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{
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"structure_string": "Cd9 I18\n1.0\n4.286236 -0.000000 0.000000\n-2.143118 3.711990 -0.000000\n0.000000 0.000000 61.901096\nCd I\n9 18\ndirect\n0.000000 0.000000 0.805548 Cd\n0.666667 0.333333 0.472217 Cd\n0.666667 0.333333 0.694452 Cd\n0.000000 0.000000 0.361074 Cd\n0.666667 0.333333 0.250006 Cd\n0.666667 0.333333 0.027775 Cd\n0.000000 0.000000 0.583331 Cd\n0.000000 0.000000 0.916617 Cd\n0.000000 0.000000 0.138882 Cd\n0.666667 0.333333 0.888620 I\n0.333333 0.666667 0.389104 I\n0.666667 0.333333 0.777545 I\n0.333333 0.666667 0.166912 I\n0.000000 0.000000 0.999777 I\n0.666667 0.333333 0.110888 I\n0.333333 0.666667 0.944650 I\n0.333333 0.666667 0.611362 I\n0.000000 0.000000 0.444218 I\n0.000000 0.000000 0.666455 I\n0.333333 0.666667 0.278035 I\n0.333333 0.666667 0.833568 I\n0.666667 0.333333 0.555335 I\n0.333333 0.666667 0.722481 I\n0.666667 0.333333 0.333081 I\n0.000000 0.000000 0.222009 I\n0.333333 0.666667 0.055807 I\n0.333333 0.666667 0.500250 I\n",
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{
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"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n4.529391 -7.845135 -0.000000\n4.529391 7.845135 0.000000\n0.000000 -0.000000 4.955161\nNa Mn Cr F\n3 3 3 18\ndirect\n0.368027 -0.000000 0.000000 Na\n0.631973 0.631973 0.000000 Na\n-0.000000 0.368027 0.000000 Na\n0.699984 -0.000000 0.500000 Mn\n-0.000000 0.699984 0.500000 Mn\n0.300016 0.300016 0.500000 Mn\n0.333333 0.666667 0.497475 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.502525 Cr\n0.798120 0.897334 0.224675 F\n0.130146 0.591313 0.283761 F\n0.201879 0.099213 0.775325 F\n0.897334 0.798120 0.775325 F\n0.900787 0.102666 0.775325 F\n0.102666 0.900787 0.224675 F\n0.099213 0.201879 0.224675 F\n0.538833 0.408687 0.716239 F\n0.766993 0.541013 0.290192 F\n0.869854 0.461166 0.716239 F\n0.458987 0.225979 0.290192 F\n0.461166 0.869854 0.283761 F\n0.774021 0.233007 0.290192 F\n0.233007 0.774021 0.709808 F\n0.225979 0.458987 0.709808 F\n0.541013 0.766993 0.709808 F\n0.591313 0.130146 0.716239 F\n0.408687 0.538833 0.283761 F\n",
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{
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"created_at": "2022-09-04T14:38:28.642363Z",
"updated_at": "2022-09-04T14:38:28.642388Z",
"structure_string": "Ba2 Ru7 O18\n1.0\n6.793776 0.004341 -0.007076\n-3.103582 6.463235 -0.000196\n-0.618135 -0.788338 7.507029\nBa Ru O\n2 7 18\ndirect\n0.317766 0.685540 0.623920 Ba\n0.682235 0.314458 0.376079 Ba\n0.825576 0.619230 0.800746 Ru\n0.000000 -0.000000 0.500000 Ru\n0.613752 0.724931 0.115493 Ru\n0.174425 0.380768 0.199253 Ru\n0.800611 0.125306 0.815383 Ru\n0.386249 0.275068 0.884506 Ru\n0.199390 0.874693 0.184616 Ru\n0.081624 0.269715 0.419088 O\n0.508786 0.089276 0.834436 O\n0.084774 0.767045 0.949831 O\n0.904943 0.869272 0.249378 O\n0.093833 0.599776 0.269437 O\n0.724579 0.000128 0.570249 O\n0.095058 0.130727 0.750621 O\n0.677313 0.487700 0.015111 O\n0.491215 0.910723 0.165563 O\n0.714941 0.832341 0.885318 O\n0.906168 0.400223 0.730562 O\n0.275422 0.999870 0.429750 O\n0.474573 0.558114 0.306295 O\n0.322688 0.512298 0.984888 O\n0.285060 0.167657 0.114681 O\n0.918377 0.730284 0.580911 O\n0.915227 0.232954 0.050168 O\n0.525428 0.441885 0.693704 O\n",
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{
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"structure_string": "Sr6 Y2 Al4 O15\n1.0\n0.000000 -5.756646 0.000000\n-8.821481 2.878323 0.119683\n0.001004 0.000000 -7.746918\nSr Y Al O\n6 2 4 15\ndirect\n0.687218 0.348235 0.504723 Sr\n0.338983 0.651765 0.495278 Sr\n0.691670 0.319767 0.968607 Sr\n0.371904 0.680235 0.031394 Sr\n0.962610 0.000000 0.000000 Sr\n0.901920 0.000000 0.500000 Sr\n0.851471 0.686863 0.753528 Y\n0.164608 0.313137 0.246472 Y\n0.454189 0.974682 0.772747 Al\n0.479507 0.025319 0.227254 Al\n0.829651 0.619840 0.243707 Al\n0.209811 0.380161 0.756294 Al\n0.221940 0.084065 0.271456 O\n0.851207 0.682168 0.463608 O\n0.654514 0.142805 0.692146 O\n0.511709 0.857196 0.307855 O\n0.137875 0.915935 0.728544 O\n0.580755 0.822350 0.739741 O\n0.137968 0.273895 0.949587 O\n0.055758 0.520785 0.772759 O\n0.534974 0.479215 0.227241 O\n0.527694 0.480860 0.767745 O\n0.046834 0.519140 0.232254 O\n0.169038 0.317832 0.536393 O\n0.864075 0.726106 0.050414 O\n0.758405 0.177650 0.260259 O\n0.474528 0.000000 0.000000 O\n",
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{
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"structure_string": "Li3 Co8 O4 F12\n1.0\n5.665763 0.027331 1.847424\n2.611400 5.028142 1.847424\n0.005770 0.003524 10.319021\nLi Co O F\n3 8 4 12\ndirect\n0.994694 0.994694 0.001649 Li\n0.828396 0.828394 0.554734 Li\n0.181885 0.181884 0.448640 Li\n0.022564 0.466093 0.006191 Co\n0.466093 0.022564 0.006191 Co\n0.274934 0.739657 0.739935 Co\n0.256140 0.256139 0.728394 Co\n0.739658 0.274933 0.739935 Co\n0.275334 0.745873 0.241411 Co\n0.745873 0.275334 0.241411 Co\n0.731329 0.731328 0.266597 Co\n0.647393 0.647393 0.121326 O\n0.111539 0.111539 0.130118 O\n0.368604 0.368602 0.859908 O\n0.111941 0.111940 0.653206 O\n0.106667 0.640040 0.128433 F\n0.354256 0.889623 0.879457 F\n0.889624 0.354255 0.879457 F\n0.875235 0.875233 0.890109 F\n0.132103 0.631180 0.626790 F\n0.638663 0.638661 0.620577 F\n0.631181 0.132102 0.626790 F\n0.378564 0.378563 0.360422 F\n0.362951 0.869684 0.375459 F\n0.875985 0.875984 0.359222 F\n0.869685 0.362950 0.375459 F\n0.640040 0.106666 0.128433 F\n",
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{
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"structure_string": "Ba6 Ho2 Al2 Rh2 O15\n1.0\n5.897354 -0.007806 0.000000\n-2.937903 5.113470 0.000000\n-0.000000 -0.000000 14.793368\nBa Ho Al Rh O\n6 2 2 2 15\ndirect\n0.329753 0.670247 0.187482 Ba\n0.329753 0.670247 0.812518 Ba\n0.014153 0.985847 -0.000000 Ba\n0.660760 0.339239 0.646989 Ba\n0.660760 0.339239 0.353011 Ba\n0.986309 0.013689 0.500000 Ba\n0.994790 0.005209 0.248105 Ho\n0.994790 0.005209 0.751895 Ho\n0.663542 0.336457 0.885564 Al\n0.663542 0.336457 0.114436 Al\n0.323683 0.676317 0.584003 Rh\n0.323683 0.676317 0.415998 Rh\n0.618483 0.381516 -0.000000 O\n0.170697 0.351778 0.660925 O\n0.648222 0.829303 0.660925 O\n0.167580 0.832420 0.668842 O\n0.170697 0.351778 0.339076 O\n0.648222 0.829303 0.339076 O\n0.834064 0.165935 0.138012 O\n0.348282 0.162243 0.838524 O\n0.834064 0.165935 0.861988 O\n0.837756 0.651717 0.838524 O\n0.348282 0.162243 0.161476 O\n0.002841 0.529062 0.500000 O\n0.837756 0.651717 0.161476 O\n0.167580 0.832420 0.331159 O\n0.470938 0.997159 0.500000 O\n",
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"structure_string": "Li3 V6 O3 F15\n1.0\n4.968608 -0.002472 -1.159946\n-0.194930 5.430150 -0.822464\n-0.019969 0.124452 11.293974\nLi V O F\n3 6 3 15\ndirect\n0.737425 0.352601 0.517939 Li\n0.932074 0.322454 0.812978 Li\n0.052201 0.475987 0.142722 Li\n-0.003115 0.993756 0.003649 V\n0.337772 0.342202 0.670951 V\n0.188357 0.167838 0.350510 V\n0.671480 0.665776 0.315237 V\n0.834114 0.837531 0.663779 V\n0.492165 0.503877 0.994637 V\n0.686397 0.584010 0.159299 O\n0.304083 0.420597 0.832463 O\n0.359818 0.252995 0.507210 O\n0.006657 0.866541 0.373684 F\n0.552778 0.048122 0.714378 F\n0.658057 0.800501 0.954500 F\n0.969554 0.111619 0.173330 F\n0.126662 0.633494 0.622009 F\n0.973357 0.155572 0.623442 F\n0.186900 0.690714 0.047109 F\n0.039740 0.947899 0.832814 F\n0.634813 0.714353 0.494477 F\n0.323419 0.215518 0.046332 F\n0.469031 0.968322 0.295894 F\n0.811850 0.310101 0.959766 F\n0.321382 0.466642 0.289637 F\n0.865246 0.367075 0.375605 F\n0.697585 0.526185 0.711542 F\n",
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"structure_string": "Li5 Mn7 O15\n1.0\n5.572635 0.093730 1.622482\n2.471629 4.995408 1.622482\n0.054592 0.034537 9.857235\nLi Mn O\n5 7 15\ndirect\n0.816998 0.816997 0.069218 Li\n0.244262 0.244262 0.239099 Li\n0.300956 0.300956 0.589600 Li\n0.683350 0.683350 0.433995 Li\n0.185232 0.185233 0.934087 Li\n0.247078 0.746522 0.751633 Mn\n0.746826 0.746826 0.751676 Mn\n0.746521 0.247079 0.751633 Mn\n-0.000341 -0.000340 0.495541 Mn\n0.767754 0.248459 0.241115 Mn\n0.248459 0.767755 0.241115 Mn\n0.494112 0.494111 0.005180 Mn\n0.615055 0.615055 0.645693 O\n0.840153 0.392359 0.868402 O\n0.653449 0.101045 0.633060 O\n0.878791 0.878792 0.857547 O\n0.101044 0.653450 0.633060 O\n0.102375 0.102376 0.631437 O\n0.614359 0.164273 0.131561 O\n0.872888 0.335268 0.377309 O\n0.116486 0.116486 0.133620 O\n0.335267 0.872888 0.377309 O\n0.164272 0.614359 0.131561 O\n0.392358 0.840153 0.868402 O\n0.604940 0.604940 0.137261 O\n0.892360 0.892360 0.365483 O\n0.391568 0.391569 0.870441 O\n",
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"structure_string": "Sr1 H16 O10\n1.0\n6.153468 0.026599 -0.180846\n0.001097 6.160391 -0.019546\n-0.079906 0.093402 5.753237\nSr H O\n1 16 10\ndirect\n-0.000022 -0.001919 -0.004872 Sr\n0.079148 0.714870 0.478700 H\n0.256977 0.630626 0.317029 H\n0.947598 0.475130 0.213381 H\n0.529227 -0.012017 0.226984 H\n0.600958 0.742619 0.267409 H\n0.367950 0.291478 0.298426 H\n0.285982 0.096156 0.448716 H\n0.706158 0.399907 0.247423 H\n0.743265 0.365379 0.673104 H\n0.293714 0.596393 0.742560 H\n0.052209 0.521206 0.776170 H\n0.470840 0.008160 0.763529 H\n0.399328 0.253552 0.723094 H\n0.713998 0.900028 0.541846 H\n0.631825 0.704516 0.691819 H\n-0.079127 0.281346 0.511043 H\n0.660319 0.891234 0.230889 O\n0.299328 0.140688 0.283412 O\n0.894689 0.296193 0.678588 O\n0.148661 0.649797 0.795799 O\n0.511186 0.486193 0.626569 O\n0.700444 0.855336 0.707055 O\n0.488929 0.509976 0.363688 O\n0.851078 0.346583 0.193749 O\n0.339827 0.104988 0.759581 O\n0.105514 0.699799 0.311234 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 2.008822391194635,
"density_atomic": 0.12384500438629158,
"volume": 218.01444582926297,
"volume_molar": 4.8626432611008035,
"formula_full": "Sr1 H16 O10",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy_above_hull": 3.029056344814815,
"spacegroup": 2
},
{
"id": "jvasp-55389",
"created_at": "2022-09-04T14:38:35.121392Z",
"updated_at": "2022-09-04T14:38:35.121404Z",
"structure_string": "Ca4 Al6 W1 O16\n1.0\n7.692025 -0.000000 -2.719542\n-3.846012 6.661488 -2.719542\n0.000000 0.000000 8.158624\nCa Al W O\n4 6 1 16\ndirect\n0.497832 0.497832 0.497832 Ca\n-0.000000 -0.000000 0.502168 Ca\n0.502168 0.000000 0.000000 Ca\n0.000000 0.502168 0.000000 Ca\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.750000 0.250000 Al\n0.750000 0.500000 0.250000 Al\n0.000000 0.000000 0.000000 W\n0.606787 0.305884 0.606787 O\n-0.000000 -0.000000 0.220394 O\n0.300903 0.694116 0.300903 O\n0.779606 0.779607 0.779606 O\n0.694116 0.300903 0.300903 O\n0.000000 0.393213 0.699097 O\n0.699097 -0.000000 0.393213 O\n0.393213 -0.000000 0.699097 O\n0.699097 0.393213 0.000000 O\n0.300903 0.300903 0.694116 O\n0.000000 0.699097 0.393213 O\n0.393213 0.699097 0.000000 O\n0.606787 0.606787 0.305884 O\n0.305884 0.606787 0.606787 O\n0.220394 0.000000 0.000000 O\n0.000000 0.220394 0.000000 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
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],
"chemical_system": "Al-Ca-O-W",
"density": 3.026866319922145,
"density_atomic": 0.06458548252440915,
"volume": 418.0506043257591,
"volume_molar": 9.32429475575106,
"formula_full": "Ca4 Al6 W1 O16",
"formula_reduced": "Ca4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy_above_hull": 2.486793499259259,
"spacegroup": 217
}
]
}