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{
"id": "mp-3307",
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"structure_string": "Ba1 S1 O4\n1.0\n0.000000 3.698780 3.698780\n3.698780 0.000000 3.698780\n3.698780 3.698780 0.000000\nBa S O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 S\n0.883612 0.883612 0.349164 O\n0.883612 0.349164 0.883612 O\n0.883612 0.883612 0.883612 O\n0.349164 0.883612 0.883612 O\n",
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{
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"updated_at": "2021-11-28T01:35:12.400000Z",
"spacegroup": 6
},
{
"id": "mp-38322",
"created_at": "2022-09-04T14:40:29.562572Z",
"structure_string": "Mg2 I4 O12\n1.0\n5.314413 0.000000 0.000000\n0.000000 5.558095 0.000000\n0.000000 0.049841 9.504921\nMg I O\n2 4 12\ndirect\n0.424014 0.765543 0.746236 Mg\n0.924014 0.234457 0.253764 Mg\n0.000881 0.737602 0.066262 I\n0.523411 0.729924 0.399207 I\n0.023411 0.270076 0.600793 I\n0.500881 0.262398 0.933738 I\n0.136897 0.152364 0.432773 O\n0.153367 0.017966 0.122812 O\n0.636897 0.847636 0.567227 O\n0.205304 0.551099 0.604975 O\n0.710725 0.341456 0.079827 O\n0.653367 0.982034 0.877188 O\n0.210830 0.087579 0.723956 O\n0.705304 0.448901 0.395025 O\n0.710830 0.912421 0.276044 O\n0.643072 0.465912 0.803024 O\n0.143072 0.534088 0.196976 O\n0.210725 0.658544 0.920173 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "I-Mg-O",
"density": 4.425364279286994,
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"volume": 280.7564736293751,
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"formula_full": "Mg2 I4 O12",
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{
"id": "mp-505405",
"created_at": "2022-09-04T14:42:14.367914Z",
"structure_string": "Ti4 Mn4 H48 O24 F24\n1.0\n7.391992 -6.551586 0.003239\n5.780400 6.474873 11.822663\n0.774770 -6.554512 7.333875\nTi Mn H O F\n4 4 48 24 24\ndirect\n0.124949 0.374935 0.749994 Ti\n0.874999 0.625030 0.249996 Ti\n0.625040 0.875100 0.749994 Ti\n0.374983 0.124978 0.250025 Ti\n0.499986 0.499988 0.000002 Mn\n0.249986 0.749977 0.499996 Mn\n0.000022 0.000003 0.000005 Mn\n0.750086 0.249991 0.499978 Mn\n0.857028 0.328258 0.149250 H\n0.606986 0.578242 0.649292 H\n0.357010 0.828263 0.149240 H\n0.107005 0.078246 0.649291 H\n0.477546 0.328517 0.665625 H\n0.227820 0.578545 0.165676 H\n0.977815 0.828508 0.665650 H\n0.727681 0.078529 0.165690 H\n0.993619 0.328331 0.528133 H\n0.743568 0.578334 0.028111 H\n0.493564 0.828351 0.528094 H\n0.243572 0.078338 0.028101 H\n0.393009 0.421747 0.350743 H\n0.142994 0.671758 0.850733 H\n0.892974 0.921740 0.350766 H\n0.642983 0.171768 0.850726 H\n0.772198 0.421483 0.834309 H\n0.522356 0.671473 0.334272 H\n0.272479 0.921474 0.834348 H\n0.022334 0.171431 0.334284 H\n0.256351 0.421644 0.971905 H\n0.006410 0.671676 0.471886 H\n0.756386 0.921681 0.971877 H\n0.506434 0.171658 0.471903 H\n0.045530 0.164092 0.714809 H\n0.795542 0.414100 0.214767 H\n0.545511 0.664105 0.714784 H\n0.295532 0.914111 0.214752 H\n0.878779 0.164260 0.075837 H\n0.628635 0.414284 0.575827 H\n0.378855 0.664311 0.075798 H\n0.128823 0.914253 0.575804 H\n0.239676 0.164323 0.880911 H\n0.989704 0.414336 0.380912 H\n0.739673 0.664317 0.880915 H\n0.489672 0.914317 0.380894 H\n0.204456 0.585889 0.785276 H\n0.954449 0.835872 0.285272 H\n0.704434 0.085902 0.785244 H\n0.454471 0.335888 0.285241 H\n0.371234 0.585709 0.424157 H\n0.121381 0.835713 0.924166 H\n0.871266 0.085684 0.424154 H\n0.621177 0.335699 0.924214 H\n0.010287 0.585671 0.619079 H\n0.760296 0.835674 0.119066 H\n0.510310 0.085687 0.619085 H\n0.260268 0.335668 0.119094 H\n0.790125 0.342375 0.251199 O\n0.540124 0.592390 0.751219 O\n0.290124 0.842393 0.251193 O\n0.040128 0.092371 0.751236 O\n0.593542 0.342701 0.615574 O\n0.343795 0.592706 0.115597 O\n0.093761 0.842667 0.615639 O\n0.843665 0.092691 0.115602 O\n0.958007 0.342677 0.447541 O\n0.707954 0.592669 0.947554 O\n0.457883 0.842672 0.447579 O\n0.207953 0.092680 0.947538 O\n0.459875 0.407608 0.248798 O\n0.209875 0.657613 0.748808 O\n0.959923 0.907603 0.248857 O\n0.709867 0.157627 0.748784 O\n0.656232 0.407289 0.884407 O\n0.406361 0.657292 0.384425 O\n0.156491 0.907296 0.884419 O\n0.906359 0.157268 0.384414 O\n0.291908 0.407327 0.052517 O\n0.042035 0.657323 0.552444 O\n0.792093 0.907318 0.052373 O\n0.542057 0.157328 0.552456 O\n0.960170 0.294087 0.974562 F\n0.710151 0.544052 0.474623 F\n0.460119 0.794013 0.974686 F\n0.210157 0.044030 0.474630 F\n0.268872 0.293939 0.771901 F\n0.018946 0.543929 0.271910 F\n0.768946 0.793909 0.771929 F\n0.518954 0.043912 0.271894 F\n0.065930 0.293554 0.666098 F\n0.816057 0.543750 0.166088 F\n0.565863 0.793886 0.666059 F\n0.315739 0.043856 0.166125 F\n0.289853 0.455960 0.525344 F\n0.039785 0.705993 0.025386 F\n0.789839 0.955955 0.525413 F\n0.539861 0.205979 0.025341 F\n0.981015 0.456090 0.728079 F\n0.731000 0.706057 0.228117 F\n0.481067 0.956094 0.728106 F\n0.231046 0.206090 0.228095 F\n0.183995 0.456156 0.833920 F\n0.934031 0.706386 0.333913 F\n0.684064 0.956438 0.833845 F\n0.434271 0.206144 0.333808 F\n",
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"formula_full": "Ti4 Mn4 H48 O24 F24",
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{
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"structure_string": "K8 Na4 B36 O60\n1.0\n6.707607 0.000000 0.000000\n0.000000 9.213965 0.000000\n0.000000 1.489113 20.873683\nK Na B O\n8 4 36 60\ndirect\n0.813966 0.411044 0.119454 K\n0.303513 0.778416 0.533012 K\n0.313966 0.588956 0.380546 K\n0.186034 0.588956 0.880546 K\n0.196487 0.778416 0.033012 K\n0.686034 0.411044 0.619454 K\n0.803513 0.221584 0.966988 K\n0.696487 0.221584 0.466988 K\n0.487331 0.065070 0.245658 Na\n0.987331 0.934930 0.254342 Na\n0.512669 0.934930 0.754342 Na\n0.012669 0.065070 0.745658 Na\n0.256375 0.245678 0.923199 B\n0.929371 0.804198 0.674799 B\n0.249108 0.324589 0.034510 B\n0.717293 0.509851 0.875535 B\n0.005566 0.153701 0.588558 B\n0.642339 0.887301 0.389669 B\n0.221022 0.651071 0.715474 B\n0.962917 0.586207 0.277888 B\n0.778978 0.348929 0.284526 B\n0.357661 0.112699 0.610331 B\n0.756375 0.754322 0.576801 B\n0.037083 0.413793 0.722112 B\n0.278978 0.651071 0.215474 B\n0.750892 0.675411 0.965490 B\n0.994434 0.846299 0.411442 B\n0.721022 0.348929 0.784526 B\n0.505566 0.846299 0.911442 B\n0.299899 0.006639 0.375743 B\n0.070629 0.195802 0.325201 B\n0.749108 0.675411 0.465490 B\n0.799899 0.993361 0.124257 B\n0.250892 0.324589 0.534510 B\n0.570629 0.804198 0.174799 B\n0.743625 0.754322 0.076801 B\n0.462917 0.413793 0.222112 B\n0.494434 0.153701 0.088558 B\n0.782707 0.509851 0.375535 B\n0.142339 0.112699 0.110331 B\n0.217293 0.490149 0.624465 B\n0.537083 0.586207 0.777888 B\n0.200101 0.006639 0.875743 B\n0.700101 0.993361 0.624257 B\n0.243625 0.245678 0.423199 B\n0.857661 0.887301 0.889669 B\n0.429371 0.195802 0.825201 B\n0.282707 0.490149 0.124465 B\n0.997269 0.968481 0.855220 O\n0.095917 0.224579 0.066552 O\n0.791926 0.652910 0.034381 O\n0.769943 0.533526 0.937063 O\n0.102822 0.386840 0.660396 O\n0.218344 0.613387 0.150792 O\n0.781656 0.386613 0.849208 O\n0.451286 0.261436 0.042338 O\n0.897178 0.613160 0.339604 O\n0.116210 0.290790 0.372652 O\n0.951286 0.738564 0.457662 O\n0.548714 0.738564 0.957662 O\n0.281656 0.613387 0.650792 O\n0.091521 0.782653 0.713017 O\n0.730057 0.533526 0.437063 O\n0.398732 0.685428 0.753370 O\n0.002731 0.031519 0.144780 O\n0.291926 0.347090 0.465619 O\n0.694964 0.922694 0.181894 O\n0.408479 0.782653 0.213017 O\n0.383790 0.290790 0.872652 O\n0.308598 0.876600 0.901000 O\n0.404083 0.224579 0.566552 O\n0.269943 0.466474 0.562937 O\n0.708074 0.652910 0.534381 O\n0.156483 0.075430 0.622406 O\n0.502731 0.968481 0.355220 O\n0.591521 0.217347 0.786983 O\n0.808598 0.123400 0.599000 O\n0.392233 0.530475 0.251325 O\n0.602822 0.613160 0.839604 O\n0.319688 0.108059 0.427556 O\n0.883790 0.709210 0.627348 O\n0.656483 0.924570 0.877594 O\n0.101268 0.685428 0.253370 O\n0.305036 0.077306 0.818106 O\n0.819688 0.891941 0.072444 O\n0.230057 0.466474 0.062937 O\n0.601268 0.314572 0.246630 O\n0.843517 0.924570 0.377594 O\n0.898732 0.314572 0.746630 O\n0.107767 0.530475 0.751325 O\n0.595917 0.775421 0.433448 O\n0.718344 0.386613 0.349208 O\n0.607767 0.469525 0.748675 O\n0.048714 0.261436 0.542338 O\n0.397178 0.386840 0.160396 O\n0.497269 0.031519 0.644780 O\n0.904083 0.775421 0.933448 O\n0.180312 0.108059 0.927556 O\n0.908479 0.217347 0.286983 O\n0.191402 0.876600 0.401000 O\n0.680312 0.891941 0.572444 O\n0.616210 0.709210 0.127348 O\n0.892233 0.469525 0.248675 O\n0.194964 0.077306 0.318106 O\n0.208074 0.347090 0.965619 O\n0.805036 0.922694 0.681894 O\n0.343517 0.075430 0.122406 O\n0.691402 0.123400 0.099000 O\n",
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{
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{
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"structure_string": "Cs3 Sb1 Cl6\n1.0\n0.000000 5.938787 5.938787\n5.938787 0.000000 5.938787\n5.938787 5.938787 0.000000\nCs Sb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sb\n0.775409 0.224591 0.224591 Cl\n0.224591 0.224591 0.775409 Cl\n0.224591 0.775409 0.775409 Cl\n0.224591 0.775409 0.224591 Cl\n0.775409 0.224591 0.775409 Cl\n0.775409 0.775409 0.224591 Cl\n",
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