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{
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{
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"created_at": "2022-09-04T14:36:53.560737Z",
"updated_at": "2022-09-04T14:36:53.560760Z",
"structure_string": "Sn1 H14 C8 O4\n1.0\n4.651507 0.006162 0.604724\n1.346151 5.888379 0.239885\n-0.090182 -0.207434 8.582879\nSn H C O\n1 14 8 4\ndirect\n0.932682 0.723751 0.743123 Sn\n0.173271 0.083152 0.368634 H\n0.915287 0.444029 0.985622 H\n0.531382 0.092652 0.670386 H\n0.723991 0.939955 0.497064 H\n0.895005 0.128312 0.597129 H\n0.527501 0.971654 0.268246 H\n0.716428 0.364206 0.836078 H\n0.114798 0.423473 0.195127 H\n0.470050 0.313001 0.094193 H\n0.548305 0.583187 0.279111 H\n0.671910 0.323252 0.366347 H\n0.102429 0.810695 0.181106 H\n0.961786 0.074563 0.102734 H\n0.112671 0.282650 0.814756 H\n0.168508 0.964909 0.133312 C\n0.471749 0.434625 0.329314 C\n0.335788 0.318672 0.209208 C\n0.307368 0.077516 0.253939 C\n0.368441 0.891363 0.982401 C\n0.918329 0.413345 0.859990 C\n0.748342 0.009911 0.610592 C\n0.264087 0.518158 0.475858 C\n0.005237 0.486804 0.495395 O\n0.638035 0.896853 0.974789 O\n0.270079 0.819990 0.863608 O\n0.352462 0.629081 0.581603 O\n",
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{
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"structure_string": "Ca1 Fe1 W1 O6\n1.0\n4.606404 0.000047 2.659588\n1.535511 4.342945 2.659590\n0.000067 0.000050 5.319060\nCa Fe W O\n1 1 1 6\ndirect\n0.750000 0.750003 0.750002 Ca\n0.499998 0.500001 0.500002 Fe\n0.999997 -0.000000 0.999998 W\n0.254635 0.745373 0.745369 O\n0.254629 0.745371 0.254626 O\n0.745372 0.254634 0.745370 O\n0.254630 0.254628 0.745368 O\n0.745369 0.254628 0.254628 O\n0.745371 0.745374 0.254633 O\n",
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{
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"structure_string": "Er2 P2 Ru4 C2\n1.0\n5.857118 -0.008613 0.000000\n-4.654732 3.555190 0.000000\n-0.000000 -0.000000 7.034520\nEr P Ru C\n2 2 4 2\ndirect\n0.542728 0.457273 0.250000 Er\n0.457273 0.542728 0.750000 Er\n0.267732 0.732268 0.250000 P\n0.732269 0.267732 0.750000 P\n0.835398 0.164604 0.052463 Ru\n0.164603 0.835397 0.947537 Ru\n0.164603 0.835397 0.552463 Ru\n0.835398 0.164604 0.447537 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"structure_string": "La1 Al2 B1 Ru2\n1.0\n4.234605 0.000000 0.000000\n0.000000 4.234605 0.000000\n0.000000 0.000000 5.681263\nLa Al B Ru\n1 2 1 2\ndirect\n0.000000 0.000000 0.500000 La\n0.500001 0.500001 0.745733 Al\n0.500001 0.500001 0.254266 Al\n0.000000 0.000000 0.000000 B\n0.500001 0.000000 0.000000 Ru\n0.000000 0.500001 0.000000 Ru\n",
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{
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"created_at": "2022-09-04T14:37:05.145751Z",
"updated_at": "2022-09-04T14:37:05.145771Z",
"structure_string": "Al4 Bi4 S4 Cl16\n1.0\n9.560944 -0.033282 -3.033233\n-5.129625 8.068440 -3.033231\n0.018356 0.033281 10.030544\nAl Bi S Cl\n4 4 4 16\ndirect\n0.976332 0.709229 0.124804 Al\n0.290771 0.415576 0.267104 Al\n0.584424 0.851528 0.875196 Al\n0.148472 0.023668 0.732896 Al\n0.932576 0.213301 0.406662 Bi\n0.474086 0.067424 0.280723 Bi\n0.806636 0.525914 0.593338 Bi\n0.786699 0.193363 0.719277 Bi\n0.566484 0.263615 0.585759 S\n0.677855 0.980726 0.414241 S\n0.019274 0.433515 0.697129 S\n0.736384 0.322145 0.302871 S\n0.589622 0.634055 0.777425 Cl\n0.085625 0.775398 0.582447 Cl\n0.187803 0.410378 0.044432 Cl\n0.365945 0.143371 0.955567 Cl\n0.192952 0.503179 0.417553 Cl\n0.496821 0.914375 0.689773 Cl\n0.920841 0.969098 0.744378 Cl\n0.224601 0.807048 0.310227 Cl\n0.224721 0.176464 0.255622 Cl\n0.196188 0.179780 0.621757 Cl\n0.558022 0.574432 0.378242 Cl\n0.030902 0.775279 0.951743 Cl\n0.820219 0.441977 0.016408 Cl\n0.425568 0.803812 0.983592 Cl\n0.823536 0.079159 0.048257 Cl\n0.856629 0.812197 0.222574 Cl\n",
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"structure_string": "Zn3 As2 H16 O16\n1.0\n4.589908 -0.980596 -1.472747\n-2.960169 9.073259 -0.933250\n-1.292261 1.353176 9.405137\nZn As H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.622666 0.377334 Zn\n0.000000 0.377334 0.622666 Zn\n0.749517 0.688696 0.688696 As\n0.250484 0.311304 0.311304 As\n0.399614 0.794960 -0.006640 H\n0.600386 0.006639 0.205039 H\n0.988339 0.490455 0.183208 H\n0.011662 0.816792 0.509545 H\n0.011662 0.509545 0.816792 H\n0.988339 0.183208 0.490455 H\n0.466074 0.891048 0.505277 H\n0.399614 -0.006639 0.794961 H\n0.466074 0.505277 0.891048 H\n0.533926 0.108953 0.494723 H\n0.678037 0.720769 0.079524 H\n0.321963 0.920475 0.279230 H\n0.533926 0.494723 0.108952 H\n0.600386 0.205039 0.006639 H\n0.678037 0.079525 0.720770 H\n0.321964 0.279231 0.920476 H\n0.228445 0.855787 0.424288 O\n0.020824 0.839477 0.839477 O\n0.979177 0.160523 0.160523 O\n0.309811 0.610450 0.610450 O\n0.690189 0.389550 0.389550 O\n0.784953 0.516692 0.743074 O\n0.215047 0.256926 0.483308 O\n0.215047 0.483308 0.256926 O\n0.784953 0.743074 0.516692 O\n0.360245 0.958994 0.185051 O\n0.639756 0.814949 0.041005 O\n0.639756 0.041006 0.814950 O\n0.360246 0.185051 0.958995 O\n0.228445 0.424289 0.855787 O\n0.771555 0.575712 0.144213 O\n0.771556 0.144213 0.575712 O\n",
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{
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"structure_string": "H14 C14 N2 O2\n1.0\n5.557077 -0.108467 2.119754\n2.327089 6.387731 0.820185\n-0.162061 -0.066819 7.606500\nH C N O\n14 14 2 2\ndirect\n0.475300 0.720920 0.872009 H\n0.891053 0.077535 0.123637 H\n0.391052 0.577537 0.623638 H\n0.921760 0.679561 0.702826 H\n0.835117 0.537440 0.457522 H\n0.335117 0.037440 0.957521 H\n0.933245 0.287337 0.804321 H\n0.421760 0.179560 0.202825 H\n0.414562 0.048699 0.591997 H\n0.914562 0.548697 0.091999 H\n0.348132 0.299907 0.491388 H\n0.848133 0.799904 0.991388 H\n0.975300 0.220920 0.372008 H\n0.433246 0.787335 0.304323 H\n0.355131 0.298420 0.771294 C\n0.895983 0.989848 0.251183 C\n0.395983 0.489849 0.751184 C\n0.944920 0.071666 0.389685 C\n0.444919 0.571666 0.889686 C\n0.855132 0.798420 0.271295 C\n0.954849 0.958486 0.552057 C\n0.300271 0.213605 0.621094 C\n0.864121 0.688107 0.436440 C\n0.364121 0.188108 0.936440 C\n0.913147 0.766363 0.575770 C\n0.413146 0.266362 0.075769 C\n0.800271 0.713603 0.121094 C\n0.454849 0.458486 0.052057 C\n0.528893 0.729343 0.170958 N\n0.028892 0.229344 0.670957 N\n0.509347 0.519060 0.196414 O\n0.009346 0.019062 0.696414 O\n",
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"created_at": "2022-09-04T14:36:57.772409Z",
"updated_at": "2022-09-04T14:36:57.772428Z",
"structure_string": "Mg4 Co2 Ir2 O12\n1.0\n0.000000 5.009023 -0.012676\n5.221638 0.000000 0.000000\n0.000000 -4.975838 -7.375846\nMg Co Ir O\n4 2 2 12\ndirect\n0.235813 0.936769 0.247384 Mg\n0.764187 0.436769 0.252616 Mg\n0.235813 0.563231 0.747385 Mg\n0.764187 0.063231 0.752617 Mg\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500001 Ir\n0.500000 0.000000 0.000000 Ir\n0.104294 0.809430 0.931391 O\n0.244303 0.321013 0.929406 O\n0.895707 0.309429 0.568611 O\n0.621135 0.070121 0.255131 O\n0.378865 0.929879 0.744870 O\n0.895707 0.190571 0.068610 O\n0.755697 0.678987 0.070595 O\n0.244303 0.178987 0.429406 O\n0.755697 0.821013 0.570596 O\n0.621135 0.429879 0.755132 O\n0.104293 0.690571 0.431390 O\n0.378865 0.570121 0.244870 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Ir",
"O"
],
"chemical_system": "Co-Ir-Mg-O",
"density": 6.8013454417745205,
"density_atomic": 0.103494572521034,
"volume": 193.24684872663488,
"volume_molar": 5.81879862229111,
"formula_full": "Mg4 Co2 Ir2 O12",
"formula_reduced": "Mg2CoIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.3008021100000007,
"spacegroup": 14
}
]
}