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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",
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"elements": [
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"chemical_system": "B-Ce-Fe",
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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,
"density_atomic": 0.04880449375791332,
"volume": 2028.5017295963205,
"volume_molar": 12.339316108618686,
"formula_full": "Mg87 Ir12",
"formula_reduced": "Mg29Ir4",
"formula_anonymous": "A4B29",
"energy": -256.10768184,
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"band_gap": 0.0,
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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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"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.759290887761128,
"density_atomic": 0.11723170816766197,
"volume": 204.72276976187857,
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"formula_full": "Li6 Co4 Ni2 O12",
"formula_reduced": "Li3Co2NiO6",
"formula_anonymous": "AB2C3D6",
"energy": -150.61649928000003,
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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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"V",
"Cu"
],
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"volume": 195.41785340024964,
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"formula_full": "Zr4 V4 Cu4",
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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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],
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"formula_full": "Sr4 Ca2 Ti6 O18",
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"spacegroup": 42
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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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