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{
"id": "mp-1198017",
"created_at": "2022-09-04T14:42:19.876976Z",
"structure_string": "Ho8 B24 Ru4\n1.0\n3.653257 0.000000 0.000000\n0.000000 9.119373 0.000000\n0.000000 0.000000 11.487360\nHo B Ru\n8 24 4\ndirect\n0.000000 0.322237 0.414225 Ho\n0.000000 0.677763 0.585775 Ho\n0.000000 0.822237 0.085775 Ho\n0.000000 0.177763 0.914225 Ho\n0.000000 0.944286 0.372581 Ho\n0.000000 0.055714 0.627419 Ho\n0.000000 0.444286 0.127419 Ho\n0.000000 0.555714 0.872581 Ho\n0.500000 0.554210 0.433060 B\n0.500000 0.445790 0.566940 B\n0.500000 0.054210 0.066940 B\n0.500000 0.945790 0.933060 B\n0.500000 0.748443 0.420088 B\n0.500000 0.251557 0.579912 B\n0.500000 0.248443 0.079912 B\n0.500000 0.751557 0.920088 B\n0.500000 0.791443 0.266485 B\n0.500000 0.208557 0.733515 B\n0.500000 0.291443 0.233515 B\n0.500000 0.708557 0.766485 B\n0.500000 0.632356 0.184965 B\n0.500000 0.367644 0.815035 B\n0.500000 0.132356 0.315035 B\n0.500000 0.867644 0.684965 B\n0.500000 0.984151 0.212856 B\n0.500000 0.015849 0.787144 B\n0.500000 0.484151 0.287144 B\n0.500000 0.515849 0.712856 B\n0.500000 0.609793 0.030124 B\n0.500000 0.390207 0.969876 B\n0.500000 0.109793 0.469876 B\n0.500000 0.890207 0.530124 B\n0.000000 0.638469 0.321033 Ru\n0.000000 0.361531 0.678967 Ru\n0.000000 0.138469 0.178967 Ru\n0.000000 0.861531 0.821033 Ru\n",
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{
"id": "mp-11277",
"created_at": "2022-09-04T14:42:19.889126Z",
"structure_string": "Sc1 Be5\n1.0\n2.258673 -3.912136 0.000000\n2.258673 3.912136 0.000000\n0.000000 0.000000 3.527737\nSc Be\n1 5\ndirect\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.000000 Be\n0.666667 0.333333 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.500000 0.500000 Be\n",
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},
{
"id": "mp-686467",
"created_at": "2022-09-04T14:42:19.899123Z",
"structure_string": "Sr14 La6 Mg3 Ti17 O60\n1.0\n2.789514 4.835471 0.000000\n-2.789514 4.835471 0.000000\n0.000000 3.439245 45.740456\nSr La Mg Ti O\n14 6 3 17 60\ndirect\n0.325717 0.325717 0.025031 Sr\n0.625080 0.625080 0.124829 Sr\n0.925095 0.925095 0.224748 Sr\n0.976163 0.976163 0.075479 Sr\n0.225094 0.225094 0.324707 Sr\n0.275555 0.275555 0.174888 Sr\n0.525055 0.525055 0.424682 Sr\n0.575426 0.575426 0.274857 Sr\n0.825046 0.825046 0.524590 Sr\n0.875402 0.875402 0.374837 Sr\n0.123859 0.123859 0.624363 Sr\n0.175576 0.175576 0.474826 Sr\n0.425329 0.425329 0.724490 Sr\n0.475178 0.475178 0.574411 Sr\n0.721434 0.721434 0.823331 La\n0.777345 0.777345 0.675110 La\n0.020296 0.020296 0.924174 La\n0.079439 0.079439 0.776616 La\n0.378074 0.378074 0.875614 La\n0.679300 0.679300 0.975636 La\n0.749281 0.749281 0.749924 Mg\n0.050051 0.050051 0.850336 Mg\n0.351872 0.351872 0.949720 Mg\n0.996388 0.996388 0.998385 Ti\n0.300702 0.300702 0.099279 Ti\n0.600385 0.600385 0.199435 Ti\n0.654031 0.654031 0.049437 Ti\n0.951463 0.951463 0.149497 Ti\n0.900101 0.900101 0.299406 Ti\n0.200128 0.200128 0.399392 Ti\n0.250867 0.250867 0.249427 Ti\n0.550707 0.550707 0.349407 Ti\n0.500521 0.500521 0.499342 Ti\n0.850933 0.850933 0.449382 Ti\n0.801501 0.801501 0.599234 Ti\n0.101660 0.101660 0.702046 Ti\n0.150444 0.150444 0.549433 Ti\n0.403234 0.403234 0.799567 Ti\n0.446274 0.446274 0.649893 Ti\n0.700185 0.700185 0.899653 Ti\n0.961537 0.457778 0.077269 O\n0.838826 0.350774 0.021710 O\n0.463513 0.463513 0.071431 O\n0.838143 0.838143 0.030835 O\n0.262238 0.761577 0.177101 O\n0.137085 0.637423 0.123381 O\n0.457778 0.961537 0.077269 O\n0.350774 0.838826 0.021710 O\n0.764033 0.764033 0.171894 O\n0.134427 0.134427 0.128897 O\n0.562555 0.062073 0.277055 O\n0.437190 0.937715 0.223463 O\n0.761577 0.262238 0.177101 O\n0.637423 0.137085 0.123381 O\n0.064320 0.064320 0.271850 O\n0.434608 0.434608 0.228672 O\n0.862502 0.362104 0.377052 O\n0.737338 0.237775 0.323451 O\n0.062073 0.562555 0.277055 O\n0.937715 0.437190 0.223463 O\n0.364355 0.364355 0.371828 O\n0.734747 0.734747 0.328623 O\n0.162367 0.661797 0.477025 O\n0.037328 0.537755 0.423422 O\n0.362104 0.862502 0.377052 O\n0.237775 0.737338 0.323451 O\n0.664131 0.664131 0.471772 O\n0.034730 0.034730 0.428618 O\n0.461696 0.958880 0.577239 O\n0.337320 0.837811 0.523345 O\n0.661797 0.162367 0.477025 O\n0.537755 0.037328 0.423422 O\n0.963799 0.963799 0.571330 O\n0.334312 0.334312 0.528749 O\n0.754912 0.246526 0.676898 O\n0.642444 0.141711 0.622428 O\n0.958880 0.461696 0.577239 O\n0.837811 0.337320 0.523345 O\n0.261403 0.261403 0.668711 O\n0.643888 0.643888 0.630989 O\n0.048854 0.537657 0.780653 O\n0.947652 0.450031 0.718939 O\n0.246526 0.754912 0.676898 O\n0.141711 0.642444 0.622428 O\n0.548787 0.548787 0.769183 O\n0.953995 0.953995 0.731680 O\n0.344314 0.835979 0.881345 O\n0.259179 0.753848 0.820041 O\n0.537657 0.048854 0.780653 O\n0.450031 0.947652 0.718939 O\n0.841039 0.841039 0.867074 O\n0.256777 0.256777 0.833642 O\n0.658551 0.136642 0.979102 O\n0.561967 0.052103 0.919557 O\n0.835979 0.344314 0.881345 O\n0.753848 0.259179 0.820041 O\n0.147163 0.147163 0.968638 O\n0.558511 0.558511 0.933741 O\n0.136642 0.658551 0.979102 O\n0.052103 0.561967 0.919557 O\n",
"nsites": 100,
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"elements": [
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],
"chemical_system": "La-Mg-O-Sr-Ti",
"density": 5.257324356951473,
"density_atomic": 0.0810405138419017,
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"volume_molar": 7.4310248966934305,
"formula_full": "Sr14 La6 Mg3 Ti17 O60",
"formula_reduced": "Sr14La6Mg3Ti17O60",
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"energy": -847.9429034500001,
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"spacegroup": 8
},
{
"id": "mp-21006",
"created_at": "2022-09-04T14:42:19.914899Z",
"structure_string": "Ce1 Ni2 As2\n1.0\n-2.052100 2.052100 5.016459\n2.052100 -2.052100 5.016459\n2.052100 2.052100 -5.016459\nCe Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.368322 0.368322 0.000000 As\n0.631678 0.631678 0.000000 As\n",
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},
{
"id": "mp-1213122",
"created_at": "2022-09-04T14:42:19.918097Z",
"structure_string": "Cs2 Rb2 Mo6 O20\n1.0\n8.520371 -0.004969 0.668766\n1.998359 7.461181 3.900757\n-0.020968 0.000655 8.758648\nCs Rb Mo O\n2 2 6 20\ndirect\n0.308675 0.733543 0.090283 Cs\n0.691325 0.266457 0.909717 Cs\n0.153737 0.476062 0.726309 Rb\n0.846263 0.523938 0.273691 Rb\n0.547265 0.195843 0.465440 Mo\n0.452735 0.804157 0.534560 Mo\n0.033172 0.060509 0.644334 Mo\n0.966828 0.939491 0.355666 Mo\n0.234815 0.158958 0.197576 Mo\n0.765185 0.841042 0.802424 Mo\n0.055348 0.092831 0.140219 O\n0.944652 0.907169 0.859781 O\n0.031800 0.147433 0.402341 O\n0.968200 0.852567 0.597659 O\n0.403956 0.097193 0.375568 O\n0.596044 0.902807 0.624432 O\n0.733192 0.132459 0.605168 O\n0.266808 0.867541 0.394832 O\n0.359789 0.135739 0.038628 O\n0.640211 0.864261 0.961372 O\n0.758025 0.034872 0.304164 O\n0.241975 0.965128 0.695836 O\n0.573879 0.373464 0.270839 O\n0.426121 0.626536 0.729161 O\n0.171200 0.392080 0.121154 O\n0.828800 0.607920 0.878846 O\n0.011257 0.738109 0.337789 O\n0.988743 0.261891 0.662211 O\n0.400068 0.299162 0.561120 O\n0.599932 0.700838 0.438880 O\n",
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"formula_full": "Cs2 Rb2 Mo6 O20",
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{
"id": "mp-1233887",
"created_at": "2022-09-04T14:42:19.919327Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.127775 5.366249 6.640917\n3.266728 5.296768 -6.518184\n-6.018941 -0.150168 -6.409642\nMg Ag Pb O\n1 14 6 18\ndirect\n0.736242 0.046931 0.290423 Mg\n0.829173 0.164159 0.662130 Ag\n0.159490 0.315199 0.844544 Ag\n0.656452 0.827519 0.826359 Ag\n0.494575 0.006066 0.497093 Ag\n0.081270 0.914238 0.906559 Ag\n0.240796 0.722946 0.745352 Ag\n0.432648 0.612571 0.583945 Ag\n0.559606 0.426441 0.434211 Ag\n0.700228 0.345911 0.235969 Ag\n0.941586 0.074887 0.057412 Ag\n0.009790 0.486323 0.509374 Ag\n0.845450 0.696436 0.152599 Ag\n0.174812 0.831265 0.333189 Ag\n0.485140 0.504411 0.983528 Ag\n0.499982 0.162144 0.844609 Pb\n0.830470 0.482811 0.845777 Pb\n0.168613 0.164690 0.498476 Pb\n0.855633 0.795648 0.525639 Pb\n0.162040 0.483555 0.176170 Pb\n0.477915 0.817677 0.148994 Pb\n0.765570 0.218325 0.853999 O\n0.560772 0.434315 0.811564 O\n0.903917 0.113278 0.477774 O\n0.229877 0.140129 0.779758 O\n0.845953 0.748327 0.796930 O\n0.468682 0.891632 0.881173 O\n0.099667 0.503693 0.901148 O\n0.434339 0.184891 0.566721 O\n0.816961 0.522609 0.575609 O\n0.556063 0.114404 0.118792 O\n0.203415 0.440718 0.451745 O\n0.900913 0.491092 0.114521 O\n0.576937 0.851644 0.414447 O\n0.130846 0.223870 0.229545 O\n0.760493 0.871206 0.205572 O\n0.429832 0.551671 0.184362 O\n0.127928 0.898420 0.523314 O\n0.219633 0.758525 0.143807 O\n",
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{
"id": "mp-1222116",
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"structure_string": "Mg4 Si1 Sn1\n1.0\n7.701488 -2.334099 0.000000\n7.701488 2.334099 0.000000\n6.994090 0.000000 3.980407\nMg Si Sn\n4 1 1\ndirect\n0.621553 0.621553 0.621553 Mg\n0.128137 0.128137 0.128137 Mg\n0.871863 0.871863 0.871863 Mg\n0.378447 0.378447 0.378447 Mg\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Mg4 Si1 Sn1",
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{
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"structure_string": "Ho2 Ni1 Ir1\n1.0\n0.000000 3.392631 3.392631\n3.392631 0.000000 3.392631\n3.392631 3.392631 0.000000\nHo Ni Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
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{
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