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{
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"structure_string": "Ba6 Na2 Bi2 O12\n1.0\n7.319448 -0.007560 -0.236069\n-0.243561 7.315398 -0.236069\n-0.007320 -0.007560 7.323250\nBa Na Bi O\n6 2 2 12\ndirect\n0.897637 0.250000 0.602363 Ba\n0.102364 0.750000 0.397636 Ba\n0.602364 0.897637 0.250000 Ba\n0.750000 0.397637 0.102363 Ba\n0.397637 0.102363 0.750000 Ba\n0.250000 0.602364 0.897636 Ba\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.417700 0.551592 0.218868 O\n0.551592 0.218868 0.417700 O\n0.281133 0.948408 0.082300 O\n0.082300 0.281132 0.948408 O\n0.781133 0.582300 0.448408 O\n0.917700 0.718868 0.051592 O\n0.051592 0.917700 0.718868 O\n0.948408 0.082300 0.281132 O\n0.718868 0.051592 0.917700 O\n0.218868 0.417700 0.551592 O\n0.582300 0.448408 0.781132 O\n0.448408 0.781133 0.582300 O\n",
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{
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"structure_string": "Cu4 As8 S6 Cl4\n1.0\n6.075829 0.000000 -1.380195\n0.000000 7.012626 0.000000\n0.022249 0.000000 11.775958\nCu As S Cl\n4 8 6 4\ndirect\n0.442296 0.971442 0.812021 Cu\n0.557705 0.028558 0.187978 Cu\n0.442296 0.528558 0.812021 Cu\n0.557705 0.471442 0.187978 Cu\n0.735203 0.068782 0.604641 As\n0.988232 0.250000 0.899480 As\n0.735203 0.431218 0.604641 As\n0.076387 0.250000 0.590949 As\n0.923613 0.750000 0.409050 As\n0.264797 0.568782 0.395358 As\n0.011768 0.750000 0.100520 As\n0.264797 0.931218 0.395358 As\n0.197396 0.003152 0.199956 S\n0.802605 0.503152 0.800044 S\n0.197396 0.496849 0.199956 S\n0.257080 0.250000 0.785406 S\n0.742920 0.750000 0.214594 S\n0.802605 -0.003152 0.800044 S\n0.386764 0.750000 0.949012 Cl\n0.290152 0.750000 0.645145 Cl\n0.613236 0.250000 0.050988 Cl\n0.709848 0.250000 0.354855 Cl\n",
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{
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"updated_at": "2022-09-04T14:37:39.496485Z",
"structure_string": "Ag4 Te4 O14\n1.0\n6.426156 0.000000 3.683630\n2.257928 6.150388 3.508089\n0.009276 0.117499 7.430903\nAg Te O\n4 4 14\ndirect\n0.000000 0.000000 0.500000 Ag\n0.500001 0.000000 0.499999 Ag\n0.500000 0.000000 -0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.500000 -0.000000 Te\n0.500001 0.500000 0.499999 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 -0.000000 Te\n0.583400 0.189421 0.643781 O\n0.416601 0.810579 0.356218 O\n0.916602 0.856219 0.310578 O\n0.676594 0.187934 0.052327 O\n0.250000 0.407052 0.092948 O\n0.416855 0.447672 0.312066 O\n0.176594 0.552328 0.687933 O\n0.083145 0.187934 0.052328 O\n0.323408 0.812067 0.947671 O\n0.583146 0.552328 0.687933 O\n0.823407 0.447672 0.312066 O\n0.916856 0.812067 0.947671 O\n0.750001 0.592949 0.907050 O\n0.083400 0.143782 0.689421 O\n",
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{
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"structure_string": "Na8 Bi4 O10\n1.0\n4.982387 0.012879 0.004174\n2.495601 8.507439 -0.006439\n2.402365 2.978944 8.170097\nNa Bi O\n8 4 10\ndirect\n0.079773 0.797103 0.547550 Na\n0.588138 0.006014 0.325787 Na\n0.249934 0.380851 0.624030 Na\n0.908365 0.702484 0.960623 Na\n0.091637 0.297515 0.039376 Na\n0.750067 0.619149 0.375969 Na\n0.411863 0.993985 0.674213 Na\n0.920228 0.202897 0.452450 Na\n0.239379 0.874414 0.131838 Bi\n0.581516 0.561814 0.767157 Bi\n0.760623 0.125585 0.868162 Bi\n0.418485 0.438185 0.232843 Bi\n0.750571 0.381046 0.642415 O\n0.149131 0.545211 0.794470 O\n0.249430 0.618954 0.357584 O\n0.888103 0.973529 0.725091 O\n0.416621 0.223651 0.440434 O\n0.196644 0.121589 0.880981 O\n0.803357 0.878411 0.119018 O\n0.583381 0.776349 0.559565 O\n0.111898 0.026471 0.274909 O\n0.850870 0.454788 0.205529 O\n",
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{
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"structure_string": "Tm2 Al14 Au6\n1.0\n7.085275 -0.013537 4.555963\n2.480139 6.637034 4.555963\n-0.019549 -0.013537 8.423630\nTm Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.499999 0.500000 Tm\n0.647454 0.430641 0.832198 Al\n0.167802 0.352545 0.569358 Al\n0.332198 0.930641 0.147454 Al\n0.930642 0.147454 0.332198 Al\n0.750000 0.749999 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.147454 0.332197 0.930642 Al\n0.352546 0.569357 0.167802 Al\n0.852546 0.667801 0.069358 Al\n0.069358 0.852545 0.667802 Al\n0.667802 0.069357 0.852546 Al\n0.832197 0.647453 0.430642 Al\n0.430642 0.832197 0.647454 Al\n0.569358 0.167802 0.352546 Al\n0.250000 0.575102 0.924897 Au\n0.075103 0.749999 0.424897 Au\n0.750000 0.424896 0.075103 Au\n0.424897 0.075102 0.750000 Au\n0.924897 0.249999 0.575103 Au\n0.575103 0.924896 0.250000 Au\n",
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"structure_string": "Tb6 Mn4 C12\n1.0\n4.049667 -7.014229 0.000000\n4.049667 7.014229 -0.000000\n0.000000 0.000000 4.991176\nTb Mn C\n6 4 12\ndirect\n0.619569 0.684537 0.750001 Tb\n0.935033 0.619569 0.250000 Tb\n0.684537 0.064968 0.250000 Tb\n0.315464 0.935033 0.750001 Tb\n0.064968 0.380431 0.750001 Tb\n0.380432 0.315464 0.250000 Tb\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666667 0.333333 0.750001 Mn\n0.333333 0.666667 0.250000 Mn\n0.421281 0.286236 0.750001 C\n0.578720 0.713764 0.250000 C\n0.286237 0.864956 0.250000 C\n0.864956 0.578720 0.750001 C\n0.035828 0.227501 0.250000 C\n0.964173 0.772500 0.750001 C\n0.227501 0.191674 0.750001 C\n0.772500 0.808327 0.250000 C\n0.191674 0.964173 0.250000 C\n0.135045 0.421281 0.250000 C\n0.808326 0.035828 0.750001 C\n0.713764 0.135045 0.750001 C\n",
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"structure_string": "Li4 Mn4 Ni2 O12\n1.0\n4.983752 0.000000 0.000000\n-2.491877 4.322427 -0.000000\n-0.000000 -0.000000 10.015123\nLi Mn Ni O\n4 4 2 12\ndirect\n0.168251 0.500000 0.250000 Li\n0.831748 0.500000 0.750000 Li\n0.331748 0.500000 0.750000 Li\n0.668251 0.500000 0.250000 Li\n0.162474 0.324949 0.500000 Mn\n0.837525 0.675052 0.500000 Mn\n0.662474 0.324949 0.000000 Mn\n0.337525 0.675052 0.000000 Mn\n0.500000 -0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.995799 0.642056 0.105662 O\n0.004200 0.357944 0.894337 O\n0.345839 -0.000000 0.900141 O\n0.845839 -0.000000 0.599859 O\n0.353744 0.357944 0.105662 O\n0.154161 -0.000000 0.400141 O\n0.853743 0.357944 0.394337 O\n0.504200 0.357944 0.605662 O\n0.654160 -0.000000 0.099859 O\n0.495799 0.642056 0.394337 O\n0.646256 0.642056 0.894337 O\n0.146256 0.642056 0.605662 O\n",
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"structure_string": "Ta6 Te2 I14\n1.0\n3.827041 -6.628628 0.000000\n3.827041 6.628628 0.000000\n0.000000 0.000000 14.080248\nTa Te I\n6 2 14\ndirect\n0.130506 0.869494 0.750105 Ta\n0.261013 0.130506 0.250105 Ta\n0.869494 0.738987 0.250105 Ta\n0.130506 0.261013 0.750105 Ta\n0.738987 0.869494 0.750105 Ta\n0.869494 0.130506 0.250105 Ta\n0.000000 0.000000 0.900395 Te\n0.000000 0.000000 0.400395 Te\n0.830582 0.661164 0.618117 I\n0.169418 0.338836 0.118117 I\n0.661164 0.830582 0.118117 I\n0.830582 0.169418 0.618117 I\n0.666667 0.333333 0.144786 I\n0.333333 0.666667 0.644786 I\n0.996470 0.498234 0.859617 I\n0.003530 0.501765 0.359617 I\n0.498234 0.501765 0.359617 I\n0.338836 0.169418 0.618117 I\n0.501765 0.003530 0.859617 I\n0.498234 0.996470 0.359617 I\n0.501765 0.498234 0.859617 I\n0.169418 0.830582 0.118117 I\n",
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"created_at": "2022-09-04T14:37:48.480519Z",
"updated_at": "2022-09-04T14:37:48.480537Z",
"structure_string": "K4 Cd2 Au8 S8\n1.0\n6.566153 0.000000 2.530109\n2.261374 8.597493 3.916581\n0.027356 -0.039223 9.714320\nK Cd Au S\n4 2 8 8\ndirect\n0.161712 0.152792 0.847208 K\n0.661712 0.347208 0.652792 K\n0.338288 0.652792 0.347208 K\n0.838287 0.847208 0.152792 K\n0.250000 0.750000 0.750000 Cd\n0.750000 0.250000 0.250000 Cd\n-0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n0.132674 0.367326 0.367326 Au\n0.500000 0.500000 0.000000 Au\n0.632674 0.867326 0.867326 Au\n0.367326 0.132674 0.132674 Au\n0.867325 0.632674 0.632674 Au\n0.844302 0.485486 0.259921 S\n0.089710 0.014514 0.240079 S\n0.589710 0.740079 0.514514 S\n0.344303 0.759921 0.985486 S\n0.910290 0.985486 0.759921 S\n0.410290 0.259921 0.485486 S\n0.155697 0.514514 0.740079 S\n0.655697 0.240079 0.014514 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Cd",
"Au",
"S"
],
"chemical_system": "Au-Cd-K-S",
"density": 6.700037651082963,
"density_atomic": 0.04010307065966368,
"volume": 548.5864208929007,
"volume_molar": 15.016657480189332,
"formula_full": "K4 Cd2 Au8 S8",
"formula_reduced": "K2Cd(AuS)4",
"formula_anonymous": "AB2C4D4",
"energy_above_hull": 0.5516396390909093,
"spacegroup": 72
}
]
}