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{
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"structure_string": "Nd6 Os2 O14\n1.0\n6.655169 -0.007197 -0.000000\n-2.429978 6.195686 0.000000\n0.000000 0.000000 7.574363\nNd Os O\n6 2 14\ndirect\n0.530499 0.079229 0.250000 Nd\n0.469501 0.920771 0.750000 Nd\n0.079229 0.530499 0.250000 Nd\n0.920770 0.469501 0.750000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.435141 0.184463 0.535296 O\n0.564858 0.815538 0.035296 O\n0.815537 0.564858 0.035296 O\n0.556559 0.556559 0.750000 O\n0.435141 0.184463 0.964703 O\n0.815537 0.564858 0.464704 O\n0.184463 0.435142 0.964703 O\n0.159519 0.896884 0.250000 O\n0.840480 0.103116 0.750000 O\n0.896883 0.159519 0.250000 O\n0.103117 0.840481 0.750000 O\n0.443441 0.443441 0.250000 O\n0.564858 0.815538 0.464704 O\n0.184463 0.435142 0.535296 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:44.729750Z",
"structure_string": "Sr6 Cd2 Ir2 O12\n1.0\n6.827001 0.049024 -0.037624\n-0.038100 6.827070 -0.037624\n0.048402 0.049024 6.826933\nSr Cd Ir O\n6 2 2 12\ndirect\n0.750000 0.387477 0.112523 Sr\n0.387477 0.112522 0.750000 Sr\n0.612523 0.887477 0.250001 Sr\n0.112523 0.750000 0.387478 Sr\n0.250000 0.612522 0.887477 Sr\n0.887477 0.249999 0.612523 Sr\n0.250000 0.250000 0.250000 Cd\n0.750000 0.749999 0.750001 Cd\n0.500000 0.499999 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.084105 0.283928 0.947885 O\n0.783928 0.584104 0.447886 O\n0.552115 0.216071 0.415895 O\n0.415895 0.552115 0.216072 O\n0.216072 0.415894 0.552115 O\n0.716071 0.052114 0.915895 O\n0.915895 0.716071 0.052116 O\n0.052115 0.915894 0.716072 O\n0.447885 0.783928 0.584106 O\n0.584105 0.447884 0.783929 O\n0.947885 0.084104 0.283929 O\n0.283928 0.947885 0.084106 O\n",
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{
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"updated_at": "2022-09-04T14:37:56.610520Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.265734 -0.054061 -0.005311\n0.244580 5.917744 0.010781\n0.276426 1.122394 7.595279\nLi Mn B O\n2 4 4 12\ndirect\n0.901736 0.631728 0.697654 Li\n0.098264 0.368271 0.302346 Li\n0.413790 0.426527 0.823530 Mn\n0.095560 0.062845 0.682518 Mn\n0.904440 0.937154 0.317482 Mn\n0.586210 0.573472 0.176470 Mn\n0.418234 0.752304 0.495020 B\n0.924126 0.270037 0.991331 B\n0.075873 0.729962 0.008669 B\n0.581766 0.247695 0.504980 B\n0.959527 0.670375 0.177028 O\n0.840130 0.191057 0.478303 O\n0.438157 0.351535 0.369792 O\n0.464393 0.185038 0.670775 O\n0.535607 0.814961 0.329225 O\n0.323099 0.649323 0.988749 O\n0.159870 0.808942 0.521697 O\n0.040472 0.329623 0.822973 O\n0.943241 0.836405 0.870561 O\n0.056759 0.163594 0.129439 O\n0.561843 0.648464 0.630208 O\n0.676901 0.350675 0.011251 O\n",
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{
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"created_at": "2022-09-04T14:37:45.929184Z",
"updated_at": "2022-09-04T14:37:45.929210Z",
"structure_string": "Ta2 In6 O14\n1.0\n5.197837 3.737179 0.000000\n-5.197837 3.737179 0.000000\n0.000000 0.000000 7.300226\nTa In O\n2 6 14\ndirect\n0.009685 0.009685 0.250000 Ta\n0.990315 0.990315 0.750000 Ta\n0.001758 0.478846 0.492161 In\n0.521154 0.998242 0.507839 In\n0.455089 0.455089 0.750000 In\n0.544911 0.544911 0.250000 In\n0.998242 0.521154 0.992162 In\n0.478846 0.001758 0.007839 In\n0.317302 0.047184 0.287226 O\n0.952816 0.682698 0.712774 O\n0.626869 0.373132 0.000000 O\n0.919189 0.668658 0.270004 O\n0.331342 0.080811 0.729997 O\n0.080811 0.331342 0.770004 O\n0.047184 0.317302 0.212774 O\n0.373132 0.626869 0.500000 O\n0.682698 0.952816 0.787227 O\n0.644060 0.355940 0.500000 O\n0.355940 0.644060 0.000000 O\n0.058447 0.941554 0.000000 O\n0.668658 0.919189 0.229996 O\n0.941554 0.058447 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:37:39.002822Z",
"updated_at": "2022-09-04T14:37:39.002840Z",
"structure_string": "U4 F18\n1.0\n6.919475 -0.000000 -2.446404\n-3.459737 5.992441 -2.446404\n-0.000000 -0.000000 7.339211\nU F\n4 18\ndirect\n0.375757 0.375757 0.375758 U\n-0.000000 0.624242 0.000000 U\n0.000000 0.000000 0.624243 U\n0.624242 0.000000 0.000000 U\n0.772407 0.772408 0.000000 F\n0.227591 0.227592 0.000000 F\n0.237480 0.237480 0.587748 F\n0.649731 0.412252 0.649732 F\n0.412252 0.649732 0.649732 F\n-0.000000 0.350268 0.762520 F\n0.350268 0.000000 0.762520 F\n0.772408 0.000000 0.772409 F\n0.587747 0.237480 0.237480 F\n-0.000000 0.762520 0.350268 F\n0.762519 0.350268 0.000000 F\n0.350267 0.762520 0.000000 F\n0.649731 0.649732 0.412253 F\n-0.000000 0.772408 0.772409 F\n-0.000000 0.227592 0.227592 F\n0.227591 0.000000 0.227592 F\n0.237479 0.587748 0.237480 F\n0.762520 0.000000 0.350268 F\n",
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{
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"created_at": "2022-09-04T14:37:34.849653Z",
"updated_at": "2022-09-04T14:37:34.849662Z",
"structure_string": "Lu4 C6 N12\n1.0\n5.984040 0.032747 8.656537\n2.724808 5.327779 8.656537\n0.053201 0.032747 10.523380\nLu C N\n4 6 12\ndirect\n0.664530 0.664532 0.664530 Lu\n0.835469 0.835471 0.835469 Lu\n0.335469 0.335470 0.335469 Lu\n0.164531 0.164531 0.164531 Lu\n0.449943 0.050058 0.750000 C\n0.550057 0.949944 0.250000 C\n0.949943 0.250001 0.550057 C\n0.250000 0.550058 0.949943 C\n0.750000 0.449944 0.050057 C\n0.050057 0.750000 0.449943 C\n0.358037 0.551321 0.959016 N\n0.948680 0.141964 0.540984 N\n0.551320 0.959017 0.358037 N\n0.040984 0.641963 0.448680 N\n0.641963 0.448681 0.040984 N\n0.051320 0.858038 0.459016 N\n0.540984 0.948681 0.141963 N\n0.459016 0.051320 0.858037 N\n0.959016 0.358038 0.551319 N\n0.858037 0.459017 0.051320 N\n0.448680 0.040984 0.641963 N\n0.141962 0.540985 0.948680 N\n",
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{
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"created_at": "2022-09-04T14:37:50.883800Z",
"updated_at": "2022-09-04T14:37:50.883819Z",
"structure_string": "Li4 Ti4 Ni2 O12\n1.0\n5.130907 -0.037658 -0.000000\n-2.611021 4.417032 0.000000\n0.000000 -0.000000 10.253982\nLi Ti Ni O\n4 4 2 12\ndirect\n0.165513 0.665512 0.750000 Li\n0.334488 0.834487 0.250000 Li\n0.665513 0.165512 0.750000 Li\n0.834488 0.334487 0.250000 Li\n0.160180 0.839819 0.500000 Ti\n0.339820 0.660180 0.000000 Ti\n0.660181 0.339819 0.000000 Ti\n0.839820 0.160180 0.500000 Ti\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500000 Ni\n0.504904 0.142431 0.391062 O\n0.844786 0.844785 0.398445 O\n0.357569 0.995095 0.891062 O\n0.655214 0.655213 0.898444 O\n0.344786 0.344786 0.101555 O\n0.004904 0.642431 0.108937 O\n0.495096 0.857568 0.608937 O\n0.142431 0.504904 0.391062 O\n0.995096 0.357568 0.891062 O\n0.857569 0.495095 0.608937 O\n0.155214 0.155214 0.601555 O\n0.642431 0.004904 0.108937 O\n",
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"structure_string": "K4 Zn2 Si4 O12\n1.0\n5.745253 -0.032216 -0.000000\n-2.293833 5.267572 -0.000000\n0.000000 -0.000000 10.542996\nK Zn Si O\n4 2 4 12\ndirect\n0.286486 0.943650 0.574002 K\n0.056350 0.713513 0.925999 K\n0.713513 0.056349 0.074001 K\n0.943649 0.286485 0.425999 K\n0.195024 0.804976 0.250000 Zn\n0.804976 0.195023 0.750000 Zn\n0.362186 0.330865 0.863475 Si\n0.330866 0.362186 0.136525 Si\n0.669134 0.637813 0.636525 Si\n0.637813 0.669134 0.363475 Si\n0.217078 0.054843 0.121083 O\n0.117572 0.473808 0.164646 O\n0.449870 0.550129 0.750000 O\n0.945157 0.782921 0.378917 O\n0.054843 0.217078 0.878917 O\n0.550129 0.449870 0.250000 O\n0.882427 0.526191 0.664646 O\n0.512007 0.512007 0.500000 O\n0.526191 0.882427 0.335354 O\n0.782922 0.945156 0.621084 O\n0.473808 0.117572 0.835354 O\n0.487993 0.487992 0.000000 O\n",
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{
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"structure_string": "Na12 Zn2 Se8\n1.0\n4.659978 -8.071319 -0.000000\n4.659978 8.071319 0.000000\n0.000000 -0.000000 7.151166\nNa Zn Se\n12 2 8\ndirect\n0.296769 0.148385 0.039452 Na\n0.528546 0.057092 0.365772 Na\n0.942908 0.471454 0.365772 Na\n0.471454 0.942908 0.865772 Na\n0.471454 0.528546 0.865772 Na\n0.057092 0.528546 0.865772 Na\n0.528546 0.471454 0.365772 Na\n0.148385 0.851616 0.539453 Na\n0.703231 0.851616 0.539453 Na\n0.851616 0.703231 0.039452 Na\n0.851616 0.148385 0.039452 Na\n0.148385 0.296769 0.539453 Na\n0.666667 0.333333 0.747821 Zn\n0.333333 0.666667 0.247821 Zn\n0.186215 0.813785 0.139049 Se\n0.666667 0.333333 0.098849 Se\n0.333333 0.666667 0.598849 Se\n0.372430 0.186215 0.639049 Se\n0.813785 0.186215 0.639049 Se\n0.813785 0.627570 0.639049 Se\n0.627570 0.813785 0.139049 Se\n0.186215 0.372430 0.139049 Se\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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"created_at": "2022-09-04T14:37:37.058319Z",
"updated_at": "2022-09-04T14:37:37.058332Z",
"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",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Mn",
"C"
],
"chemical_system": "C-Mn-Tb",
"density": 7.715168154115603,
"density_atomic": 0.07758728360971084,
"volume": 283.5516205293012,
"volume_molar": 7.761762597970716,
"formula_full": "Tb6 Mn4 C12",
"formula_reduced": "Tb3(MnC3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 5.353012698432602,
"spacegroup": 176
}
]
}