 Br\n0.500000 0.257908 0.519356 Br\n0.500000 0.742092 0.480644 Br\n0.500000 0.756299 0.992541 Br\n0.500000 0.243701 0.007459 Br\n0.000000 0.256299 0.507459 Br\n0.000000 0.743701 0.492541 Br\n0.000000 0.772952 0.752438 Br\n0.000000 0.227048 0.247562 Br\n0.500000 0.272952 0.747562 Br\n0.500000 0.727048 0.252438 Br\n0.500000 0.769950 0.726833 Br\n0.500000 0.230050 0.273167 Br\n0.000000 0.269950 0.773167 Br\n0.000000 0.730050 0.226833 Br\n0.752906 0.003374 0.871224 Br\n0.752906 0.996626 0.128776 Br\n0.747094 0.503374 0.628776 Br\n0.747094 0.496626 0.371224 Br\n0.247094 0.996626 0.128776 Br\n0.247094 0.003374 0.871224 Br\n0.252906 0.496626 0.371224 Br\n0.252906 0.503374 0.628776 Br\n0.749580 0.511800 0.874031 Br\n0.749580 0.488200 0.125969 Br\n0.750420 0.011800 0.625969 Br\n0.750420 0.988200 0.374031 Br\n0.250420 0.488200 0.125969 Br\n0.250420 0.511800 0.874031 Br\n0.249580 0.988200 0.374031 Br\n0.249580 0.011800 0.625969 Br\n",
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"volume": 1201.6013594544415,
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"formula_full": "Ti14 Br32",
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{
"id": "mp-1228292",
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"structure_string": "Ba8 P8 H8 O32\n1.0\n11.590218 7.160527 0.000000\n-11.590218 7.160527 0.000000\n0.000000 0.203327 4.728282\nBa P H O\n8 8 8 32\ndirect\n0.323222 0.563218 0.892716 Ba\n0.076939 0.819442 0.067252 Ba\n0.819442 0.076939 0.067252 Ba\n0.563218 0.323222 0.892716 Ba\n0.659367 0.659367 0.395273 Ba\n0.149998 0.149998 0.611850 Ba\n0.430206 0.945263 0.541569 Ba\n0.945263 0.430206 0.541569 Ba\n0.169334 0.671566 0.498736 P\n0.671566 0.169334 0.498736 P\n0.562702 0.813204 0.986261 P\n0.316358 0.071951 0.028363 P\n0.071951 0.316358 0.028363 P\n0.813204 0.562702 0.986261 P\n0.419119 0.419119 0.474290 P\n0.918432 0.918432 0.513945 P\n0.339839 0.339839 0.091333 H\n0.841593 0.841593 0.918459 H\n0.629934 0.885105 0.550908 H\n0.385179 0.141938 0.449857 H\n0.141938 0.385179 0.449857 H\n0.885105 0.629934 0.550908 H\n0.337588 0.739674 0.237067 H\n0.739674 0.337588 0.237067 H\n0.626472 0.911153 0.751591 O\n0.411161 0.142303 0.242641 O\n0.142303 0.411161 0.242641 O\n0.911153 0.626472 0.751591 O\n0.081668 0.634567 0.275663 O\n0.142359 0.582189 0.730386 O\n0.582189 0.142359 0.730386 O\n0.634567 0.081668 0.275663 O\n0.632603 0.848131 0.250760 O\n0.353807 0.141116 0.747293 O\n0.141116 0.353807 0.747293 O\n0.848131 0.632603 0.250760 O\n0.286526 0.678081 0.367963 O\n0.196858 0.787923 0.593871 O\n0.787923 0.196858 0.593871 O\n0.678081 0.286526 0.367963 O\n0.324139 0.324139 0.302237 O\n0.823371 0.823371 0.713049 O\n0.419795 0.529736 0.396400 O\n0.028663 0.918369 0.581379 O\n0.918369 0.028663 0.581379 O\n0.529736 0.419795 0.396400 O\n0.556173 0.704881 0.878916 O\n0.204493 0.061883 0.129837 O\n0.061883 0.204493 0.129837 O\n0.704881 0.556173 0.878916 O\n0.386239 0.386239 0.787753 O\n0.884583 0.884583 0.210880 O\n0.447391 0.808692 0.026245 O\n0.316475 0.959573 0.014792 O\n0.959573 0.316475 0.014792 O\n0.808692 0.447391 0.026245 O\n",
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"formula_full": "Ba8 P8 H8 O32",
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"spacegroup": 8
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{
"id": "mp-1203139",
"created_at": "2022-09-04T14:46:08.206233Z",
"structure_string": "Fe2 Cu2 H8 S4 O26\n1.0\n7.228224 0.000000 0.000000\n0.000000 7.430050 0.000000\n0.000000 2.754980 9.697107\nFe Cu H S O\n2 2 8 4 26\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.396216 0.347965 Cu\n0.750000 0.603784 0.652035 Cu\n0.250000 0.749975 0.050487 H\n0.750000 0.250025 0.949513 H\n0.443804 0.574527 0.733744 H\n0.943804 0.425473 0.266256 H\n0.556196 0.425473 0.266256 H\n0.056196 0.574527 0.733744 H\n0.250000 0.074129 0.446869 H\n0.750000 0.925871 0.553131 H\n0.250000 0.360621 0.014188 S\n0.750000 0.639379 0.985812 S\n0.250000 0.118424 0.711049 S\n0.750000 0.881576 0.288951 S\n0.250000 0.484704 0.108210 O\n0.750000 0.515296 0.891790 O\n0.418722 0.239733 0.042734 O\n0.918722 0.760267 0.957266 O\n0.581278 0.760267 0.957266 O\n0.081278 0.239733 0.042734 O\n0.250000 0.480494 0.871233 O\n0.750000 0.519506 0.128767 O\n0.419658 0.103460 0.797764 O\n0.919658 0.896540 0.202236 O\n0.580342 0.896540 0.202236 O\n0.080342 0.103460 0.797764 O\n0.250000 0.304744 0.607519 O\n0.750000 0.695256 0.392481 O\n0.250000 0.977763 0.632393 O\n0.750000 0.022237 0.367607 O\n0.250000 0.885343 0.042790 O\n0.750000 0.114657 0.957210 O\n0.250000 0.629350 0.356396 O\n0.750000 0.370650 0.643604 O\n0.497078 0.625893 0.639928 O\n0.997078 0.374107 0.360072 O\n0.502922 0.374107 0.360072 O\n0.002922 0.625893 0.639928 O\n0.250000 0.150592 0.347938 O\n0.750000 0.849408 0.652062 O\n",
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"formula_full": "Fe2 Cu2 H8 S4 O26",
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{
"id": "mp-771922",
"created_at": "2022-09-04T14:46:08.208989Z",
"structure_string": "Ba12 Y4 I36\n1.0\n8.261892 0.000000 0.000000\n0.000000 14.302382 0.000000\n0.000000 0.000000 20.415974\nBa Y I\n12 4 36\ndirect\n0.750000 0.049408 0.901458 Ba\n0.750000 0.190223 0.472362 Ba\n0.250000 0.234490 0.675060 Ba\n0.750000 0.265510 0.175060 Ba\n0.250000 0.309777 0.972362 Ba\n0.250000 0.450592 0.401458 Ba\n0.750000 0.549408 0.598542 Ba\n0.750000 0.690223 0.027638 Ba\n0.250000 0.734490 0.824940 Ba\n0.750000 0.765510 0.324940 Ba\n0.250000 0.809777 0.527638 Ba\n0.250000 0.950592 0.098542 Ba\n0.250000 0.021091 0.324464 Y\n0.750000 0.478909 0.824464 Y\n0.250000 0.521091 0.175536 Y\n0.750000 0.978909 0.675536 Y\n0.490898 0.066999 0.586282 I\n0.009102 0.066999 0.586282 I\n0.505494 0.081682 0.231524 I\n0.994506 0.081682 0.231524 I\n0.750000 0.161519 0.747371 I\n0.250000 0.168892 0.839313 I\n0.502618 0.137222 0.038318 I\n0.997382 0.137222 0.038318 I\n0.250000 0.186322 0.415871 I\n0.750000 0.313678 0.915871 I\n0.002618 0.362778 0.538318 I\n0.497382 0.362778 0.538318 I\n0.750000 0.331108 0.339313 I\n0.250000 0.338481 0.247371 I\n0.494506 0.418318 0.731524 I\n0.005494 0.418318 0.731524 I\n0.990898 0.433001 0.086282 I\n0.509102 0.433001 0.086282 I\n0.490898 0.566999 0.913718 I\n0.009102 0.566999 0.913718 I\n0.994506 0.581682 0.268476 I\n0.505494 0.581682 0.268476 I\n0.750000 0.661519 0.752629 I\n0.250000 0.668892 0.660687 I\n0.502618 0.637222 0.461682 I\n0.997382 0.637222 0.461682 I\n0.250000 0.686322 0.084129 I\n0.750000 0.813678 0.584129 I\n0.002618 0.862778 0.961682 I\n0.497382 0.862778 0.961682 I\n0.750000 0.831108 0.160687 I\n0.250000 0.838481 0.252629 I\n0.494506 0.918318 0.768476 I\n0.005494 0.918318 0.768476 I\n0.990898 0.933001 0.413718 I\n0.509102 0.933001 0.413718 I\n",
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{
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"created_at": "2022-09-04T14:46:08.209889Z",
"structure_string": "K4 Sr4 Pr4 Nb4 O24\n1.0\n8.701426 0.000000 0.000000\n0.000000 8.662610 0.000000\n0.000000 0.000000 8.666884\nK Sr Pr Nb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.750000 Nb\n0.250000 0.750000 0.250000 Nb\n0.750000 0.250000 0.250000 Nb\n0.980584 0.224901 0.261424 O\n0.019416 0.775099 0.261424 O\n0.019416 0.224901 0.738576 O\n0.980584 0.775099 0.738576 O\n0.269390 0.980183 0.227652 O\n0.269390 0.019817 0.772348 O\n0.730610 0.019817 0.227652 O\n0.730610 0.980183 0.772348 O\n0.212153 0.272056 0.981248 O\n0.787847 0.272056 0.018752 O\n0.212153 0.727944 0.018752 O\n0.787847 0.727944 0.981248 O\n0.519416 0.275099 0.238576 O\n0.480584 0.724901 0.238576 O\n0.480584 0.275099 0.761424 O\n0.519416 0.724901 0.761424 O\n0.230610 0.519817 0.272348 O\n0.230610 0.480183 0.727652 O\n0.769390 0.480183 0.272348 O\n0.769390 0.519817 0.727652 O\n0.287847 0.227944 0.518752 O\n0.712153 0.227944 0.481248 O\n0.287847 0.772056 0.481248 O\n0.712153 0.772056 0.518752 O\n",
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{
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"created_at": "2022-09-04T14:46:08.214617Z",
"structure_string": "Co6 Si2 Mo4\n1.0\n2.384398 -4.129898 0.000000\n2.384398 4.129898 0.000000\n0.000000 0.000000 7.400460\nCo Si Mo\n6 2 4\ndirect\n0.828714 0.171286 0.250000 Co\n0.828714 0.657428 0.250000 Co\n0.342572 0.171286 0.250000 Co\n0.171286 0.828714 0.750000 Co\n0.171286 0.342572 0.750000 Co\n0.657428 0.828714 0.750000 Co\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.432656 Mo\n0.666667 0.333333 0.567344 Mo\n0.666667 0.333333 0.932656 Mo\n0.333333 0.666667 0.067344 Mo\n",
"nsites": 12,
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"formula_full": "Co6 Si2 Mo4",
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{
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"structure_string": "Na8 Mn8 O12\n1.0\n6.487238 -0.001739 0.000018\n-0.001739 6.487609 -0.000221\n0.000028 -0.000322 9.466479\nNa Mn O\n8 8 12\ndirect\n0.520542 0.741690 0.362699 Na\n0.479399 0.258405 0.862636 Na\n0.241606 0.979290 0.612600 Na\n0.758359 0.020724 0.112631 Na\n0.020559 0.758461 0.887350 Na\n0.979395 0.241583 0.387368 Na\n0.258339 0.479339 0.137391 Na\n0.741528 0.520602 0.637412 Na\n0.746875 0.041113 0.635587 Mn\n0.753182 0.541057 0.114427 Mn\n0.253412 0.958772 0.135493 Mn\n0.246799 0.458665 0.614344 Mn\n0.458714 0.247008 0.385556 Mn\n0.958888 0.253415 0.864482 Mn\n0.541096 0.753348 0.885655 Mn\n0.041095 0.746703 0.364292 Mn\n0.189973 0.189872 0.000052 O\n0.689963 0.310165 0.250023 O\n0.810124 0.810034 0.499973 O\n0.310114 0.689714 0.750028 O\n0.744627 0.999874 0.855355 O\n0.255420 0.000245 0.355268 O\n0.244550 0.500241 0.394666 O\n0.000176 0.255348 0.644753 O\n0.499818 0.755355 0.105368 O\n0.500250 0.244498 0.605277 O\n0.755372 0.499852 0.894712 O\n0.999824 0.744628 0.144602 O\n",
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{
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