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{
"id": "mp-1205635",
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"structure_string": "Cs2 K1 Pd1 F6\n1.0\n-3.248204 3.248204 4.808541\n3.248204 -3.248204 4.808541\n3.248204 3.248204 -4.808541\nCs K Pd F\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Cs\n0.250000 0.750000 0.500000 Cs\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Pd\n0.217689 0.217689 0.435378 F\n0.782311 0.782311 0.564622 F\n0.217689 0.782311 0.000000 F\n0.782311 0.217689 0.000000 F\n0.231648 0.231648 0.000000 F\n0.768352 0.768352 0.000000 F\n",
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{
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"structure_string": "Rb6 V6 Br18\n1.0\n6.542297 -11.331590 0.000000\n6.542297 11.331590 0.000000\n0.000000 0.000000 6.552728\nRb V Br\n6 6 18\ndirect\n0.000000 0.331123 0.750000 Rb\n0.331123 0.331123 0.250000 Rb\n0.668877 0.668877 0.750000 Rb\n0.000000 0.668877 0.250000 Rb\n0.331123 0.000000 0.750000 Rb\n0.668877 0.000000 0.250000 Rb\n0.333333 0.666667 0.526858 V\n0.666667 0.333333 0.473142 V\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.666667 0.333333 0.973142 V\n0.333333 0.666667 0.026858 V\n0.826166 0.491710 0.723105 Br\n0.334456 0.508290 0.776895 Br\n0.173834 0.665544 0.776895 Br\n0.826166 0.334456 0.223105 Br\n0.173834 0.508290 0.276895 Br\n0.158919 0.000000 0.250000 Br\n0.334456 0.826166 0.276895 Br\n0.491710 0.826166 0.776895 Br\n0.665544 0.173834 0.723105 Br\n0.665544 0.491710 0.223105 Br\n0.000000 0.158919 0.250000 Br\n0.158919 0.158919 0.750000 Br\n0.841081 0.000000 0.750000 Br\n0.000000 0.841081 0.750000 Br\n0.841081 0.841081 0.250000 Br\n0.508290 0.173834 0.223105 Br\n0.491710 0.665544 0.276895 Br\n0.508290 0.334456 0.723105 Br\n",
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"formula_full": "Rb6 V6 Br18",
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"updated_at": "2021-11-28T01:35:08.321000Z",
"spacegroup": 165
},
{
"id": "mp-1197504",
"created_at": "2022-09-04T14:41:28.545205Z",
"structure_string": "Sm8 Re12 Si20\n1.0\n11.023385 0.000000 0.000000\n0.000000 11.023385 0.000000\n0.000000 0.000000 5.677914\nSm Re Si\n8 12 20\ndirect\n0.576129 0.737897 0.500000 Sm\n0.423871 0.262103 0.500000 Sm\n0.076129 0.762103 0.000000 Sm\n0.923871 0.237897 0.000000 Sm\n0.262103 0.576129 0.500000 Sm\n0.737897 0.423871 0.500000 Sm\n0.237897 0.076129 0.000000 Sm\n0.762103 0.923871 0.000000 Sm\n0.875033 0.852924 0.500000 Re\n0.124967 0.147076 0.500000 Re\n0.375033 0.647076 0.000000 Re\n0.624967 0.352924 0.000000 Re\n0.147076 0.875033 0.500000 Re\n0.852924 0.124967 0.500000 Re\n0.352924 0.375033 0.000000 Re\n0.647076 0.624967 0.000000 Re\n0.500000 0.000000 0.250000 Re\n0.000000 0.500000 0.750000 Re\n0.000000 0.500000 0.250000 Re\n0.500000 0.000000 0.750000 Re\n0.672970 0.172970 0.250000 Si\n0.327030 0.827030 0.250000 Si\n0.172970 0.327030 0.750000 Si\n0.827030 0.672970 0.750000 Si\n0.827030 0.672970 0.250000 Si\n0.172970 0.327030 0.250000 Si\n0.672970 0.172970 0.750000 Si\n0.327030 0.827030 0.750000 Si\n0.500000 0.500000 0.245634 Si\n0.000000 0.000000 0.745634 Si\n0.500000 0.500000 0.754366 Si\n0.000000 0.000000 0.254366 Si\n0.683983 0.975922 0.500000 Si\n0.316017 0.024078 0.500000 Si\n0.183983 0.524078 0.000000 Si\n0.816017 0.475922 0.000000 Si\n0.024078 0.683983 0.500000 Si\n0.975922 0.316017 0.500000 Si\n0.475922 0.183983 0.000000 Si\n0.524078 0.816017 0.000000 Si\n",
"nsites": 40,
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"elements": [
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"density": 9.624757060882574,
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"volume": 689.9518154295516,
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"formula_full": "Sm8 Re12 Si20",
"formula_reduced": "Sm2Re3Si5",
"formula_anonymous": "A2B3C5",
"energy": -317.38671697,
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"spacegroup": 128
},
{
"id": "mp-1227774",
"created_at": "2022-09-04T14:41:28.568578Z",
"structure_string": "Ba2 Sr2 Er8 O16\n1.0\n0.000000 -3.425445 0.000000\n-10.284132 0.000000 0.000000\n0.000000 0.000000 -12.030651\nBa Sr Er O\n2 2 8 16\ndirect\n0.750000 0.747432 0.148922 Ba\n0.750000 0.247432 0.351078 Ba\n0.250000 0.253765 0.852143 Sr\n0.250000 0.753765 0.647857 Sr\n0.750000 0.076990 0.106995 Er\n0.750000 0.576990 0.393005 Er\n0.250000 0.926855 0.885099 Er\n0.250000 0.426855 0.614901 Er\n0.750000 0.075597 0.613077 Er\n0.750000 0.575597 0.886923 Er\n0.250000 0.921655 0.393754 Er\n0.250000 0.421655 0.106246 Er\n0.750000 0.077066 0.920425 O\n0.750000 0.577066 0.579575 O\n0.250000 0.933092 0.070733 O\n0.250000 0.433092 0.429267 O\n0.750000 0.981373 0.284052 O\n0.750000 0.481373 0.215948 O\n0.250000 0.014479 0.716939 O\n0.250000 0.514479 0.783061 O\n0.750000 0.376971 0.976967 O\n0.750000 0.876971 0.523033 O\n0.250000 0.614521 0.014215 O\n0.250000 0.114521 0.485785 O\n0.750000 0.289967 0.667906 O\n0.750000 0.789967 0.832094 O\n0.250000 0.710236 0.341105 O\n0.250000 0.210236 0.158895 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 8.00842210171893,
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"volume": 423.8125075723209,
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"formula_full": "Ba2 Sr2 Er8 O16",
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"spacegroup": 26
},
{
"id": "mp-1203632",
"created_at": "2022-09-04T14:41:28.572771Z",
"structure_string": "Na4 V4 Cu2 H8 O12 F12\n1.0\n0.000000 -5.365853 0.000000\n-8.314949 0.000000 0.021594\n-0.093617 0.000000 -10.435748\nNa V Cu H O F\n4 4 2 8 12 12\ndirect\n0.550372 0.549102 0.337402 Na\n0.050372 0.450898 0.162598 Na\n0.449628 0.450898 0.662598 Na\n0.949628 0.549102 0.837402 Na\n0.951392 0.288740 0.504263 V\n0.451392 0.711260 0.995737 V\n0.048608 0.711260 0.495737 V\n0.548608 0.288740 0.004263 V\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.558091 0.155990 0.286959 H\n0.058091 0.844010 0.213041 H\n0.441909 0.844010 0.713041 H\n0.941909 0.155990 0.786959 H\n0.441819 0.988611 0.261247 H\n0.941819 0.011389 0.238753 H\n0.558181 0.011389 0.738753 H\n0.058181 0.988611 0.761247 H\n0.140839 0.142077 0.466089 O\n0.640839 0.857923 0.033911 O\n0.859161 0.857923 0.533911 O\n0.359161 0.142077 0.966089 O\n0.672586 0.198973 0.544784 O\n0.172586 0.801027 0.955216 O\n0.327414 0.801027 0.455216 O\n0.827414 0.198973 0.044784 O\n0.579737 0.040752 0.307886 O\n0.079737 0.959248 0.192114 O\n0.420263 0.959248 0.692114 O\n0.920263 0.040752 0.807886 O\n0.219733 0.471646 0.465170 F\n0.719733 0.528354 0.034830 F\n0.780267 0.528354 0.534830 F\n0.280267 0.471646 0.965170 F\n0.064269 0.320485 0.676435 F\n0.564269 0.679515 0.823565 F\n0.935731 0.679515 0.323565 F\n0.435731 0.320485 0.176435 F\n0.850698 0.340114 0.334190 F\n0.350698 0.659886 0.165810 F\n0.149302 0.659886 0.665810 F\n0.649302 0.340114 0.834190 F\n",
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{
"id": "mp-1196761",
"created_at": "2022-09-04T14:41:28.576880Z",
"structure_string": "Ba6 P12 O48\n1.0\n7.939357 0.000000 0.000000\n-1.978784 11.579131 0.000000\n-1.977438 -4.109387 12.337661\nBa P O\n6 12 48\ndirect\n0.014306 0.829288 0.742509 Ba\n0.985694 0.170712 0.257491 Ba\n0.552064 0.041627 0.695148 Ba\n0.447936 0.958373 0.304852 Ba\n0.199435 0.629834 0.977190 Ba\n0.800565 0.370166 0.022810 Ba\n0.818095 0.709930 0.960928 P\n0.181905 0.290070 0.039072 P\n0.632537 0.884859 0.071543 P\n0.367463 0.115141 0.928457 P\n0.535191 0.781661 0.839541 P\n0.464809 0.218339 0.160459 P\n0.197909 0.814112 0.483108 P\n0.802091 0.185888 0.516892 P\n0.940741 0.878381 0.339266 P\n0.059259 0.121619 0.660734 P\n0.077677 0.662135 0.256831 P\n0.922323 0.337865 0.743169 P\n0.599466 0.896992 0.950867 O\n0.400534 0.103008 0.049133 O\n0.635830 0.681347 0.874309 O\n0.364170 0.318653 0.125691 O\n0.787405 0.809911 0.065174 O\n0.212595 0.190089 0.934826 O\n0.926790 0.741355 0.261755 O\n0.073210 0.258645 0.738245 O\n0.151697 0.685625 0.385291 O\n0.848303 0.314375 0.614709 O\n0.027445 0.869514 0.456008 O\n0.972555 0.130486 0.543992 O\n0.840591 0.598110 0.990181 O\n0.159409 0.401890 0.009819 O\n0.968895 0.766045 0.920020 O\n0.031105 0.233955 0.079980 O\n0.702616 0.008132 0.152447 O\n0.297384 0.991868 0.847553 O\n0.472735 0.809483 0.088669 O\n0.527265 0.190517 0.911331 O\n0.344154 0.728290 0.820153 O\n0.655846 0.271710 0.179847 O\n0.616792 0.822523 0.755054 O\n0.383208 0.177477 0.244946 O\n0.361952 0.893316 0.474798 O\n0.638048 0.106684 0.525202 O\n0.193647 0.789704 0.588314 O\n0.806353 0.210296 0.411686 O\n0.072908 0.970902 0.312772 O\n0.927092 0.029098 0.687228 O\n0.760490 0.897214 0.340561 O\n0.239510 0.102786 0.659439 O\n0.989187 0.531123 0.207335 O\n0.010813 0.468877 0.792665 O\n0.218390 0.717760 0.208209 O\n0.781610 0.282240 0.791791 O\n0.840822 0.008380 0.847482 O\n0.159178 0.991620 0.152518 O\n0.656146 0.739775 0.501774 O\n0.343854 0.260225 0.498226 O\n0.522059 0.528920 0.048943 O\n0.477941 0.471080 0.951057 O\n0.852898 0.558089 0.573926 O\n0.147102 0.441911 0.426074 O\n0.769489 0.487787 0.485234 O\n0.230511 0.512213 0.514766 O\n0.593356 0.648282 0.422603 O\n0.406644 0.351718 0.577397 O\n",
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{
"id": "mp-707854",
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}
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}