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{
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{
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"structure_string": "Na4 Zn4 O6\n1.0\n0.000000 5.862666 -0.003267\n5.909937 0.000000 0.000000\n0.000000 -2.840637 -5.277494\nNa Zn O\n4 4 6\ndirect\n0.865687 0.343122 0.099083 Na\n0.865687 0.156879 0.599083 Na\n0.134313 0.656879 0.900916 Na\n0.134313 0.843122 0.400917 Na\n0.341558 0.124005 0.081051 Zn\n0.341557 0.375995 0.581050 Zn\n0.658442 0.875995 0.918949 Zn\n0.658443 0.624006 0.418949 Zn\n-0.000000 0.500000 0.500000 O\n0.646106 0.584663 0.756351 O\n0.353893 0.084662 0.743648 O\n0.353894 0.415338 0.243649 O\n0.000000 0.000000 0.000000 O\n0.646107 0.915338 0.256351 O\n",
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{
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"created_at": "2022-09-04T14:38:12.743062Z",
"updated_at": "2022-09-04T14:38:12.743082Z",
"structure_string": "Sm4 Pt4 F28\n1.0\n0.000000 8.993495 0.021499\n5.486786 0.000000 0.000000\n0.000000 -5.675333 -10.758330\nSm Pt F\n4 4 28\ndirect\n0.812041 0.762589 0.236780 Sm\n0.187958 0.262589 0.263220 Sm\n0.187958 0.237412 0.763220 Sm\n0.812041 0.737412 0.736780 Sm\n0.271876 0.757304 0.041766 Pt\n0.728124 0.257303 0.458234 Pt\n0.728124 0.242697 0.958234 Pt\n0.271876 0.742697 0.541766 Pt\n0.025149 0.749581 0.451426 F\n0.719171 0.954824 0.369471 F\n0.280828 0.454823 0.130529 F\n0.280829 0.045177 0.630529 F\n0.719171 0.545178 0.869471 F\n0.742186 0.434308 0.323496 F\n0.257814 0.565693 0.676504 F\n0.257814 0.934309 0.176504 F\n0.974851 0.249581 0.048574 F\n0.962985 0.392803 0.770595 F\n0.037015 0.892803 0.729405 F\n0.742186 0.065692 0.823496 F\n0.974851 0.250419 0.548574 F\n0.482238 0.280044 0.364148 F\n0.517761 0.719957 0.635852 F\n0.482238 0.219956 0.864148 F\n0.037014 0.607198 0.229405 F\n0.517761 0.780044 0.135852 F\n0.270457 0.066884 0.960116 F\n0.729543 0.566884 0.539884 F\n0.729543 0.933117 0.039884 F\n0.270457 0.433117 0.460116 F\n0.706681 0.074257 0.588721 F\n0.293319 0.574257 0.911279 F\n0.293319 0.925744 0.411279 F\n0.706680 0.425744 0.088721 F\n0.025149 0.750420 0.951426 F\n0.962985 0.107198 0.270595 F\n",
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{
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"structure_string": "Co6 O4 F8\n1.0\n0.000000 4.504130 0.037504\n4.490295 0.000000 0.000000\n0.000000 -4.393270 -9.179338\nCo O F\n6 4 8\ndirect\n0.136214 0.032563 0.174344 Co\n0.500000 0.000000 0.500000 Co\n0.863787 0.967438 0.825657 Co\n0.863787 0.532563 0.325657 Co\n0.500000 0.500001 0.000000 Co\n0.136214 0.467438 0.674344 Co\n0.141484 0.834101 0.333878 O\n0.858516 0.334101 0.166122 O\n0.858516 0.165900 0.666123 O\n0.141484 0.665900 0.833878 O\n0.802051 0.799396 0.993208 F\n0.553498 0.236418 0.337029 F\n0.197950 0.200605 0.006792 F\n0.802051 0.700605 0.493208 F\n0.446502 0.736418 0.162972 F\n0.553498 0.263583 0.837029 F\n0.197950 0.299396 0.506793 F\n0.446502 0.763583 0.662972 F\n",
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{
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"structure_string": "Cd2 C4 O8\n1.0\n0.000000 5.911163 -0.061787\n5.256133 0.000000 0.000000\n0.000000 -3.514362 -5.329300\nCd C O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.456412 0.877700 0.918116 C\n0.543588 0.122299 0.081885 C\n0.456412 0.622299 0.418116 C\n0.543588 0.377701 0.581885 C\n0.373575 0.267209 0.610763 O\n0.214340 0.696735 0.322916 O\n0.785660 0.303264 0.677085 O\n0.214341 0.803264 0.822916 O\n0.626425 0.732790 0.389237 O\n0.626425 0.767209 0.889237 O\n0.785660 0.196736 0.177085 O\n0.373575 0.232790 0.110763 O\n",
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"structure_string": "Na12 Al4 Te12\n1.0\n7.718440 0.000000 0.000000\n0.000000 8.042461 -0.069999\n0.000000 -0.031937 14.092377\nNa Al Te\n12 4 12\ndirect\n0.479786 0.723265 0.777493 Na\n0.979786 0.776734 0.722507 Na\n0.520214 0.276734 0.222507 Na\n0.020214 0.223265 0.277493 Na\n0.499664 0.327368 0.604930 Na\n0.999664 0.172631 0.895070 Na\n0.500336 0.672632 0.395070 Na\n0.000336 0.827368 0.104930 Na\n0.501241 0.221096 0.901157 Na\n0.001241 0.278904 0.598843 Na\n0.498759 0.778904 0.098843 Na\n-0.001241 0.721096 0.401157 Na\n0.640421 0.083888 0.416884 Al\n0.140421 0.416112 0.083116 Al\n0.359579 0.916112 0.583116 Al\n0.859579 0.583887 0.916884 Al\n0.709296 0.918574 0.574270 Te\n0.209296 0.581425 0.925730 Te\n0.290704 0.081425 0.425730 Te\n0.790704 0.418574 0.074270 Te\n0.258894 0.077279 0.733830 Te\n0.758894 0.422720 0.766170 Te\n0.741106 0.922720 0.266170 Te\n0.241106 0.577279 0.233830 Te\n0.740579 0.885348 0.924788 Te\n0.240579 0.614652 0.575213 Te\n0.259421 0.114652 0.075213 Te\n0.759421 0.385348 0.424788 Te\n",
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"structure_string": "Sr4 P4 Se12\n1.0\n0.000000 7.039021 0.004064\n7.819735 0.000000 0.000000\n0.000000 -6.731934 -9.827922\nSr P Se\n4 4 12\ndirect\n0.714307 0.891763 0.251613 Sr\n0.285694 0.391763 0.248387 Sr\n0.285694 0.108237 0.748387 Sr\n0.714307 0.608236 0.751613 Sr\n0.376412 0.892877 0.435879 P\n0.623588 0.392877 0.064121 P\n0.623588 0.107123 0.564121 P\n0.376413 0.607122 0.935879 P\n0.390070 0.305124 0.554311 Se\n0.609931 0.805123 0.945689 Se\n0.220049 0.797647 0.542344 Se\n0.779952 0.297647 0.957656 Se\n0.779952 0.202353 0.457656 Se\n0.871283 0.997333 0.767806 Se\n0.128718 0.002667 0.232194 Se\n0.871283 0.502667 0.267806 Se\n0.390069 0.194876 0.054312 Se\n0.128718 0.497333 0.732194 Se\n0.220048 0.702353 0.042344 Se\n0.609931 0.694876 0.445689 Se\n",
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"created_at": "2022-09-04T14:38:13.577055Z",
"updated_at": "2022-09-04T14:38:13.577080Z",
"structure_string": "Na12 B4 O12\n1.0\n0.000000 5.692641 -0.003559\n7.458093 0.000000 0.000000\n0.000000 -5.320242 -8.009287\nNa B O\n12 4 12\ndirect\n0.400275 0.220150 0.776340 Na\n0.599726 0.720150 0.723660 Na\n0.599726 0.779850 0.223660 Na\n0.400274 0.279850 0.276340 Na\n0.791868 0.473952 0.045167 Na\n0.208132 0.973952 0.454834 Na\n0.208132 0.526047 0.954834 Na\n0.791868 0.026048 0.545167 Na\n0.954175 0.849463 0.070323 Na\n0.045825 0.349463 0.429677 Na\n0.045825 0.150537 0.929678 Na\n0.954176 0.650537 0.570323 Na\n0.720152 0.339938 0.653672 B\n0.279849 0.839938 0.846329 B\n0.279849 0.660061 0.346328 B\n0.720151 0.160061 0.153672 B\n0.941023 0.146758 0.130026 O\n0.058977 0.646757 0.369974 O\n0.058977 0.853242 0.869974 O\n0.941024 0.353242 0.630026 O\n0.485267 0.266406 0.047021 O\n0.514734 0.766406 0.452979 O\n0.514734 0.733594 0.952979 O\n0.485267 0.233594 0.547022 O\n0.747364 0.082713 0.293941 O\n0.252636 0.582713 0.206059 O\n0.252636 0.917287 0.706059 O\n0.747365 0.417287 0.793942 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"B",
"O"
],
"chemical_system": "B-Na-O",
"density": 2.4948884535695988,
"density_atomic": 0.08230804064741622,
"volume": 340.18547616682895,
"volume_molar": 7.316588649943819,
"formula_full": "Na12 B4 O12",
"formula_reduced": "Na3BO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.2552971547619052,
"spacegroup": 14
}
]
}