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{
"id": "mp-27849",
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"structure_string": "Ti2 Br2 N2\n1.0\n3.377704 0.000000 0.000000\n0.000000 3.961391 0.000000\n0.000000 0.000000 8.932372\nTi Br N\n2 2 2\ndirect\n0.000000 0.500000 0.916375 Ti\n0.500000 0.000000 0.083625 Ti\n0.500000 0.500000 0.692297 Br\n0.000000 0.000000 0.307703 Br\n0.000000 0.000000 0.960896 N\n0.500000 0.500000 0.039104 N\n",
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{
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"structure_string": "Mn4 H24 O12 F12\n1.0\n9.600129 0.000000 0.000000\n0.000000 6.529244 0.000000\n0.000000 1.666544 8.419039\nMn H O F\n4 24 12 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.253264 0.766124 0.043288 H\n0.753264 0.233876 0.456712 H\n0.746736 0.233876 0.956712 H\n0.246736 0.766124 0.543288 H\n0.317918 0.763564 0.215393 H\n0.817918 0.236436 0.284607 H\n0.682082 0.236436 0.784607 H\n0.182082 0.763564 0.715393 H\n0.400119 0.128170 0.640365 H\n0.900119 0.871830 0.859635 H\n0.599881 0.871830 0.359635 H\n0.099881 0.128170 0.140365 H\n0.277208 0.246142 0.525843 H\n0.777208 0.753858 0.974157 H\n0.722792 0.753858 0.474157 H\n0.222792 0.246142 0.025843 H\n0.466441 0.705300 0.758411 H\n0.966441 0.294700 0.741589 H\n0.533559 0.294700 0.241589 H\n0.033559 0.705300 0.258411 H\n0.436150 0.460009 0.825499 H\n0.936150 0.539991 0.674501 H\n0.563850 0.539991 0.174501 H\n0.063850 0.460009 0.325499 H\n0.313236 0.843500 0.105292 O\n0.813236 0.156500 0.394708 O\n0.686764 0.156500 0.894708 O\n0.186764 0.843500 0.605292 O\n0.378946 0.239928 0.545802 O\n0.878946 0.760072 0.954198 O\n0.621054 0.760072 0.454198 O\n0.121054 0.239928 0.045802 O\n0.450911 0.568483 0.728673 O\n0.950911 0.431517 0.771327 O\n0.549089 0.431517 0.271327 O\n0.049089 0.568483 0.228673 O\n0.451182 0.957714 0.794129 F\n0.951182 0.042286 0.705871 F\n0.548818 0.042286 0.205871 F\n0.048818 0.957714 0.294129 F\n0.603423 0.744126 0.033326 F\n0.103423 0.255874 0.466674 F\n0.396577 0.255874 0.966674 F\n0.896577 0.744126 0.533326 F\n0.347719 0.658815 0.413365 F\n0.847719 0.341185 0.086635 F\n0.652281 0.341185 0.586635 F\n0.152281 0.658815 0.913365 F\n",
"nsites": 52,
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"elements": [
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"formula_full": "Mn4 H24 O12 F12",
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"energy": -291.24820296,
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"spacegroup": 14
},
{
"id": "mp-24544",
"created_at": "2022-09-04T14:41:11.745739Z",
"structure_string": "Ni4 H16 Se4 O20\n1.0\n8.835625 0.000000 0.000000\n0.000000 6.502227 0.000000\n0.000000 5.237405 7.536152\nNi H Se O\n4 16 4 20\ndirect\n0.637950 0.332637 0.018225 Ni\n0.137950 0.667363 0.481775 Ni\n0.362050 0.667363 0.981775 Ni\n0.862050 0.332637 0.518225 Ni\n0.634744 0.425851 0.641699 H\n0.134744 0.574149 0.858301 H\n0.365256 0.574149 0.358301 H\n0.865256 0.425851 0.141699 H\n0.577307 0.197374 0.631284 H\n0.077307 0.802626 0.868716 H\n0.422693 0.802626 0.368716 H\n0.922693 0.197374 0.131284 H\n0.146668 0.929081 0.127813 H\n0.646668 0.070919 0.372187 H\n0.017093 0.197268 0.793684 H\n0.517093 0.802732 0.706316 H\n0.982907 0.802732 0.206316 H\n0.482907 0.197268 0.293684 H\n0.853332 0.070919 0.872187 H\n0.353332 0.929081 0.627813 H\n0.155031 0.260940 0.337559 Se\n0.655031 0.739060 0.162441 Se\n0.844969 0.739060 0.662441 Se\n0.344969 0.260940 0.837559 Se\n0.204099 0.956565 0.502647 O\n0.908470 0.638032 0.533260 O\n0.795901 0.043435 0.497353 O\n0.295901 0.956565 0.002647 O\n0.563125 0.092765 0.289538 O\n0.063125 0.907235 0.210462 O\n0.408470 0.361968 0.966740 O\n0.936875 0.092765 0.789538 O\n0.858114 0.347310 0.074855 O\n0.358114 0.652690 0.425145 O\n0.141886 0.652690 0.925145 O\n0.641886 0.347310 0.574855 O\n0.091530 0.361968 0.466740 O\n0.591530 0.638032 0.033260 O\n0.169214 0.408024 0.766042 O\n0.669214 0.591976 0.733958 O\n0.830786 0.591976 0.233958 O\n0.330786 0.408024 0.266042 O\n0.704099 0.043435 0.997353 O\n0.436875 0.907235 0.710462 O\n",
"nsites": 44,
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"elements": [
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"Se",
"O"
],
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"density": 3.4008758752082975,
"density_atomic": 0.1016257174612392,
"volume": 432.96127298468446,
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"formula_full": "Ni4 H16 Se4 O20",
"formula_reduced": "NiH4SeO5",
"formula_anonymous": "ABC4D5",
"energy": -246.70975979,
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"spacegroup": 14
},
{
"id": "mp-559685",
"created_at": "2022-09-04T14:40:07.126152Z",
"structure_string": "V8 Cd16 Te12 O60\n1.0\n5.479855 0.000000 0.000000\n0.000000 16.378369 0.000000\n0.000000 0.000000 16.686797\nV Cd Te O\n8 16 12 60\ndirect\n0.214749 0.916942 0.431019 V\n0.691718 0.750886 0.061279 V\n0.808282 0.249114 0.561279 V\n0.191718 0.749114 0.938721 V\n0.308282 0.250886 0.438721 V\n0.714749 0.583058 0.568981 V\n0.785251 0.416942 0.068981 V\n0.285251 0.083058 0.931019 V\n0.752744 0.413286 0.762700 Cd\n0.738924 0.912878 0.584570 Cd\n0.825514 0.085444 0.729848 Cd\n0.674486 0.914556 0.229848 Cd\n0.684536 0.746152 0.734833 Cd\n0.325514 0.414556 0.270152 Cd\n0.315464 0.246152 0.765167 Cd\n0.261076 0.412878 0.915430 Cd\n0.815464 0.253848 0.234833 Cd\n0.252744 0.086714 0.237300 Cd\n0.238924 0.587122 0.415430 Cd\n0.747256 0.586714 0.262700 Cd\n0.174486 0.585444 0.770152 Cd\n0.247256 0.913286 0.737300 Cd\n0.761076 0.087122 0.084570 Cd\n0.184536 0.753848 0.265167 Cd\n0.270817 0.425458 0.618961 Te\n0.202851 0.927381 0.106070 Te\n0.796601 0.249775 0.887737 Te\n0.797149 0.427381 0.393930 Te\n0.770817 0.074542 0.381039 Te\n0.702851 0.572619 0.893930 Te\n0.296601 0.250225 0.112263 Te\n0.229183 0.574542 0.118961 Te\n0.703399 0.750225 0.387737 Te\n0.729183 0.925458 0.881039 Te\n0.297149 0.072619 0.606070 Te\n0.203399 0.749775 0.612263 Te\n0.313732 0.854363 0.186810 O\n0.539861 0.505794 0.626529 O\n0.435590 0.177873 0.380887 O\n0.438787 0.522114 0.192414 O\n0.854693 0.655088 0.628459 O\n0.534467 0.325265 0.866372 O\n0.509637 0.180935 0.174935 O\n0.940391 0.143890 0.309973 O\n0.645307 0.344912 0.128459 O\n0.935590 0.322127 0.619113 O\n0.034467 0.174735 0.133628 O\n0.440391 0.356110 0.690027 O\n0.490363 0.680935 0.325065 O\n0.806872 0.829248 0.114424 O\n0.487372 0.507760 0.828886 O\n0.009637 0.319065 0.825065 O\n0.354693 0.844912 0.371541 O\n0.948333 0.709306 0.003112 O\n0.529965 0.498045 0.370103 O\n0.686268 0.354363 0.313190 O\n0.994623 0.366278 0.009545 O\n0.938787 0.977886 0.807586 O\n0.448333 0.790694 0.996888 O\n0.965533 0.674735 0.366372 O\n0.061213 0.477886 0.692414 O\n0.505377 0.633722 0.509545 O\n0.064155 0.038502 0.991376 O\n0.470035 0.998045 0.129897 O\n0.005377 0.866278 0.490455 O\n0.813732 0.645637 0.813190 O\n0.327775 0.684495 0.697158 O\n0.935845 0.538502 0.508624 O\n0.145307 0.155088 0.871541 O\n0.435845 0.961498 0.491376 O\n0.029965 0.001955 0.629897 O\n0.460139 0.005794 0.873471 O\n0.193128 0.329248 0.385576 O\n0.039861 0.994206 0.373471 O\n0.672225 0.184495 0.802842 O\n0.059609 0.643890 0.190027 O\n0.551667 0.290694 0.503112 O\n0.970035 0.501955 0.870103 O\n0.960139 0.494206 0.126529 O\n0.827775 0.815505 0.302842 O\n0.051667 0.209306 0.496888 O\n0.564410 0.677873 0.119113 O\n0.987372 0.992240 0.171114 O\n0.561213 0.022114 0.307586 O\n0.012628 0.492240 0.328886 O\n0.494623 0.133722 0.990455 O\n0.990363 0.819065 0.674935 O\n0.172225 0.315505 0.197158 O\n0.693128 0.170752 0.614424 O\n0.064410 0.822127 0.880887 O\n0.186268 0.145637 0.686810 O\n0.512628 0.007760 0.671114 O\n0.564155 0.461498 0.008624 O\n0.465533 0.825265 0.633628 O\n0.559609 0.856110 0.809973 O\n0.306872 0.670752 0.885576 O\n",
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"formula_full": "V8 Cd16 Te12 O60",
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{
"id": "mp-1196014",
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"structure_string": "Ba4 Al8 O24\n1.0\n5.538755 0.000000 0.000000\n0.000000 9.830755 0.000000\n0.000000 0.000000 10.983322\nBa Al O\n4 8 24\ndirect\n0.621909 0.958294 0.333433 Ba\n0.378091 0.041706 0.833433 Ba\n0.878091 0.458294 0.833433 Ba\n0.121909 0.541706 0.333433 Ba\n0.610719 0.657215 0.150517 Al\n0.389281 0.342785 0.650517 Al\n0.889281 0.157215 0.650517 Al\n0.110719 0.842785 0.150517 Al\n0.675954 0.329319 0.184755 Al\n0.324046 0.670681 0.684755 Al\n0.824046 0.829319 0.684755 Al\n0.175954 0.170681 0.184755 Al\n0.610344 0.497422 0.224455 O\n0.389656 0.502578 0.724455 O\n0.889656 0.997422 0.724455 O\n0.110344 0.002578 0.224455 O\n0.619925 0.601834 0.995717 O\n0.380075 0.398166 0.495717 O\n0.880075 0.101834 0.495717 O\n0.119925 0.898166 0.995717 O\n0.356113 0.746312 0.200914 O\n0.643887 0.253688 0.700914 O\n0.143887 0.246312 0.700914 O\n0.856113 0.753688 0.200914 O\n0.591188 0.112667 0.081231 O\n0.408812 0.887333 0.581231 O\n0.908812 0.612667 0.581231 O\n0.091188 0.387333 0.081231 O\n0.461868 0.214840 0.249785 O\n0.538132 0.785160 0.749785 O\n0.038132 0.714840 0.749785 O\n0.961868 0.285160 0.249785 O\n0.796084 0.811104 0.521192 O\n0.203916 0.188896 0.021192 O\n0.703916 0.311104 0.021192 O\n0.296084 0.688896 0.521192 O\n",
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"formula_full": "Ba4 Al8 O24",
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{
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"structure_string": "Ba1 Y1 Fe2 O5\n1.0\n3.983254 0.000000 0.000000\n0.000000 3.983793 0.000000\n0.000000 0.000000 7.611132\nBa Y Fe O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Y\n0.499999 0.500001 0.268205 Fe\n0.499999 0.500001 0.731795 Fe\n0.499999 0.000000 0.313553 O\n0.499999 0.000000 0.686447 O\n0.000000 0.500001 0.313649 O\n0.000000 0.500001 0.686351 O\n0.499999 0.500001 0.000000 O\n",
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{
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"structure_string": "Sm1 Ni1 C2\n1.0\n2.267977 -3.037637 0.000000\n2.267977 3.037637 0.000000\n0.000000 0.000000 3.748685\nSm Ni C\n1 1 2\ndirect\n0.999966 0.000034 0.000000 Sm\n0.612703 0.387297 0.500000 Ni\n0.452123 0.849792 0.500000 C\n0.150208 0.547877 0.500000 C\n",
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{
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{
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{
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}