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{
"id": "mp-1078872",
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{
"id": "mp-29970",
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"structure_string": "Cs12 Sb20 O56\n1.0\n7.461967 0.000000 0.000000\n0.000000 7.472130 0.000000\n0.000000 0.000000 25.906944\nCs Sb O\n12 20 56\ndirect\n0.500000 0.133440 0.881126 Cs\n0.500000 0.866560 0.118874 Cs\n0.500000 0.633440 0.618874 Cs\n0.500000 0.366560 0.381126 Cs\n0.000000 0.140725 0.788820 Cs\n0.000000 0.859275 0.211180 Cs\n0.000000 0.640725 0.711180 Cs\n0.000000 0.359275 0.288820 Cs\n0.500000 0.237243 0.516937 Cs\n0.500000 0.762757 0.483063 Cs\n0.500000 0.737243 0.983063 Cs\n0.500000 0.262757 0.016936 Cs\n0.257190 0.859532 0.350129 Sb\n0.257190 0.140468 0.649871 Sb\n0.742810 0.359532 0.149871 Sb\n0.742810 0.640468 0.850129 Sb\n0.742810 0.140468 0.649871 Sb\n0.742810 0.859532 0.350129 Sb\n0.257190 0.640468 0.850129 Sb\n0.257190 0.359532 0.149871 Sb\n0.500000 0.380356 0.752221 Sb\n0.500000 0.619644 0.247779 Sb\n0.500000 0.880356 0.747779 Sb\n0.500000 0.119644 0.252221 Sb\n0.000000 0.403517 0.940511 Sb\n0.000000 0.596483 0.059489 Sb\n0.000000 0.903517 0.559489 Sb\n0.000000 0.096483 0.440511 Sb\n0.000000 0.420152 0.555286 Sb\n0.000000 0.579848 0.444714 Sb\n0.000000 0.920152 0.944714 Sb\n0.000000 0.079848 0.055286 Sb\n0.000000 0.088679 0.663856 O\n0.000000 0.911321 0.336144 O\n0.000000 0.588679 0.836144 O\n0.000000 0.411321 0.163856 O\n0.233527 0.534573 0.084691 O\n0.233527 0.465427 0.915309 O\n0.766473 0.034573 0.415309 O\n0.766473 0.965427 0.584691 O\n0.766473 0.465427 0.915309 O\n0.766473 0.534573 0.084691 O\n0.233527 0.965427 0.584691 O\n0.233527 0.034573 0.415309 O\n0.000000 0.162136 0.911577 O\n0.000000 0.837864 0.088423 O\n0.000000 0.662136 0.588423 O\n0.000000 0.337864 0.411577 O\n0.500000 0.161336 0.620615 O\n0.500000 0.838664 0.379385 O\n0.500000 0.661336 0.879385 O\n0.500000 0.338664 0.120615 O\n0.308909 0.571519 0.193754 O\n0.294048 0.671235 0.297434 O\n0.308909 0.428481 0.806246 O\n0.691091 0.928481 0.693754 O\n0.691091 0.428481 0.806246 O\n0.691091 0.571519 0.193754 O\n0.308909 0.928481 0.693754 O\n0.308909 0.071519 0.306246 O\n0.175847 0.500000 0.500000 O\n0.824153 0.000000 0.000000 O\n0.824153 0.500000 0.500000 O\n0.175847 0.000000 0.000000 O\n0.500000 0.372655 0.275585 O\n0.500000 0.627345 0.724415 O\n0.500000 0.872655 0.224415 O\n0.500000 0.127345 0.775585 O\n0.000000 0.341642 0.015731 O\n0.000000 0.658358 0.984269 O\n0.000000 0.841642 0.484269 O\n0.000000 0.158358 0.515731 O\n0.200764 0.160742 0.097875 O\n0.200764 0.839258 0.902125 O\n0.799236 0.660742 0.402125 O\n0.799236 0.339258 0.597875 O\n0.799236 0.839258 0.902125 O\n0.799236 0.160742 0.097875 O\n0.200764 0.339258 0.597875 O\n0.200764 0.660742 0.402125 O\n0.294048 0.171235 0.202566 O\n0.294048 0.828765 0.797434 O\n0.705952 0.671235 0.297434 O\n0.705952 0.328765 0.702566 O\n0.705952 0.828765 0.797434 O\n0.705952 0.171235 0.202566 O\n0.294048 0.328765 0.702566 O\n0.691091 0.071519 0.306246 O\n",
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"formula_full": "Cs12 Sb20 O56",
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{
"id": "mp-561473",
"created_at": "2022-09-04T14:46:33.700369Z",
"structure_string": "Ca4 Ta4 Al4 O20\n1.0\n9.035922 0.000000 0.000000\n0.000000 6.722047 0.000000\n0.000000 3.679086 6.795378\nCa Ta Al O\n4 4 4 20\ndirect\n0.664486 0.706399 0.288651 Ca\n0.835514 0.706399 0.788651 Ca\n0.335514 0.293601 0.711349 Ca\n0.164486 0.293601 0.211349 Ca\n0.500000 0.000000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.185335 0.759558 0.749463 Al\n0.685335 0.240442 0.750537 Al\n0.314665 0.759558 0.249463 Al\n0.814665 0.240442 0.250537 Al\n0.801712 0.003457 0.879720 O\n0.564460 0.236263 0.571080 O\n0.923729 0.756471 0.253453 O\n0.435540 0.763737 0.428920 O\n0.698288 0.003457 0.379720 O\n0.202750 0.514853 0.384969 O\n0.423729 0.243529 0.246547 O\n0.702750 0.485147 0.115031 O\n0.797250 0.485147 0.615031 O\n0.557837 0.287378 0.900694 O\n0.942163 0.287378 0.400694 O\n0.064460 0.763737 0.928920 O\n0.935540 0.236263 0.071080 O\n0.576271 0.756471 0.753453 O\n0.057837 0.712622 0.599306 O\n0.442163 0.712622 0.099306 O\n0.297250 0.514853 0.884969 O\n0.301712 0.996543 0.620280 O\n0.076271 0.243529 0.746547 O\n0.198288 0.996543 0.120280 O\n",
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"density_atomic": 0.07752867119994865,
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"formula_full": "Ca4 Ta4 Al4 O20",
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{
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"structure_string": "Mg2 Fe2 Si2 O10\n1.0\n3.254121 0.040478 -4.255503\n2.946991 -6.238306 -0.007554\n0.058904 0.021269 -8.531487\nMg Fe Si O\n2 2 2 10\ndirect\n0.505081 0.230362 0.667434 Mg\n0.509914 0.729559 0.315908 Mg\n0.499377 0.485891 0.996114 Fe\n0.499276 0.985942 0.995232 Fe\n0.498738 0.236088 0.324144 Si\n0.495952 0.736082 0.669147 Si\n0.275776 0.107895 0.327809 O\n0.727027 0.364532 0.103418 O\n0.716594 0.867776 0.664284 O\n0.266313 0.610788 0.892858 O\n0.858380 0.569250 0.361636 O\n0.143412 0.896032 0.713894 O\n0.140018 0.400592 0.631924 O\n0.855035 0.073605 0.275304 O\n0.494208 0.736744 0.084057 O\n0.501632 0.235991 0.908851 O\n",
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{
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"structure_string": "Mn4 S4 N8 O16 F12\n1.0\n11.654916 0.000000 0.000000\n0.000000 7.254565 0.000000\n0.000000 0.262513 9.299045\nMn S N O F\n4 4 8 16 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.974793 0.258723 0.292801 S\n0.025207 0.741277 0.707199 S\n0.474793 0.741277 0.207199 S\n0.525207 0.258723 0.792801 S\n0.658808 0.075605 0.146488 N\n0.341192 0.924395 0.853512 N\n0.158808 0.924395 0.353512 N\n0.841192 0.075605 0.646488 N\n0.318050 0.301272 0.162358 N\n0.681950 0.698728 0.837642 N\n0.818050 0.698728 0.337642 N\n0.181950 0.301272 0.662358 N\n0.058319 0.378847 0.221161 O\n0.941681 0.621153 0.778839 O\n0.558319 0.621153 0.278839 O\n0.441681 0.378847 0.721161 O\n0.568631 0.099988 0.716452 O\n0.431369 0.900012 0.283548 O\n0.068631 0.900012 0.783548 O\n0.931369 0.099988 0.216452 O\n0.145097 0.071338 0.393251 O\n0.854903 0.928662 0.606749 O\n0.645097 0.928662 0.106749 O\n0.354903 0.071338 0.893251 O\n0.412952 0.680671 0.083657 O\n0.587048 0.319329 0.916343 O\n0.912952 0.319329 0.416343 O\n0.087048 0.680671 0.583657 O\n0.144706 0.019770 0.070997 F\n0.855294 0.980230 0.929003 F\n0.644706 0.980230 0.429003 F\n0.355294 0.019770 0.570997 F\n0.494325 0.254290 0.424530 F\n0.505675 0.745710 0.575470 F\n0.994325 0.745710 0.075470 F\n0.005675 0.254290 0.924530 F\n0.361435 0.551940 0.416673 F\n0.638565 0.448060 0.583327 F\n0.861435 0.448060 0.083327 F\n0.138565 0.551940 0.916673 F\n",
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"formula_full": "Mn4 S4 N8 O16 F12",
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{
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"structure_string": "K2 Li1 Sb1 I6\n1.0\n0.000000 5.985048 5.985048\n5.985048 0.000000 5.985048\n5.985048 5.985048 0.000000\nK Li Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.747852 0.252148 0.252148 I\n0.252148 0.252148 0.747852 I\n0.252148 0.747852 0.747852 I\n0.252148 0.747852 0.252148 I\n0.747852 0.252148 0.747852 I\n0.747852 0.747852 0.252148 I\n",
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"formula_full": "K2 Li1 Sb1 I6",
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{
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"structure_string": "B6 H12 C12\n1.0\n5.328927 0.000000 0.000000\n-1.525948 8.994736 0.000000\n-1.429011 -4.064564 10.139219\nB H C\n6 12 12\ndirect\n0.498974 0.036861 0.261820 B\n0.501026 0.963139 0.738180 B\n0.126831 0.327019 0.585680 B\n0.873169 0.672981 0.414320 B\n0.142301 0.340877 0.106792 B\n0.857699 0.659123 0.893208 B\n0.957253 0.263050 0.010413 H\n0.042747 0.736950 0.989587 H\n0.662187 0.057622 0.712706 H\n0.337813 0.942378 0.287294 H\n0.422611 0.067090 0.823262 H\n0.577389 0.932910 0.176738 H\n0.308122 0.393336 0.548598 H\n0.691878 0.606664 0.451402 H\n0.251048 0.242384 0.627196 H\n0.748952 0.757616 0.372804 H\n0.281416 0.407320 0.050069 H\n0.718584 0.592680 0.949931 H\n0.728668 0.130107 0.375639 C\n0.271332 0.869893 0.624361 C\n0.045319 0.443025 0.701534 C\n0.954681 0.556975 0.298466 C\n0.370474 0.134156 0.195114 C\n0.629526 0.865844 0.804886 C\n0.088195 0.784689 0.529748 C\n0.911805 0.215311 0.470252 C\n0.264455 0.222817 0.150100 C\n0.735545 0.777183 0.849900 C\n0.034115 0.459209 0.209189 C\n0.965885 0.540791 0.790811 C\n",
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{
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"structure_string": "Hf2 Mg12 V2\n1.0\n4.940582 0.000000 0.000000\n0.000000 6.270556 0.000000\n0.000000 0.000000 11.043100\nHf Mg V\n2 12 2\ndirect\n0.500000 0.500000 0.181062 Hf\n0.500000 0.000000 0.681062 Hf\n0.000000 0.745722 0.081485 Mg\n0.000000 0.254278 0.081485 Mg\n0.000000 0.000000 0.332979 Mg\n0.500000 0.258390 0.420406 Mg\n0.500000 0.741610 0.420406 Mg\n0.500000 0.000000 0.164337 Mg\n0.000000 0.245722 0.581485 Mg\n0.000000 0.754278 0.581485 Mg\n0.000000 0.500000 0.832979 Mg\n0.500000 0.758390 0.920406 Mg\n0.500000 0.241610 0.920406 Mg\n0.500000 0.500000 0.664337 Mg\n0.000000 0.500000 0.317840 V\n0.000000 0.000000 0.817840 V\n",
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{
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{
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{
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"created_at": "2022-09-04T14:46:34.078127Z",
"structure_string": "Tm2 Ga2 O6\n1.0\n1.747239 -3.026307 0.000000\n1.747239 3.026307 0.000000\n0.000000 0.000000 11.703904\nTm Ga O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.086031 O\n0.000000 0.000000 0.250000 O\n0.333333 0.666667 0.413969 O\n0.000000 0.000000 0.750000 O\n0.666667 0.333333 0.913969 O\n0.666667 0.333333 0.586031 O\n",
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"volume": 123.77303604118883,
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"formula_full": "Tm2 Ga2 O6",
"formula_reduced": "TmGaO3",
"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "mp-558360",
"created_at": "2022-09-04T14:46:34.096437Z",
"structure_string": "Al2 As6 S10 Cl8\n1.0\n10.193346 0.000000 0.000000\n0.000000 6.627910 0.000000\n0.000000 2.941126 11.586246\nAl As S Cl\n2 6 10 8\ndirect\n0.750000 0.480860 0.719876 Al\n0.250000 0.519140 0.280124 Al\n0.082250 0.051790 0.669608 As\n0.582250 0.948210 0.330392 As\n0.917750 0.948210 0.330392 As\n0.750000 0.972994 0.051930 As\n0.250000 0.027006 0.948070 As\n0.417750 0.051790 0.669608 As\n0.429139 0.926852 0.862389 S\n0.750000 0.683873 0.325307 S\n0.750000 0.632622 0.167507 S\n0.570861 0.073148 0.137611 S\n0.250000 0.316127 0.674693 S\n0.250000 0.882529 0.604886 S\n0.250000 0.367378 0.832493 S\n0.750000 0.117471 0.395114 S\n0.070861 0.926852 0.862389 S\n0.929139 0.073148 0.137611 S\n0.250000 0.482970 0.106088 Cl\n0.750000 0.154658 0.721863 Cl\n0.750000 0.517030 0.893912 Cl\n0.250000 0.845342 0.278137 Cl\n0.924546 0.620505 0.627958 Cl\n0.575454 0.620505 0.627958 Cl\n0.075454 0.379495 0.372042 Cl\n0.424546 0.379495 0.372042 Cl\n",
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}
]
}