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{
"id": "mp-862982",
"created_at": "2022-09-04T14:46:09.769038Z",
"structure_string": "Ag4 Br6\n1.0\n6.727503 -3.512698 0.000000\n6.727503 3.512698 0.000000\n4.893382 0.000000 5.801134\nAg Br\n4 6\ndirect\n0.839669 0.839669 0.839669 Ag\n0.660331 0.660331 0.660331 Ag\n0.339669 0.339669 0.339669 Ag\n0.160331 0.160331 0.160331 Ag\n0.927816 0.250000 0.572184 Br\n0.250000 0.572184 0.927816 Br\n0.572184 0.927816 0.250000 Br\n0.427816 0.072184 0.750000 Br\n0.750000 0.427816 0.072184 Br\n0.072184 0.750000 0.427816 Br\n",
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"formula_full": "Ag4 Br6",
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{
"id": "mp-756139",
"created_at": "2022-09-04T14:39:49.244343Z",
"structure_string": "Ag4 Br4 O16\n1.0\n8.669935 0.000000 0.000000\n0.000000 5.844422 0.000000\n0.000000 5.470160 7.407385\nAg Br O\n4 4 16\ndirect\n0.533438 0.914488 0.335222 Ag\n0.033438 0.085512 0.164778 Ag\n0.966562 0.914488 0.835222 Ag\n0.466562 0.085512 0.664778 Ag\n0.686245 0.404217 0.840339 Br\n0.186245 0.595783 0.659661 Br\n0.813755 0.404217 0.340339 Br\n0.313755 0.595783 0.159661 Br\n0.776233 0.727632 0.282766 O\n0.621807 0.436305 0.657012 O\n0.849374 0.211316 0.905409 O\n0.055195 0.755881 0.497614 O\n0.555195 0.244119 0.002386 O\n0.349374 0.788684 0.594591 O\n0.121807 0.563695 0.842988 O\n0.723767 0.727632 0.782766 O\n0.276233 0.272368 0.217234 O\n0.878193 0.436305 0.157012 O\n0.650626 0.211316 0.405409 O\n0.444805 0.755881 0.997614 O\n0.944805 0.244119 0.502386 O\n0.150626 0.788684 0.094591 O\n0.378193 0.563695 0.342988 O\n0.223767 0.272368 0.717234 O\n",
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"formula_full": "Ag4 Br4 O16",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.113000Z",
"spacegroup": 14
},
{
"id": "mp-755991",
"created_at": "2022-09-04T14:42:24.515109Z",
"structure_string": "Ag4 Br4 O16\n1.0\n5.927829 0.000000 0.000000\n0.000000 7.394393 0.000000\n0.000000 0.000000 8.460767\nAg Br O\n4 4 16\ndirect\n0.250000 0.668495 0.690282 Ag\n0.250000 0.831505 0.190282 Ag\n0.750000 0.168495 0.809718 Ag\n0.750000 0.331505 0.309718 Ag\n0.250000 0.172748 0.525604 Br\n0.250000 0.327252 0.025604 Br\n0.750000 0.672748 0.974396 Br\n0.750000 0.827252 0.474396 Br\n0.487990 0.297248 0.553916 O\n0.487990 0.202752 0.053916 O\n0.250000 0.104397 0.338334 O\n0.250000 0.395603 0.838334 O\n0.250000 0.500509 0.149894 O\n0.250000 0.999491 0.649894 O\n0.012010 0.297248 0.553916 O\n0.012010 0.202752 0.053916 O\n0.987990 0.797248 0.946084 O\n0.987990 0.702752 0.446084 O\n0.750000 0.000509 0.350106 O\n0.750000 0.499491 0.850106 O\n0.750000 0.604397 0.161666 O\n0.750000 0.895603 0.661666 O\n0.512010 0.797248 0.946084 O\n0.512010 0.702752 0.446084 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Ag-Br-O",
"density": 4.509254968757519,
"density_atomic": 0.0647147548768077,
"volume": 370.8582385220632,
"volume_molar": 9.305668809939661,
"formula_full": "Ag4 Br4 O16",
"formula_reduced": "AgBrO4",
"formula_anonymous": "ABC4",
"energy": -100.92358125,
"energy_per_atom": -4.20514921875,
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"band_gap": 1.2702,
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"updated_at": "2021-11-28T01:35:49.018000Z",
"spacegroup": 62
},
{
"id": "mp-1195262",
"created_at": "2022-09-04T14:42:26.978525Z",
"structure_string": "Ag4 Bi4 I16 O48\n1.0\n2.844328 16.075969 0.000000\n-2.844328 16.075969 0.000000\n0.000000 0.137052 12.880753\nAg Bi I O\n4 4 16 48\ndirect\n0.573169 0.153015 0.283519 Ag\n0.153015 0.573169 0.783519 Ag\n0.701168 0.170619 0.870743 Ag\n0.170619 0.701168 0.370743 Ag\n0.764953 0.195236 0.164671 Bi\n0.195236 0.764953 0.664671 Bi\n0.956555 0.589402 0.165748 Bi\n0.589402 0.956555 0.665748 Bi\n0.317440 0.793891 0.257904 I\n0.793891 0.317440 0.757904 I\n0.910374 0.279177 0.026410 I\n0.279177 0.910374 0.526410 I\n0.299191 0.697216 0.956586 I\n0.697216 0.299191 0.456586 I\n0.149345 0.637897 0.124697 I\n0.637897 0.149345 0.624697 I\n0.635215 0.035434 0.963052 I\n0.035434 0.635215 0.463052 I\n0.428655 0.962809 0.067605 I\n0.962809 0.428655 0.567605 I\n0.834223 0.479272 0.298134 I\n0.479272 0.834223 0.798134 I\n0.453254 0.055656 0.371242 I\n0.055656 0.453254 0.871242 I\n0.075602 0.945982 0.288158 O\n0.945982 0.075602 0.788158 O\n0.503438 0.600096 0.373123 O\n0.600096 0.503438 0.873123 O\n0.483652 0.576040 0.162033 O\n0.576040 0.483652 0.662033 O\n0.988092 0.106147 0.087351 O\n0.106147 0.988092 0.587351 O\n0.109276 0.154534 0.106001 O\n0.154534 0.109276 0.606001 O\n0.084898 0.106247 0.907055 O\n0.106247 0.084898 0.407055 O\n0.066307 0.859690 0.031924 O\n0.859690 0.066307 0.531924 O\n0.564184 0.390390 0.001091 O\n0.390390 0.564184 0.501091 O\n0.292535 0.640285 0.839701 O\n0.640285 0.292535 0.339701 O\n0.940362 0.891680 0.210795 O\n0.891680 0.940362 0.710795 O\n0.424273 0.419538 0.184687 O\n0.419538 0.424273 0.684687 O\n0.173216 0.518031 0.200433 O\n0.518031 0.173216 0.700433 O\n0.731241 0.930840 0.099615 O\n0.930840 0.731241 0.599615 O\n0.423272 0.319341 0.972480 O\n0.319341 0.423272 0.472480 O\n0.884858 0.864688 0.917143 O\n0.864688 0.884858 0.417143 O\n0.676228 0.803565 0.039709 O\n0.803565 0.676228 0.539709 O\n0.259603 0.141587 0.947542 O\n0.141587 0.259603 0.447542 O\n0.259661 0.183469 0.160540 O\n0.183469 0.259661 0.660540 O\n0.756146 0.654316 0.242053 O\n0.654316 0.756146 0.742053 O\n0.635795 0.605411 0.215498 O\n0.605411 0.635795 0.715498 O\n0.659127 0.648885 0.417325 O\n0.648885 0.659127 0.917325 O\n0.697877 0.881778 0.300817 O\n0.881778 0.697877 0.800817 O\n0.207549 0.345576 0.316419 O\n0.345576 0.207549 0.816419 O\n0.462695 0.109066 0.489307 O\n0.109066 0.462695 0.989307 O\n",
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"elements": [
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],
"chemical_system": "Ag-Bi-I-O",
"density": 5.73153553563091,
"density_atomic": 0.06112296480896988,
"volume": 1177.9533310438158,
"volume_molar": 9.852501067023246,
"formula_full": "Ag4 Bi4 I16 O48",
"formula_reduced": "AgBi(IO3)4",
"formula_anonymous": "ABC4D12",
"energy": -355.44695556,
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},
{
"id": "mp-557494",
"created_at": "2022-09-04T14:48:27.750333Z",
"structure_string": "Ag4 B4 Te16 C8 O24 F80\n1.0\n10.574891 0.000000 0.000000\n0.200038 13.470200 0.000000\n3.943959 0.611021 16.487255\nAg B Te C O F\n4 4 16 8 24 80\ndirect\n0.000000 0.000000 0.500000 Ag\n0.788373 0.739221 0.941481 Ag\n0.500000 0.500000 0.500000 Ag\n0.211627 0.260779 0.058519 Ag\n0.051892 0.499181 0.749365 B\n0.427131 0.969815 0.260538 B\n0.572869 0.030185 0.739462 B\n0.948108 0.500819 0.250635 B\n0.207415 0.552434 0.137448 Te\n0.451651 0.173986 0.323441 Te\n0.792585 0.447566 0.862552 Te\n0.280669 0.482859 0.829006 Te\n0.114946 0.373378 0.599340 Te\n0.719331 0.517141 0.170994 Te\n0.634270 0.178479 0.595392 Te\n0.885054 0.626622 0.400660 Te\n0.309932 0.071049 0.850946 Te\n0.365730 0.821521 0.404608 Te\n0.548349 0.826014 0.676559 Te\n0.690068 0.928951 0.149054 Te\n0.789641 0.053292 0.829442 Te\n0.025248 0.713145 0.689951 Te\n0.974752 0.286855 0.310049 Te\n0.210359 0.946708 0.170558 Te\n0.416505 0.497785 0.399613 C\n0.589460 0.735719 0.940262 C\n0.111523 0.037874 0.581037 C\n0.888477 0.962126 0.418963 C\n0.583495 0.502215 0.600387 C\n0.410540 0.264281 0.059738 C\n0.018921 0.230168 0.054114 C\n0.981079 0.769832 0.945886 C\n0.369468 0.498846 0.345883 O\n0.482859 0.738494 0.938261 O\n0.358906 0.941067 0.344861 O\n0.437591 0.068061 0.753089 O\n0.078675 0.545832 0.234799 O\n0.117114 0.483432 0.663730 O\n0.916363 0.209124 0.051662 O\n0.172298 0.055849 0.625577 O\n0.629414 0.074496 0.801816 O\n0.880423 0.549268 0.192026 O\n0.630532 0.501154 0.654117 O\n0.119577 0.450732 0.807974 O\n0.370586 0.925504 0.198184 O\n0.827702 0.944151 0.374423 O\n0.416524 0.079300 0.252375 O\n0.049474 0.608031 0.761639 O\n0.921325 0.454168 0.765201 O\n0.562409 0.931939 0.246911 O\n0.517141 0.261506 0.061739 O\n0.583476 0.920700 0.747625 O\n0.083637 0.790876 0.948338 O\n0.641094 0.058933 0.655139 O\n0.882886 0.516568 0.336270 O\n0.950526 0.391969 0.238361 O\n0.209384 0.587691 0.895739 F\n0.343461 0.558687 0.043714 F\n0.880764 0.529158 0.920928 F\n0.873859 0.754455 0.765086 F\n0.216500 0.967852 0.820296 F\n0.881593 0.201854 0.259665 F\n0.388374 0.792755 0.746464 F\n0.309114 0.630532 0.186888 F\n0.392291 0.978721 0.908957 F\n0.126141 0.245545 0.234914 F\n0.334154 0.571973 0.739191 F\n0.734807 0.931043 0.885711 F\n0.811584 0.201556 0.589803 F\n0.611626 0.207245 0.253536 F\n0.711065 0.564257 0.832693 F\n0.656539 0.441313 0.956286 F\n0.188416 0.798444 0.410197 F\n0.372598 0.272470 0.269555 F\n0.843541 0.542275 0.493952 F\n0.665846 0.428027 0.260809 F\n0.790616 0.412309 0.104261 F\n0.288935 0.435743 0.167307 F\n0.175400 0.077906 0.946121 F\n0.131962 0.016193 0.264316 F\n0.539075 0.836180 0.411235 F\n0.054978 0.967294 0.136481 F\n0.878426 0.733412 0.469785 F\n0.783500 0.032148 0.179704 F\n0.061935 0.614167 0.399886 F\n0.156459 0.457725 0.506048 F\n0.265193 0.068957 0.114289 F\n0.536878 0.086253 0.383080 F\n0.481656 0.274651 0.391103 F\n0.518344 0.725349 0.608897 F\n0.922609 0.640746 0.636040 F\n0.273328 0.878776 0.074974 F\n0.823561 0.312674 0.389426 F\n0.860719 0.171300 0.776331 F\n0.000537 0.176165 0.376792 F\n0.244271 0.392466 0.919355 F\n0.945022 0.032706 0.863519 F\n0.755729 0.607534 0.080645 F\n0.121574 0.266588 0.530215 F\n0.690886 0.369468 0.813112 F\n0.938065 0.385833 0.600114 F\n0.365320 0.703226 0.468238 F\n0.296418 0.355194 0.587045 F\n0.586083 0.258954 0.685621 F\n0.463122 0.913747 0.616920 F\n0.413917 0.741046 0.314379 F\n0.460925 0.163820 0.588765 F\n0.707473 0.847586 0.600544 F\n0.627402 0.727530 0.730445 F\n0.136679 0.665751 0.095504 F\n0.613345 0.823948 0.106072 F\n0.118407 0.798146 0.740335 F\n0.310068 0.889857 0.501392 F\n0.999463 0.823835 0.623208 F\n0.083121 0.278699 0.685654 F\n0.689932 0.110143 0.498608 F\n0.863321 0.334249 0.904496 F\n0.367877 0.380492 0.765454 F\n0.438166 0.508839 0.856973 F\n0.784993 0.835574 0.196764 F\n0.386655 0.176052 0.893928 F\n0.119236 0.470842 0.079072 F\n0.139281 0.828700 0.223669 F\n0.176439 0.687326 0.610574 F\n0.607709 0.021279 0.091043 F\n0.561834 0.491161 0.143027 F\n0.215007 0.164426 0.803236 F\n0.824600 0.922094 0.053879 F\n0.726672 0.121224 0.925026 F\n0.703582 0.644806 0.412955 F\n0.077391 0.359254 0.363960 F\n0.868038 0.983807 0.735684 F\n0.632123 0.619508 0.234546 F\n0.916879 0.721301 0.314346 F\n0.634680 0.296774 0.531762 F\n0.292527 0.152414 0.399456 F\n",
"nsites": 136,
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"elements": [
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"B",
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"C",
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"F"
],
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"formula_full": "Ag4 B4 Te16 C8 O24 F80",
"formula_reduced": "AgBTe4C2(O3F10)2",
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"energy": -718.56846328,
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"updated_at": "2021-11-28T01:39:16.873000Z",
"spacegroup": 2
},
{
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"structure_string": "Ag4 B44 H24 C4 Br24\n1.0\n11.366295 0.000000 0.000000\n0.000000 12.049970 0.000000\n0.000000 0.000000 13.168283\nAg B H C Br\n4 44 24 4 24\ndirect\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.171727 0.919256 0.497002 B\n0.328273 0.419256 0.002998 B\n0.671727 0.080744 0.502998 B\n0.828273 0.580744 0.997002 B\n0.828273 0.080744 0.502998 B\n0.671727 0.580744 0.997002 B\n0.328273 0.919256 0.497002 B\n0.171727 0.419256 0.002998 B\n0.123380 0.857726 0.613043 B\n0.376620 0.357726 0.886957 B\n0.623380 0.142274 0.386957 B\n0.876620 0.642274 0.113043 B\n0.876620 0.142274 0.386957 B\n0.623380 0.642274 0.113043 B\n0.376620 0.857726 0.613043 B\n0.123380 0.357726 0.886957 B\n0.250000 0.819625 0.684976 B\n0.250000 0.319625 0.815024 B\n0.750000 0.180375 0.315024 B\n0.750000 0.680375 0.184976 B\n0.122393 0.779609 0.498785 B\n0.377607 0.279609 0.001215 B\n0.622393 0.220391 0.501215 B\n0.877607 0.720391 0.998785 B\n0.877607 0.220391 0.501215 B\n0.622393 0.720391 0.998785 B\n0.377607 0.779609 0.498785 B\n0.122393 0.279609 0.001215 B\n0.171340 0.717661 0.615173 B\n0.328660 0.217661 0.884827 B\n0.671340 0.282339 0.384827 B\n0.828660 0.782339 0.115173 B\n0.828660 0.282339 0.384827 B\n0.671340 0.782339 0.115173 B\n0.328660 0.717661 0.615173 B\n0.171340 0.217661 0.884827 B\n0.250000 0.817764 0.425215 B\n0.250000 0.317764 0.074785 B\n0.750000 0.182236 0.574785 B\n0.750000 0.682236 0.925215 B\n0.250000 0.692907 0.499397 B\n0.250000 0.192907 0.000603 B\n0.750000 0.307093 0.500603 B\n0.750000 0.807093 0.999397 B\n0.250000 0.012627 0.643151 H\n0.250000 0.512627 0.856849 H\n0.750000 0.987373 0.356849 H\n0.750000 0.487373 0.143151 H\n0.120660 0.997092 0.463857 H\n0.379340 0.497092 0.036143 H\n0.620660 0.002908 0.536143 H\n0.879340 0.502908 0.963857 H\n0.879340 0.002908 0.536143 H\n0.620660 0.502908 0.963857 H\n0.379340 0.997092 0.463857 H\n0.120660 0.497092 0.036143 H\n0.039438 0.893804 0.655142 H\n0.460562 0.393804 0.844858 H\n0.539438 0.106196 0.344858 H\n0.960562 0.606196 0.155142 H\n0.960562 0.106196 0.344858 H\n0.539438 0.606196 0.155142 H\n0.460562 0.893804 0.655142 H\n0.039438 0.393804 0.844858 H\n0.250000 0.831773 0.774453 H\n0.250000 0.331773 0.725547 H\n0.750000 0.168227 0.225547 H\n0.750000 0.668227 0.274453 H\n0.250000 0.931976 0.606678 C\n0.250000 0.431976 0.893322 C\n0.750000 0.068024 0.393322 C\n0.750000 0.568024 0.106678 C\n0.973247 0.731111 0.435870 Br\n0.526753 0.231111 0.064130 Br\n0.473247 0.268889 0.564130 Br\n0.026753 0.768889 0.935870 Br\n0.026753 0.268889 0.564130 Br\n0.473247 0.768889 0.935870 Br\n0.526753 0.731111 0.435870 Br\n0.973247 0.231111 0.064130 Br\n0.079479 0.599230 0.682184 Br\n0.420521 0.099230 0.817816 Br\n0.579479 0.400770 0.317816 Br\n0.920521 0.900770 0.182184 Br\n0.920521 0.400770 0.317816 Br\n0.579479 0.900770 0.182184 Br\n0.420521 0.599230 0.682184 Br\n0.079479 0.099230 0.817816 Br\n0.250000 0.814501 0.276634 Br\n0.250000 0.314501 0.223366 Br\n0.750000 0.185499 0.723366 Br\n0.750000 0.685499 0.776634 Br\n0.250000 0.546094 0.433498 Br\n0.250000 0.046094 0.066502 Br\n0.750000 0.453906 0.566502 Br\n0.750000 0.953906 0.933498 Br\n",
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},
{
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"updated_at": "2021-11-28T01:36:37.918000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:45:04.351415Z",
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"elements": [
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"updated_at": "2021-11-28T01:36:51.159000Z",
"spacegroup": 14
},
{
"id": "mp-1194753",
"created_at": "2022-09-04T14:39:05.985027Z",
"structure_string": "Ag4 B12 O20\n1.0\n3.936234 0.000000 0.000000\n0.000000 8.396854 0.000000\n0.000000 0.000000 10.392312\nAg B O\n4 12 20\ndirect\n0.741746 0.408025 0.579547 Ag\n0.241746 0.591975 0.420453 Ag\n0.241746 0.908025 0.920453 Ag\n0.741746 0.091975 0.079547 Ag\n0.091498 0.247198 0.337565 B\n0.591498 0.752802 0.662435 B\n0.591498 0.747198 0.162435 B\n0.091498 0.252802 0.837565 B\n0.279711 0.960912 0.312700 B\n0.779711 0.039088 0.687300 B\n0.779711 0.460912 0.187300 B\n0.279711 0.539088 0.812700 B\n0.822148 0.899037 0.471059 B\n0.322148 0.100963 0.528941 B\n0.322148 0.399037 0.028941 B\n0.822148 0.600963 0.971059 B\n0.186932 0.245159 0.466521 O\n0.686932 0.754841 0.533479 O\n0.686932 0.745159 0.033479 O\n0.186932 0.254841 0.966521 O\n0.957552 0.390150 0.296206 O\n0.457552 0.609850 0.703794 O\n0.457552 0.890150 0.203794 O\n0.957552 0.109850 0.796206 O\n0.131803 0.112791 0.264848 O\n0.631803 0.887209 0.735152 O\n0.631803 0.612791 0.235152 O\n0.131803 0.387209 0.764848 O\n0.028158 0.855321 0.365435 O\n0.528158 0.144679 0.634565 O\n0.528158 0.355321 0.134565 O\n0.028158 0.644679 0.865435 O\n0.521151 0.007026 0.427422 O\n0.021151 0.992974 0.572578 O\n0.021151 0.507026 0.072578 O\n0.521151 0.492974 0.927422 O\n",
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}
]
}