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{
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"structure_string": "Li4 Fe4 Co4 O16\n1.0\n5.688591 -0.000000 -0.000000\n0.000000 5.688591 0.000000\n0.000000 0.000000 8.095630\nLi Fe Co O\n4 4 4 16\ndirect\n0.000000 0.241660 0.000000 Li\n0.000000 0.758340 0.500000 Li\n0.241660 0.000000 0.250000 Li\n0.758340 0.000000 0.750000 Li\n0.252259 0.252259 0.625000 Fe\n0.252259 0.747740 0.875000 Fe\n0.747740 0.252259 0.375000 Fe\n0.747740 0.747740 0.125000 Fe\n0.756826 0.500000 0.750000 Co\n0.500000 0.756826 0.500000 Co\n0.500000 0.243173 0.000000 Co\n0.243173 0.500000 0.250000 Co\n0.731819 0.984776 0.494781 O\n0.731819 0.015223 0.005219 O\n0.735621 0.487158 0.983689 O\n0.735621 0.512841 0.516311 O\n0.512841 0.735621 0.733689 O\n0.512841 0.264379 0.766311 O\n0.487158 0.735621 0.266311 O\n0.015223 0.731819 0.244781 O\n0.264379 0.512841 0.483689 O\n0.264379 0.487158 0.016311 O\n0.268181 0.984776 0.505219 O\n0.268181 0.015223 0.994781 O\n0.984776 0.268181 0.744781 O\n0.015223 0.268181 0.255219 O\n0.487158 0.264379 0.233689 O\n0.984776 0.731819 0.755219 O\n",
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{
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"structure_string": "Nb4 Tl2 P2 S20\n1.0\n6.774924 0.000000 -1.731747\n0.000000 7.413830 0.000000\n0.034494 0.000000 12.996302\nNb Tl P S\n4 2 2 20\ndirect\n0.841311 0.443254 0.158960 Nb\n0.341311 0.556746 0.658960 Nb\n0.544854 0.435042 0.870286 Nb\n0.044855 0.564958 0.370286 Nb\n0.870043 0.993208 0.614250 Tl\n0.370043 0.006792 0.114250 Tl\n0.824433 0.092999 0.989859 P\n0.324433 0.907001 0.489859 P\n0.470819 0.450122 0.054693 S\n0.533060 0.091195 0.902238 S\n0.693203 0.636552 0.281589 S\n0.343262 0.912025 0.651706 S\n0.634722 0.666611 0.023543 S\n0.703754 0.611535 0.748399 S\n0.736123 0.372449 0.325239 S\n0.193203 0.363448 0.781589 S\n0.915329 0.359137 0.972917 S\n0.135745 0.648876 0.196910 S\n0.843262 0.087975 0.151706 S\n0.635745 0.351124 0.696909 S\n0.970818 0.549878 0.554693 S\n0.236123 0.627551 0.825238 S\n0.203755 0.388465 0.248400 S\n0.134722 0.333389 0.523543 S\n0.415330 0.640863 0.472917 S\n0.033061 0.908805 0.402238 S\n0.483763 0.094827 0.440087 S\n0.983762 0.905173 0.940087 S\n",
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{
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"structure_string": "Li4 Mn4 Si4 O16\n1.0\n0.000000 4.782624 -0.003677\n9.935683 0.000000 0.000000\n0.000000 -0.004677 -5.954962\nLi Mn Si O\n4 4 4 16\ndirect\n0.750038 0.294676 0.727431 Li\n0.250019 0.799467 0.772580 Li\n0.749979 0.299467 0.227421 Li\n0.249961 0.794676 0.272569 Li\n0.731731 0.023251 0.004698 Mn\n0.231739 0.070879 0.495304 Mn\n0.768260 0.570879 0.504696 Mn\n0.268268 0.523250 0.995302 Mn\n0.813033 0.703818 0.021572 Si\n0.313036 0.390310 0.478426 Si\n0.686963 0.890310 0.521574 Si\n0.186966 0.203818 0.978428 Si\n0.020689 0.124479 0.186063 O\n0.966430 0.635642 0.245485 O\n0.466437 0.458486 0.254525 O\n0.563770 0.735124 0.515598 O\n0.972852 0.399953 0.487021 O\n0.520688 0.969650 0.313934 O\n0.479310 0.469651 0.686066 O\n0.527151 0.194177 0.987014 O\n0.436229 0.235124 0.484402 O\n0.533561 0.958486 0.745476 O\n0.033568 0.135642 0.754515 O\n0.979309 0.624479 0.813937 O\n0.472847 0.694177 0.012986 O\n0.063786 0.359005 0.984406 O\n0.027146 0.899953 0.512979 O\n0.936213 0.859005 0.015594 O\n",
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{
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"structure_string": "Na4 Co4 P4 O16\n1.0\n5.227151 -0.004701 0.000000\n-0.033862 7.438555 0.000000\n0.000000 0.000000 9.943903\nNa Co P O\n4 4 4 16\ndirect\n0.711918 0.514848 0.118569 Na\n0.211918 0.014848 0.381430 Na\n0.288082 0.485152 0.881430 Na\n0.788082 0.985151 0.618569 Na\n0.800940 0.494226 0.670981 Co\n0.699060 0.005774 0.170981 Co\n0.300940 0.994225 0.829019 Co\n0.199061 0.505774 0.329019 Co\n0.806562 0.221241 0.903961 P\n0.693438 0.278759 0.403961 P\n0.193438 0.778759 0.096039 P\n0.306562 0.721240 0.596038 P\n0.221764 0.914481 0.639924 O\n0.742786 0.285891 0.557455 O\n0.242787 0.785891 0.942544 O\n0.095615 0.205160 0.870756 O\n0.159328 0.571621 0.671287 O\n0.595616 0.705160 0.629244 O\n0.278236 0.585518 0.139924 O\n0.904385 0.794839 0.129244 O\n0.404385 0.294839 0.370756 O\n0.340673 0.928378 0.171288 O\n0.257214 0.714108 0.442545 O\n0.778236 0.085518 0.360075 O\n0.840673 0.428378 0.328712 O\n0.757214 0.214108 0.057455 O\n0.659327 0.071622 0.828712 O\n0.721764 0.414481 0.860075 O\n",
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{
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"structure_string": "Ti16 Cu8 O4\n1.0\n6.998488 0.000000 4.040579\n2.332829 6.598238 4.040579\n-0.000000 -0.000000 8.081158\nTi Cu O\n16 8 4\ndirect\n0.000000 0.000000 0.500000 Ti\n0.555073 0.194928 0.194928 Ti\n0.805073 0.805073 0.444928 Ti\n0.444928 0.444928 0.805073 Ti\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.194928 0.555073 0.555073 Ti\n0.805073 0.444928 0.444928 Ti\n0.444928 0.805073 0.805073 Ti\n0.555073 0.555073 0.194928 Ti\n0.194928 0.194928 0.555073 Ti\n0.194928 0.555073 0.194928 Ti\n0.444928 0.805073 0.444928 Ti\n0.805073 0.444928 0.805073 Ti\n0.555073 0.194928 0.555073 Ti\n0.791234 0.126298 0.791234 Cu\n0.126298 0.791234 0.791234 Cu\n0.208766 0.873702 0.208766 Cu\n0.208766 0.208766 0.873702 Cu\n0.791234 0.791234 0.126298 Cu\n0.873702 0.208766 0.208766 Cu\n0.791234 0.791234 0.791234 Cu\n0.208766 0.208766 0.208766 Cu\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_reduced": "Fe2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.9464605142857136,
"spacegroup": 62
},
{
"id": "jvasp-43767",
"created_at": "2022-09-04T14:35:41.661930Z",
"updated_at": "2022-09-04T14:35:41.661966Z",
"structure_string": "Li4 Ti5 Cr3 O16\n1.0\n5.840694 -0.022527 0.016862\n-2.939856 5.091965 -0.000018\n0.027066 0.015599 9.505269\nLi Ti Cr O\n4 5 3 16\ndirect\n0.331493 0.665758 0.894888 Li\n0.993021 0.996513 0.993170 Li\n0.996840 0.998427 0.496861 Li\n0.669160 0.334593 0.399356 Li\n0.347510 0.173767 0.721665 Ti\n0.177383 0.834467 0.217349 Ti\n0.336143 0.668082 0.496709 Ti\n0.177381 0.342938 0.217347 Ti\n0.681256 0.340637 0.990840 Ti\n0.828417 0.168813 0.712836 Cr\n0.657060 0.828540 0.212249 Cr\n0.828416 0.659626 0.712836 Cr\n0.332071 0.166044 0.095774 O\n0.834579 0.667874 0.095943 O\n0.662995 0.331510 0.602720 O\n0.514558 0.034923 0.841598 O\n0.514559 0.479658 0.841600 O\n0.665224 0.832622 0.597073 O\n0.482514 0.518937 0.340569 O\n0.037313 0.518667 0.339750 O\n0.167359 0.333524 0.596236 O\n-0.003016 -0.001495 0.808115 O\n0.996324 0.998173 0.310755 O\n0.329058 0.664540 0.100988 O\n0.957909 0.478967 0.837864 O\n0.167359 0.833856 0.596237 O\n0.482516 0.963600 0.340570 O\n0.834580 0.166722 0.095940 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.9978566608791017,
"density_atomic": 0.0992696941213431,
"volume": 282.0599000312621,
"volume_molar": 6.066444359784961,
"formula_full": "Li4 Ti5 Cr3 O16",
"formula_reduced": "Li4Ti5Cr3O16",
"formula_anonymous": "A3B4C5D16",
"energy_above_hull": 3.3321378523809524,
"spacegroup": 8
},
{
"id": "jvasp-43539",
"created_at": "2022-09-04T14:35:46.886901Z",
"updated_at": "2022-09-04T14:35:46.886923Z",
"structure_string": "Na12 Co4 O12\n1.0\n0.000000 6.223950 -0.018615\n9.776590 0.000000 0.000000\n0.000000 -2.914727 -6.152921\nNa Co O\n12 4 12\ndirect\n0.068033 0.227473 0.009936 Na\n0.568033 0.272527 0.009936 Na\n0.255045 0.056040 0.754747 Na\n0.169137 0.779072 0.540567 Na\n0.755045 0.443960 0.754748 Na\n0.330863 0.279072 0.459433 Na\n0.669137 0.720928 0.540567 Na\n0.244955 0.556040 0.245253 Na\n0.830863 0.220928 0.459434 Na\n0.744955 0.943960 0.245253 Na\n0.431967 0.727473 0.990065 Na\n0.931967 0.772527 0.990065 Na\n0.787134 0.509579 0.266325 Co\n0.287134 0.990421 0.266325 Co\n0.712866 0.009579 0.733676 Co\n0.212866 0.490421 0.733675 Co\n0.058804 0.605373 0.833919 O\n0.183488 0.308329 0.739144 O\n0.558804 0.894627 0.833919 O\n0.414532 0.577037 0.653408 O\n0.683488 0.191671 0.739144 O\n0.085468 0.077037 0.346592 O\n0.914532 0.922963 0.653409 O\n0.316512 0.808329 0.260856 O\n0.585468 0.422963 0.346592 O\n0.441196 0.105373 0.166081 O\n0.816512 0.691671 0.260857 O\n0.941196 0.394627 0.166082 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.116211650214973,
"density_atomic": 0.07468068875978898,
"volume": 374.9295897639913,
"volume_molar": 8.06385273088504,
"formula_full": "Na12 Co4 O12",
"formula_reduced": "Na3CoO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.1658583428571427,
"spacegroup": 14
}
]
}