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{
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{
"id": "mp-683887",
"created_at": "2022-09-04T14:45:35.793492Z",
"structure_string": "Ba10 Na4 Ru6 O28\n1.0\n2.990355 -5.149042 0.000000\n2.990355 5.149042 0.000000\n0.000000 0.000000 24.519980\nBa Na Ru O\n10 4 6 28\ndirect\n0.005572 0.994428 0.151095 Ba\n0.670189 0.329811 0.935720 Ba\n0.329811 0.670189 0.435720 Ba\n0.994428 0.005572 0.651095 Ba\n0.994098 0.005902 0.328926 Ba\n0.661340 0.338660 0.544485 Ba\n0.663849 0.336151 0.242770 Ba\n0.336151 0.663849 0.742770 Ba\n0.338660 0.661340 0.044485 Ba\n0.005902 0.994098 0.828926 Ba\n0.338376 0.661624 0.895654 Na\n0.655605 0.344395 0.094411 Na\n0.661624 0.338376 0.395654 Na\n0.344395 0.655605 0.594411 Na\n0.006627 0.993373 0.991587 Ru\n0.332115 0.667885 0.186103 Ru\n0.327017 0.672983 0.299063 Ru\n0.667885 0.332115 0.686103 Ru\n0.672983 0.327017 0.799063 Ru\n0.993372 0.006628 0.491587 Ru\n0.886903 0.672663 0.460913 O\n0.629169 0.823203 0.243933 O\n0.480270 0.984721 0.339706 O\n0.024289 0.502126 0.143832 O\n0.278312 0.165842 0.044102 O\n0.493118 0.506882 0.150584 O\n0.370831 0.176797 0.743933 O\n0.176813 0.823187 0.241223 O\n0.506882 0.493118 0.650584 O\n0.145749 0.854251 0.945429 O\n0.672663 0.886903 0.960913 O\n0.165842 0.278312 0.544102 O\n0.497874 0.975711 0.143832 O\n0.834158 0.721688 0.044102 O\n0.984721 0.480270 0.839706 O\n0.327337 0.113097 0.460913 O\n0.975711 0.497874 0.643832 O\n0.721688 0.834158 0.544102 O\n0.015279 0.519730 0.339706 O\n0.502126 0.024289 0.643832 O\n0.518645 0.481355 0.841489 O\n0.113097 0.327337 0.960913 O\n0.854251 0.145749 0.445429 O\n0.176797 0.370831 0.243933 O\n0.823203 0.629169 0.743933 O\n0.481355 0.518645 0.341489 O\n0.823187 0.176813 0.741223 O\n0.519730 0.015279 0.839706 O\n",
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"formula_full": "Ba10 Na4 Ru6 O28",
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"updated_at": "2021-11-28T01:37:02.128000Z",
"spacegroup": 36
},
{
"id": "mp-1019603",
"created_at": "2022-09-04T14:45:24.838360Z",
"structure_string": "Cs8 Ba4 P8 O28\n1.0\n6.274395 0.000000 0.000000\n0.000000 10.928744 0.000000\n0.000000 7.219588 13.666068\nCs Ba P O\n8 4 8 28\ndirect\n0.735514 0.481957 0.655974 Cs\n0.764486 0.481957 0.155974 Cs\n0.264486 0.518043 0.344026 Cs\n0.235514 0.518043 0.844026 Cs\n0.724233 0.033118 0.826199 Cs\n0.775767 0.033118 0.326199 Cs\n0.275767 0.966882 0.173801 Cs\n0.224233 0.966882 0.673801 Cs\n0.757710 0.239759 0.508543 Ba\n0.742290 0.239759 0.008543 Ba\n0.242290 0.760241 0.491457 Ba\n0.257710 0.760241 0.991457 Ba\n0.223165 0.176021 0.864689 P\n0.276835 0.176021 0.364689 P\n0.776835 0.823979 0.135311 P\n0.723165 0.823979 0.635311 P\n0.740182 0.673477 0.858475 P\n0.759818 0.673477 0.358475 P\n0.259818 0.326523 0.141525 P\n0.240182 0.326523 0.641525 P\n0.528131 0.745643 0.855064 O\n0.971869 0.745643 0.355064 O\n0.471869 0.254357 0.144936 O\n0.028131 0.254357 0.644936 O\n0.212842 0.032698 0.869160 O\n0.287158 0.032698 0.369160 O\n0.787158 0.967302 0.130840 O\n0.712842 0.967302 0.630840 O\n0.003663 0.231714 0.873821 O\n0.496337 0.231714 0.373821 O\n0.996337 0.768286 0.126179 O\n0.503663 0.768286 0.626179 O\n0.314688 0.285388 0.755017 O\n0.185312 0.285388 0.255017 O\n0.685312 0.714612 0.244983 O\n0.814688 0.714612 0.744983 O\n0.392966 0.187620 0.931779 O\n0.107034 0.187620 0.431779 O\n0.607034 0.812380 0.068221 O\n0.892966 0.812380 0.568221 O\n0.721291 0.515050 0.906702 O\n0.778709 0.515050 0.406702 O\n0.278709 0.484950 0.093298 O\n0.221291 0.484950 0.593298 O\n0.927179 0.723529 0.897698 O\n0.572821 0.723529 0.397698 O\n0.072821 0.276471 0.102302 O\n0.427179 0.276471 0.602302 O\n",
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],
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"formula_full": "Cs8 Ba4 P8 O28",
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"spacegroup": 14
},
{
"id": "mp-1212477",
"created_at": "2022-09-04T14:45:26.866437Z",
"structure_string": "Hg12 B4 I8 O8 F16\n1.0\n13.442784 0.000000 0.000000\n0.000000 7.666612 0.000000\n0.000000 7.194026 10.473867\nHg B I O F\n12 4 8 8 16\ndirect\n0.690508 0.227735 0.233644 Hg\n0.309492 0.772265 0.766356 Hg\n0.190508 0.772265 0.266356 Hg\n0.809492 0.227735 0.733644 Hg\n0.691416 0.445339 0.430507 Hg\n0.308584 0.554661 0.569493 Hg\n0.191416 0.554661 0.069493 Hg\n0.808584 0.445339 0.930507 Hg\n0.675116 0.978058 0.040739 Hg\n0.324884 0.021942 0.959261 Hg\n0.175116 0.021942 0.459261 Hg\n0.824884 0.978058 0.540739 Hg\n0.896409 0.854628 0.261474 B\n0.103591 0.145372 0.738526 B\n0.396409 0.145372 0.238526 B\n0.603591 0.854628 0.761474 B\n0.860488 0.692527 0.006979 I\n0.139512 0.307473 0.993021 I\n0.360488 0.307473 0.493021 I\n0.639512 0.692527 0.506979 I\n0.551757 0.657910 0.186586 I\n0.448243 0.342090 0.813414 I\n0.051757 0.342090 0.313414 I\n0.948243 0.657910 0.686586 I\n0.213529 0.805041 0.095883 O\n0.786471 0.194959 0.904117 O\n0.713529 0.194959 0.404117 O\n0.286471 0.805041 0.595883 O\n0.676217 0.263241 0.063839 O\n0.323783 0.736759 0.936161 O\n0.176217 0.736759 0.436161 O\n0.823783 0.263241 0.563839 O\n0.804365 0.777480 0.240087 F\n0.195635 0.222520 0.759913 F\n0.304365 0.222520 0.259913 F\n0.695635 0.777480 0.740087 F\n0.968164 0.870786 0.175191 F\n0.031836 0.129214 0.824809 F\n0.468164 0.129214 0.324809 F\n0.531836 0.870786 0.675191 F\n0.925217 0.715942 0.387357 F\n0.074783 0.284058 0.612643 F\n0.425217 0.284058 0.112643 F\n0.574783 0.715942 0.887357 F\n0.376634 0.941379 0.264986 F\n0.623366 0.058621 0.735014 F\n0.876634 0.058621 0.235014 F\n0.123366 0.941379 0.764986 F\n",
"nsites": 48,
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"elements": [
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"B",
"I",
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"F"
],
"chemical_system": "B-F-Hg-I-O",
"density": 5.995684045702898,
"density_atomic": 0.044467373430271614,
"volume": 1079.4431129436468,
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"formula_full": "Hg12 B4 I8 O8 F16",
"formula_reduced": "Hg3BI2(OF2)2",
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"energy": -188.40974416,
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"updated_at": "2021-11-28T01:37:07.146000Z",
"spacegroup": 14
},
{
"id": "mp-32123",
"created_at": "2022-09-04T14:45:25.431304Z",
"structure_string": "Li4 Mo8 P4 O32\n1.0\n6.727287 0.000000 -0.053204\n0.000000 5.248588 0.000000\n0.143843 0.000000 17.726567\nLi Mo P O\n4 8 4 32\ndirect\n0.239693 0.241069 0.790995 Li\n0.265024 0.292265 0.291190 Li\n0.734977 0.792264 0.708810 Li\n0.760306 0.741070 0.209005 Li\n0.156097 0.261298 0.451529 Mo\n0.343549 0.275379 0.951751 Mo\n0.499197 0.269069 0.624865 Mo\n0.000525 0.267247 0.125302 Mo\n0.500804 0.769069 0.375135 Mo\n0.656451 0.775380 0.048249 Mo\n0.843902 0.761299 0.548471 Mo\n0.999474 0.767248 0.874698 Mo\n0.794002 0.251013 0.307905 P\n0.705824 0.284892 0.807645 P\n0.294177 0.784891 0.192355 P\n0.205997 0.751012 0.692095 P\n0.157885 0.257285 0.043386 O\n0.959311 0.472089 0.510174 O\n0.841639 0.353530 0.227704 O\n0.848186 0.967163 0.116711 O\n0.862313 0.112072 0.842655 O\n0.842116 0.757284 0.956615 O\n0.787432 0.475933 0.082494 O\n0.787474 0.564684 0.802406 O\n0.993808 0.255824 0.351640 O\n0.040690 0.972088 0.489826 O\n0.158360 0.853530 0.772296 O\n0.151813 0.467162 0.883289 O\n0.137686 0.612073 0.157345 O\n0.006192 0.755823 0.648360 O\n0.212568 0.975934 0.917506 O\n0.212527 0.064685 0.197594 O\n0.361653 0.923411 0.656294 O\n0.287731 0.471201 0.697297 O\n0.286796 0.561416 0.417443 O\n0.348469 0.069690 0.383573 O\n0.638348 0.423412 0.343706 O\n0.344153 0.682795 0.272408 O\n0.459915 0.564835 0.989548 O\n0.507014 0.279619 0.852007 O\n0.492985 0.779618 0.147993 O\n0.540086 0.064834 0.010452 O\n0.655847 0.182794 0.727592 O\n0.657699 0.781023 0.457035 O\n0.651530 0.569689 0.616427 O\n0.713204 0.061415 0.582557 O\n0.712270 0.971201 0.302703 O\n0.342300 0.281022 0.542965 O\n",
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"volume": 625.9432287609399,
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"formula_full": "Li4 Mo8 P4 O32",
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"spacegroup": 19
},
{
"id": "mp-22038",
"created_at": "2022-09-04T14:45:26.790223Z",
"structure_string": "Rb4 Fe4 Se8 O32\n1.0\n0.000006 -9.113413 -0.000112\n5.261806 0.000106 8.887554\n-5.261805 0.000113 8.887554\nRb Fe Se O\n4 4 8 32\ndirect\n0.500008 0.249995 0.750006 Rb\n0.500001 0.749998 0.250000 Rb\n0.000000 0.999995 0.000006 Rb\n0.999998 0.499997 0.500003 Rb\n0.499999 0.999996 0.500003 Fe\n0.000002 0.749981 0.750018 Fe\n0.500001 0.499996 0.000004 Fe\n0.999998 0.249984 0.250018 Fe\n0.333390 0.853267 0.853281 Se\n0.333390 0.353267 0.353281 Se\n0.833406 0.603265 0.103287 Se\n0.833404 0.103257 0.603294 Se\n0.166594 0.396713 0.896735 Se\n0.166596 0.896706 0.396744 Se\n0.666611 0.146720 0.146733 Se\n0.666610 0.646719 0.646733 Se\n0.166654 0.304131 0.804132 O\n0.166657 0.804130 0.304130 O\n0.666651 0.054133 0.054131 O\n0.666653 0.554134 0.554131 O\n0.333348 0.945870 0.945866 O\n0.333348 0.445869 0.445867 O\n0.833343 0.695867 0.195870 O\n0.833342 0.195870 0.695870 O\n0.457463 0.929914 0.716577 O\n0.457461 0.429917 0.216574 O\n0.957444 0.679913 0.966557 O\n0.957442 0.179915 0.466558 O\n0.164639 0.862974 0.783477 O\n0.164640 0.362972 0.283478 O\n0.664630 0.613002 0.033494 O\n0.664634 0.112999 0.533496 O\n0.377967 0.676828 0.969639 O\n0.377968 0.176825 0.469645 O\n0.877945 0.426823 0.219630 O\n0.877946 0.926821 0.719632 O\n0.042556 0.533442 0.820087 O\n0.042558 0.033444 0.320084 O\n0.542537 0.283426 0.070082 O\n0.542536 0.783422 0.570087 O\n0.122054 0.280370 0.073178 O\n0.122053 0.780367 0.573179 O\n0.622033 0.030354 0.323174 O\n0.622032 0.530359 0.823171 O\n0.335370 0.466505 0.887002 O\n0.335365 0.966504 0.387001 O\n0.835360 0.216522 0.137028 O\n0.835361 0.716518 0.637031 O\n",
"nsites": 48,
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"formula_full": "Rb4 Fe4 Se8 O32",
"formula_reduced": "RbFe(SeO4)2",
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"spacegroup": 150
},
{
"id": "mp-1212499",
"created_at": "2022-09-04T14:45:35.486206Z",
"structure_string": "Hf30 Ir18\n1.0\n3.959728 -6.858450 0.000000\n3.959728 6.858450 0.000000\n0.000000 0.000000 17.035132\nHf Ir\n30 18\ndirect\n0.237361 0.007125 0.340238 Hf\n0.992875 0.230237 0.673572 Hf\n0.762639 0.992875 0.840238 Hf\n0.007125 0.237361 0.993095 Hf\n0.769763 0.762639 0.006905 Hf\n0.007125 0.769763 0.173572 Hf\n0.230237 0.992875 0.659762 Hf\n0.992875 0.762639 0.493095 Hf\n0.230237 0.237361 0.506905 Hf\n0.769763 0.007125 0.159762 Hf\n0.762639 0.769763 0.326428 Hf\n0.237361 0.230237 0.826428 Hf\n0.653766 0.307533 0.250000 Hf\n0.692467 0.346234 0.583333 Hf\n0.346234 0.692467 0.750000 Hf\n0.307533 0.653766 0.083333 Hf\n0.653766 0.346234 0.916667 Hf\n0.346234 0.653766 0.416667 Hf\n0.374886 0.749771 0.250000 Hf\n0.250229 0.625114 0.583333 Hf\n0.625114 0.250229 0.750000 Hf\n0.749771 0.374886 0.083333 Hf\n0.374886 0.625114 0.916667 Hf\n0.625114 0.374886 0.416667 Hf\n0.245376 0.000000 0.000000 Hf\n0.000000 0.245376 0.333333 Hf\n0.754624 0.000000 0.500000 Hf\n0.754624 0.754624 0.666667 Hf\n0.000000 0.754624 0.833333 Hf\n0.245376 0.245376 0.166667 Hf\n0.413583 0.020804 0.143725 Ir\n0.979196 0.392779 0.477059 Ir\n0.586417 0.979196 0.643725 Ir\n0.020804 0.413583 0.189608 Ir\n0.607221 0.586417 0.810392 Ir\n0.020804 0.607221 0.977059 Ir\n0.392779 0.979196 0.856275 Ir\n0.979196 0.586417 0.689608 Ir\n0.392779 0.413583 0.310392 Ir\n0.607221 0.020804 0.356275 Ir\n0.586417 0.607221 0.522941 Ir\n0.413583 0.392779 0.022941 Ir\n0.615075 0.000000 0.000000 Ir\n0.000000 0.615075 0.333333 Ir\n0.384925 0.000000 0.500000 Ir\n0.384925 0.384925 0.666667 Ir\n0.000000 0.384925 0.833333 Ir\n0.615075 0.615075 0.166667 Ir\n",
"nsites": 48,
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"formula_full": "Hf30 Ir18",
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{
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