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{
"id": "mp-1213808",
"created_at": "2022-09-04T14:42:23.404115Z",
"structure_string": "Ce4 Fe4 B16\n1.0\n0.000000 0.000000 3.465702\n5.945760 0.000000 0.000000\n0.000000 11.523509 0.000000\nCe Fe B\n4 4 16\ndirect\n0.500000 0.373376 0.149832 Ce\n0.500000 0.626624 0.850168 Ce\n0.500000 0.126624 0.649832 Ce\n0.500000 0.873376 0.350168 Ce\n0.500000 0.366044 0.410373 Fe\n0.500000 0.633956 0.589627 Fe\n0.500000 0.133956 0.910373 Fe\n0.500000 0.866044 0.089627 Fe\n0.000000 0.110110 0.045028 B\n0.000000 0.889890 0.954972 B\n0.000000 0.389890 0.545028 B\n0.000000 0.610110 0.454972 B\n0.000000 0.142133 0.466564 B\n0.000000 0.857867 0.533436 B\n0.000000 0.357867 0.966564 B\n0.000000 0.642133 0.033436 B\n0.000000 0.023646 0.188656 B\n0.000000 0.976354 0.811344 B\n0.000000 0.476354 0.688656 B\n0.000000 0.523646 0.311344 B\n0.000000 0.221007 0.316295 B\n0.000000 0.778993 0.683705 B\n0.000000 0.278993 0.816295 B\n0.000000 0.721007 0.183705 B\n",
"nsites": 24,
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{
"id": "mp-31499",
"created_at": "2022-09-04T14:42:23.420585Z",
"structure_string": "Mg87 Ir12\n1.0\n0.000000 10.047279 10.047279\n10.047279 0.000000 10.047279\n10.047279 10.047279 0.000000\nMg Ir\n87 12\ndirect\n0.693178 0.909515 0.909515 Mg\n0.487792 0.909515 0.693178 Mg\n0.909515 0.487792 0.909515 Mg\n0.909515 0.909515 0.487792 Mg\n0.487792 0.693178 0.909515 Mg\n0.909515 0.693178 0.487792 Mg\n0.909515 0.487792 0.693178 Mg\n0.909515 0.693178 0.909515 Mg\n0.909515 0.909515 0.693178 Mg\n0.693178 0.487792 0.909515 Mg\n0.693178 0.909515 0.487792 Mg\n0.487792 0.909515 0.909515 Mg\n0.181171 0.518867 0.518867 Mg\n0.781094 0.518867 0.181171 Mg\n0.518867 0.781094 0.518867 Mg\n0.518867 0.518867 0.781094 Mg\n0.781094 0.181171 0.518867 Mg\n0.518867 0.181171 0.781094 Mg\n0.518867 0.781094 0.181171 Mg\n0.518867 0.181171 0.518867 Mg\n0.518867 0.518867 0.181171 Mg\n0.181171 0.781094 0.518867 Mg\n0.181171 0.518867 0.781094 Mg\n0.781094 0.518867 0.518867 Mg\n0.680605 0.033957 0.033957 Mg\n0.251482 0.033957 0.680605 Mg\n0.033957 0.251482 0.033957 Mg\n0.033957 0.033957 0.251482 Mg\n0.251482 0.680605 0.033957 Mg\n0.033957 0.680605 0.251482 Mg\n0.033957 0.251482 0.680605 Mg\n0.033957 0.680605 0.033957 Mg\n0.033957 0.033957 0.680605 Mg\n0.680605 0.251482 0.033957 Mg\n0.680605 0.033957 0.251482 Mg\n0.251482 0.033957 0.033957 Mg\n0.535466 0.270946 0.270946 Mg\n0.922641 0.270946 0.535466 Mg\n0.270946 0.922641 0.270946 Mg\n0.270946 0.270946 0.922641 Mg\n0.922641 0.535466 0.270946 Mg\n0.270946 0.535466 0.922641 Mg\n0.270946 0.922641 0.535466 Mg\n0.270946 0.535466 0.270946 Mg\n0.270946 0.270946 0.535466 Mg\n0.535466 0.922641 0.270946 Mg\n0.535466 0.270946 0.922641 Mg\n0.922641 0.270946 0.270946 Mg\n0.116231 0.769712 0.769712 Mg\n0.344345 0.769712 0.116231 Mg\n0.769712 0.344345 0.769712 Mg\n0.769712 0.769712 0.344345 Mg\n0.344345 0.116231 0.769712 Mg\n0.769712 0.116231 0.344345 Mg\n0.769712 0.344345 0.116231 Mg\n0.769712 0.116231 0.769712 Mg\n0.769712 0.769712 0.116231 Mg\n0.116231 0.344345 0.769712 Mg\n0.116231 0.769712 0.344345 Mg\n0.344345 0.769712 0.769712 Mg\n0.893377 0.106623 0.893377 Mg\n0.106623 0.893377 0.893377 Mg\n0.893377 0.106623 0.106623 Mg\n0.106623 0.893377 0.106623 Mg\n0.893377 0.893377 0.106623 Mg\n0.106623 0.106623 0.893377 Mg\n0.383535 0.616465 0.383535 Mg\n0.616465 0.383535 0.383535 Mg\n0.383535 0.616465 0.616465 Mg\n0.616465 0.383535 0.616465 Mg\n0.383535 0.383535 0.616465 Mg\n0.616465 0.616465 0.383535 Mg\n0.069954 0.430046 0.069954 Mg\n0.430046 0.069954 0.069954 Mg\n0.069954 0.430046 0.430046 Mg\n0.430046 0.069954 0.430046 Mg\n0.069954 0.069954 0.430046 Mg\n0.430046 0.430046 0.069954 Mg\n0.301562 0.301562 0.301562 Mg\n0.095313 0.301562 0.301562 Mg\n0.301562 0.095313 0.301562 Mg\n0.301562 0.301562 0.095313 Mg\n0.665029 0.665029 0.665029 Mg\n0.004912 0.665029 0.665029 Mg\n0.665029 0.004912 0.665029 Mg\n0.665029 0.665029 0.004912 Mg\n0.750000 0.750000 0.750000 Mg\n0.900417 0.900417 0.900417 Ir\n0.298748 0.900417 0.900417 Ir\n0.900417 0.298748 0.900417 Ir\n0.900417 0.900417 0.298748 Ir\n0.167683 0.167683 0.167683 Ir\n0.496950 0.167683 0.167683 Ir\n0.167683 0.496950 0.167683 Ir\n0.167683 0.167683 0.496950 Ir\n0.405008 0.405008 0.405008 Ir\n0.784976 0.405008 0.405008 Ir\n0.405008 0.784976 0.405008 Ir\n0.405008 0.405008 0.784976 Ir\n",
"nsites": 99,
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"elements": [
"Mg",
"Ir"
],
"chemical_system": "Ir-Mg",
"density": 3.619160842337481,
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"volume": 2028.5017295963205,
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"formula_full": "Mg87 Ir12",
"formula_reduced": "Mg29Ir4",
"formula_anonymous": "A4B29",
"energy": -256.10768184,
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"updated_at": "2021-11-28T01:35:46.152000Z",
"spacegroup": 216
},
{
"id": "mp-1301359",
"created_at": "2022-09-04T14:42:23.423600Z",
"structure_string": "Li6 Co4 Ni2 O12\n1.0\n0.000069 -1.491845 2.441416\n-3.386178 -4.016263 -2.456922\n8.389863 -8.071598 -4.944293\nLi Co Ni O\n6 4 2 12\ndirect\n0.498712 0.669685 0.159098 Li\n0.998711 0.163764 0.672922 Li\n0.498570 0.987792 0.504844 Li\n0.998598 0.495776 0.992204 Li\n0.998142 0.835945 0.330505 Li\n0.497868 0.334577 0.837272 Li\n0.499805 0.499344 0.498104 Co\n0.998179 0.997151 0.998447 Co\n0.999173 0.332183 0.334711 Co\n0.497428 0.831896 0.833972 Co\n0.998136 0.664296 0.666579 Ni\n0.499206 0.165347 0.164057 Ni\n0.000260 0.723981 0.495673 O\n0.498531 0.223720 0.999352 O\n0.499290 0.113239 0.336704 O\n0.996330 0.607071 0.832597 O\n0.999187 0.401589 0.184094 O\n0.495656 0.900339 0.676881 O\n0.999171 0.925634 0.156854 O\n0.500635 0.431125 0.652302 O\n0.499512 0.550234 0.340244 O\n0.997742 0.055142 0.841531 O\n0.999556 0.276665 0.488977 O\n0.497826 0.773514 0.990854 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density": 4.759290887761128,
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"volume": 204.72276976187857,
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"formula_full": "Li6 Co4 Ni2 O12",
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"formula_anonymous": "AB2C3D6",
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"spacegroup": 11
},
{
"id": "mp-1215203",
"created_at": "2022-09-04T14:42:23.577802Z",
"structure_string": "Zr4 V4 Cu4\n1.0\n2.552871 -4.523106 0.000000\n2.552871 4.523106 0.000000\n0.000000 0.000000 8.461914\nZr V Cu\n4 4 4\ndirect\n0.328346 0.671654 0.184830 Zr\n0.664493 0.335507 0.311215 Zr\n0.664493 0.335507 0.688785 Zr\n0.328346 0.671654 0.815170 Zr\n0.835382 0.164618 0.000000 V\n0.176333 0.346436 0.500000 V\n0.653564 0.823667 0.500000 V\n0.177314 0.822686 0.500000 V\n0.000220 0.999780 0.247067 Cu\n0.000220 0.999780 0.752933 Cu\n0.832195 0.660864 0.000000 Cu\n0.339136 0.167805 0.000000 Cu\n",
"nsites": 12,
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"elements": [
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],
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"volume": 195.41785340024964,
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{
"id": "mp-1218859",
"created_at": "2022-09-04T14:42:23.377503Z",
"structure_string": "Sr4 Ca2 Ti6 O18\n1.0\n0.000000 3.940533 11.753949\n3.918218 0.000000 11.753949\n3.918218 3.940533 0.000000\nSr Ca Ti O\n4 2 6 18\ndirect\n0.749931 0.250069 0.749931 Sr\n0.583266 0.083259 0.916741 Sr\n0.916741 0.416734 0.583266 Sr\n0.249998 0.750002 0.249998 Sr\n0.083400 0.583328 0.416672 Ca\n0.416672 0.916600 0.083400 Ca\n0.333738 0.833398 0.666264 Ti\n0.666264 0.166600 0.333738 Ti\n0.999999 0.500001 0.999999 Ti\n0.166602 0.666262 0.833400 Ti\n0.499999 0.000001 0.499999 Ti\n0.833400 0.333736 0.166602 Ti\n0.223417 0.776583 0.776428 O\n0.554262 0.112335 0.443073 O\n0.887665 0.445738 0.109670 O\n0.443073 0.890330 0.554262 O\n0.776428 0.223572 0.223417 O\n0.109670 0.556927 0.887665 O\n0.094241 0.091085 0.908915 O\n0.425220 0.425602 0.574398 O\n0.760613 0.757875 0.242125 O\n0.574398 0.574780 0.425220 O\n0.908915 0.905759 0.094241 O\n0.242125 0.239387 0.760613 O\n0.415681 0.417117 0.084310 O\n0.750006 0.749994 0.750006 O\n0.084310 0.082892 0.415681 O\n0.250006 0.249994 0.250006 O\n0.582883 0.584319 0.917108 O\n0.917108 0.915690 0.582883 O\n",
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"volume": 362.9588263317329,
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"formula_full": "Sr4 Ca2 Ti6 O18",
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{
"id": "mp-680058",
"created_at": "2022-09-04T14:42:23.383451Z",
"structure_string": "In8 Te8 I56\n1.0\n7.493689 0.000000 0.000000\n0.000000 15.432568 0.000000\n0.000000 0.000000 30.520144\nIn Te I\n8 8 56\ndirect\n0.625893 0.761471 0.617133 In\n0.295453 0.664512 0.357299 In\n0.795453 0.835488 0.857299 In\n0.704547 0.335488 0.857299 In\n0.125893 0.738529 0.117133 In\n0.374107 0.238529 0.117133 In\n0.874107 0.261471 0.617133 In\n0.204547 0.164512 0.357299 In\n0.613189 0.403560 0.266148 Te\n0.558632 0.623431 0.033923 Te\n0.113189 0.096440 0.766148 Te\n0.886811 0.903560 0.266148 Te\n0.386811 0.596440 0.766148 Te\n0.941368 0.123431 0.033923 Te\n0.441368 0.376569 0.533923 Te\n0.058632 0.876569 0.533923 Te\n0.823839 0.913340 0.775249 I\n0.785386 0.246622 0.259445 I\n0.824666 0.475288 0.332289 I\n0.895934 0.204036 0.402263 I\n0.272602 0.010689 0.696266 I\n0.286961 0.808459 0.042951 I\n0.599134 0.943478 0.912117 I\n0.363160 0.328238 0.347921 I\n0.104066 0.795964 0.902263 I\n0.324666 0.024712 0.832289 I\n0.863160 0.171762 0.847921 I\n0.285386 0.253378 0.759445 I\n0.252497 0.764013 0.617509 I\n0.841391 0.945145 0.469126 I\n0.400866 0.056522 0.412117 I\n0.764776 0.971457 0.054565 I\n0.786961 0.691541 0.542951 I\n0.727398 0.989311 0.196266 I\n0.175334 0.524712 0.832289 I\n0.689987 0.200925 0.979178 I\n0.766365 0.171257 0.690692 I\n0.233635 0.828743 0.190692 I\n0.227398 0.510689 0.696266 I\n0.323839 0.586660 0.275249 I\n0.250789 0.069202 0.119906 I\n0.733635 0.671257 0.690692 I\n0.341391 0.554855 0.969126 I\n0.266365 0.328743 0.190692 I\n0.714614 0.746622 0.259445 I\n0.636840 0.671762 0.847921 I\n0.247503 0.264013 0.617509 I\n0.264776 0.528543 0.554565 I\n0.158609 0.054855 0.969126 I\n0.658609 0.445145 0.469126 I\n0.810013 0.700925 0.979178 I\n0.772602 0.489311 0.196266 I\n0.752497 0.735987 0.117509 I\n0.136840 0.828238 0.347921 I\n0.176161 0.086660 0.275249 I\n0.235224 0.028543 0.554565 I\n0.604066 0.704036 0.402263 I\n0.395934 0.295964 0.902263 I\n0.676161 0.413340 0.775249 I\n0.189987 0.299075 0.479178 I\n0.900866 0.443478 0.912117 I\n0.099134 0.556522 0.412117 I\n0.735224 0.471457 0.054565 I\n0.214614 0.753378 0.759445 I\n0.310013 0.799075 0.479178 I\n0.675334 0.975288 0.332289 I\n0.750789 0.430798 0.619906 I\n0.213039 0.308459 0.042951 I\n0.249211 0.569202 0.119906 I\n0.749211 0.930798 0.619906 I\n0.713039 0.191541 0.542951 I\n0.747503 0.235987 0.117509 I\n",
"nsites": 72,
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"volume": 3529.5589748820717,
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"formula_full": "In8 Te8 I56",
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"spacegroup": 33
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{
"id": "mp-1207692",
"created_at": "2022-09-04T14:42:23.384964Z",
"structure_string": "Y2 Zn6 P6\n1.0\n1.998342 -3.461229 0.000000\n1.998342 3.461229 0.000000\n0.000000 0.000000 19.883569\nY Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.128315 Zn\n0.666667 0.333333 0.871685 Zn\n0.666667 0.333333 0.628315 Zn\n0.333333 0.666667 0.371685 Zn\n0.333333 0.666667 0.584090 P\n0.666667 0.333333 0.415910 P\n0.666667 0.333333 0.084090 P\n0.333333 0.666667 0.915910 P\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
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{
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{
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"structure_string": "Hg24 S16 I4 Br8 Cl4\n1.0\n9.701924 0.000000 0.000000\n0.000000 13.243841 0.000000\n0.000000 0.000000 13.334675\nHg S I Br Cl\n24 16 4 8 4\ndirect\n0.485532 0.653454 0.882687 Hg\n0.985532 0.346546 0.117313 Hg\n0.514468 0.153454 0.617313 Hg\n0.014468 0.846546 0.382687 Hg\n0.514468 0.346546 0.117313 Hg\n0.014468 0.653454 0.882687 Hg\n0.485532 0.846546 0.382687 Hg\n0.985532 0.153454 0.617313 Hg\n0.250000 0.527725 0.691921 Hg\n0.750000 0.472275 0.308079 Hg\n0.750000 0.027725 0.808079 Hg\n0.250000 0.972275 0.191921 Hg\n0.492721 0.619838 0.154347 Hg\n0.992721 0.380162 0.845653 Hg\n0.507279 0.119838 0.345653 Hg\n0.007279 0.880162 0.654347 Hg\n0.507279 0.380162 0.845653 Hg\n0.007279 0.619838 0.154347 Hg\n0.492721 0.880162 0.654347 Hg\n0.992721 0.119838 0.345653 Hg\n0.250000 0.199692 0.976407 Hg\n0.750000 0.800308 0.023593 Hg\n0.750000 0.699692 0.523593 Hg\n0.250000 0.300308 0.476407 Hg\n0.997255 0.033407 0.756539 S\n0.497255 0.966593 0.243461 S\n0.502745 0.466593 0.256539 S\n0.497255 0.533407 0.743461 S\n0.997255 0.466593 0.256539 S\n0.502745 0.033407 0.756539 S\n0.002745 0.966593 0.243461 S\n0.001127 0.259041 0.466840 S\n0.501127 0.740959 0.533160 S\n0.998873 0.759041 0.033160 S\n0.498873 0.240959 0.966840 S\n0.998873 0.740959 0.533160 S\n0.498873 0.259041 0.466840 S\n0.001127 0.240959 0.966840 S\n0.501127 0.759041 0.033160 S\n0.002745 0.533407 0.743461 S\n0.750000 0.492566 0.991691 I\n0.250000 0.507434 0.008309 I\n0.750000 0.007434 0.491691 I\n0.250000 0.992566 0.508309 I\n0.250000 0.728807 0.270127 Br\n0.750000 0.782214 0.784325 Br\n0.750000 0.271193 0.729873 Br\n0.750000 0.717786 0.284325 Br\n0.750000 0.228807 0.229873 Br\n0.250000 0.282214 0.715675 Br\n0.250000 0.217786 0.215675 Br\n0.250000 0.771193 0.770127 Br\n0.250000 0.998826 0.997164 Cl\n0.250000 0.501174 0.497164 Cl\n0.750000 0.498826 0.502836 Cl\n0.750000 0.001174 0.002836 Cl\n",
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{
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{
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"structure_string": "Rb4 Sn4 Se10\n1.0\n4.398760 5.900175 0.000000\n-4.398760 5.900175 0.000000\n0.000000 3.828210 11.657749\nRb Sn Se\n4 4 10\ndirect\n0.591859 0.941565 0.820450 Rb\n0.058435 0.408141 0.679550 Rb\n0.408141 0.058435 0.179550 Rb\n0.941565 0.591859 0.320450 Rb\n0.745353 0.448490 0.056182 Sn\n0.551510 0.254647 0.443818 Sn\n0.254647 0.551510 0.943818 Sn\n0.448490 0.745353 0.556182 Sn\n0.801653 0.198347 0.250000 Se\n0.198347 0.801653 0.750000 Se\n0.642629 0.375640 0.885047 Se\n0.624360 0.357371 0.614953 Se\n0.357371 0.624360 0.114953 Se\n0.375640 0.642629 0.385047 Se\n0.871402 0.751474 0.030985 Se\n0.248526 0.128598 0.469015 Se\n0.751474 0.871402 0.530985 Se\n0.128598 0.248526 0.969015 Se\n",
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}