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{
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{
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"structure_string": "Fe12 W12 C4\n1.0\n6.767609 0.000000 3.907281\n2.255869 6.380562 3.907281\n-0.000000 -0.000000 7.814561\nFe W C\n12 12 4\ndirect\n0.000000 0.000000 0.500000 Fe\n0.797755 0.106734 0.797755 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.797755 0.797755 0.797755 Fe\n0.202245 0.202245 0.893266 Fe\n0.893266 0.202245 0.202245 Fe\n0.202245 0.893266 0.202245 Fe\n0.106734 0.797755 0.797755 Fe\n0.797755 0.797755 0.106734 Fe\n0.000000 0.500000 -0.000000 Fe\n0.202245 0.202245 0.202245 Fe\n0.828702 0.828701 0.421298 W\n0.421299 0.828701 0.828701 W\n0.171299 0.578701 0.578701 W\n0.578702 0.171298 0.171298 W\n0.578702 0.578701 0.171298 W\n0.828702 0.421298 0.828701 W\n0.421299 0.421298 0.828701 W\n0.171299 0.171298 0.578701 W\n0.171299 0.578701 0.171298 W\n0.578702 0.171298 0.578701 W\n0.828702 0.421298 0.421298 W\n0.421299 0.828701 0.421298 W\n0.500000 0.500000 0.500000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 -0.000000 C\n0.500000 0.000000 0.500000 C\n",
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{
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"structure_string": "Sr4 Lu8 Se16\n1.0\n4.066101 -0.000000 0.000000\n0.000000 12.470250 0.000000\n-0.000000 -0.000000 14.723941\nSr Lu Se\n4 8 16\ndirect\n0.250000 0.760692 0.333097 Sr\n0.250000 0.260692 0.166903 Sr\n0.750000 0.239308 0.666903 Sr\n0.750000 0.739308 0.833097 Sr\n0.750000 0.083243 0.402750 Lu\n0.750000 0.583243 0.097250 Lu\n0.250000 0.416757 0.902750 Lu\n0.250000 0.916757 0.597250 Lu\n0.750000 0.559949 0.610690 Lu\n0.250000 0.940051 0.110690 Lu\n0.250000 0.440051 0.389310 Lu\n0.750000 0.059949 0.889310 Lu\n0.250000 0.028336 0.284465 Se\n0.250000 0.908556 0.923891 Se\n0.250000 0.408556 0.576109 Se\n0.750000 0.471664 0.784465 Se\n0.750000 0.971664 0.715535 Se\n0.250000 0.528336 0.215535 Se\n0.750000 0.372232 0.030344 Se\n0.250000 0.704324 0.666976 Se\n0.250000 0.627768 0.969656 Se\n0.250000 0.127768 0.530344 Se\n0.750000 0.295676 0.333024 Se\n0.750000 0.795676 0.166976 Se\n0.750000 0.591444 0.423891 Se\n0.250000 0.204324 0.833024 Se\n0.750000 0.872232 0.469656 Se\n0.750000 0.091444 0.076109 Se\n",
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{
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"structure_string": "Li4 V3 Cr3 W2 O16\n1.0\n5.861128 -0.001352 0.000286\n-2.929384 5.073737 0.017154\n-0.000131 0.017556 9.589778\nLi V Cr W O\n4 3 3 2 16\ndirect\n0.331564 0.663152 0.096264 Li\n0.001754 0.003533 0.007327 Li\n0.993778 0.987590 0.506856 Li\n0.664097 0.328212 0.599927 Li\n0.174387 0.348788 0.782016 V\n0.344310 0.165735 0.285780 V\n0.821410 0.165740 0.285778 V\n0.661863 0.832220 0.785667 Cr\n0.830869 0.661751 0.286609 Cr\n0.170339 0.832223 0.785670 Cr\n0.327321 0.654671 0.514726 W\n0.667290 0.334608 0.010213 W\n0.832324 0.664675 0.906909 O\n0.339874 0.173164 0.905550 O\n0.667099 0.334226 0.397688 O\n0.960253 0.483167 0.156595 O\n0.522894 0.483172 0.156601 O\n0.165725 0.331480 0.406088 O\n0.493868 0.525549 0.654969 O\n0.479873 0.959754 0.660006 O\n0.655737 0.828275 0.405271 O\n0.001761 0.003529 0.193027 O\n0.001158 0.002320 0.690346 O\n0.336148 0.672329 0.895794 O\n0.516591 0.033195 0.150682 O\n0.172515 0.828267 0.405273 O\n0.031657 0.525543 0.654978 O\n0.833266 0.173157 0.905550 O\n",
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"structure_string": "Rb8 Se20\n1.0\n6.804190 0.000000 0.000000\n0.000000 7.170978 0.000000\n0.000000 0.000000 18.156440\nRb Se\n8 20\ndirect\n0.587414 0.241909 0.160488 Rb\n0.615187 0.414584 0.509450 Rb\n0.912586 0.758091 0.660488 Rb\n0.884813 0.585416 0.009450 Rb\n0.115187 0.085416 0.490550 Rb\n0.384813 0.914585 0.990550 Rb\n0.412586 0.741909 0.339512 Rb\n0.087414 0.258091 0.839512 Rb\n0.079964 0.756426 0.836775 Se\n0.752818 0.135675 0.348050 Se\n0.923430 0.639093 0.374690 Se\n0.420036 0.243575 0.336775 Se\n0.468333 0.128732 0.704801 Se\n0.747182 0.864326 0.848050 Se\n0.601118 0.920237 0.515395 Se\n0.920036 0.256426 0.663225 Se\n0.101118 0.579764 0.484605 Se\n0.076570 0.139093 0.125310 Se\n0.531667 0.628732 0.795199 Se\n0.579964 0.743575 0.163225 Se\n0.247182 0.635675 0.151950 Se\n0.252818 0.364326 0.651950 Se\n0.968333 0.371269 0.295199 Se\n0.031667 0.871269 0.204801 Se\n0.423430 0.860907 0.625310 Se\n0.898882 0.079764 0.015395 Se\n0.576570 0.360907 0.874690 Se\n0.398882 0.420236 0.984605 Se\n",
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{
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"structure_string": "Zr18 Ni2 Mo8\n1.0\n8.779524 -0.000000 0.000000\n-4.389762 7.603291 0.000000\n-0.000000 -0.000000 8.429818\nZr Ni Mo\n18 2 8\ndirect\n0.199592 0.800408 0.444039 Zr\n0.085273 0.542636 0.750000 Zr\n0.457364 0.914727 0.750000 Zr\n0.457364 0.542636 0.750000 Zr\n0.914726 0.457364 0.250000 Zr\n0.542636 0.457364 0.250000 Zr\n0.600816 0.800408 0.055961 Zr\n0.199592 0.399183 0.055961 Zr\n0.199592 0.800408 0.055961 Zr\n0.542636 0.085273 0.250000 Zr\n0.800408 0.600817 0.944039 Zr\n0.800408 0.199592 0.944039 Zr\n0.399183 0.199592 0.555961 Zr\n0.800408 0.600817 0.555961 Zr\n0.800408 0.199592 0.555961 Zr\n0.600816 0.800408 0.444039 Zr\n0.199592 0.399183 0.444039 Zr\n0.399183 0.199592 0.944039 Zr\n0.666666 0.333333 0.750000 Ni\n0.333333 0.666667 0.250000 Ni\n0.889392 0.110607 0.250000 Mo\n0.889393 0.778785 0.250000 Mo\n0.221215 0.110607 0.250000 Mo\n0.110607 0.889393 0.750000 Mo\n0.110607 0.221215 0.750000 Mo\n0.778784 0.889393 0.750000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n",
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"volume_molar": 4.952412811409401,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5554181100985223,
"spacegroup": 8
},
{
"id": "jvasp-112916",
"created_at": "2022-09-04T14:38:45.213340Z",
"updated_at": "2022-09-04T14:38:45.213376Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.817033 0.061830 0.367452\n1.108212 7.375255 1.277391\n-0.009234 -0.114600 11.097054\nLi Mn Co O\n8 2 4 14\ndirect\n0.772284 0.362865 0.093254 Li\n0.937015 0.775271 0.350376 Li\n0.069719 0.217033 0.643288 Li\n0.218085 0.633685 0.930110 Li\n0.352362 0.075098 0.220528 Li\n0.504148 0.510271 0.481315 Li\n0.648081 0.924265 0.779177 Li\n0.137456 0.439620 0.285826 Li\n0.001029 0.998168 -0.000269 Mn\n0.711999 0.151217 0.424626 Mn\n0.573889 0.709052 0.143338 Co\n0.858418 0.569056 0.714087 Co\n0.286069 0.856073 0.571730 Co\n0.428097 0.285357 0.858488 Co\n0.881658 0.689283 0.547725 O\n0.402380 0.166319 0.028511 O\n0.535402 0.619785 0.309445 O\n0.688431 0.023258 0.599453 O\n0.833925 0.449946 0.881915 O\n0.974927 0.885218 0.164671 O\n0.114817 0.304966 0.464884 O\n0.262160 0.736413 0.738900 O\n0.168829 0.554543 0.108322 O\n0.309272 0.976194 0.405527 O\n0.453050 0.401675 0.692525 O\n0.599686 0.833884 0.967069 O\n0.750055 0.235843 0.263942 O\n0.026753 0.115636 0.831234 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.509619672236252,
"density_atomic": 0.12164088520722656,
"volume": 230.185763218505,
"volume_molar": 4.950753810892384,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.555177395812808,
"spacegroup": 8
},
{
"id": "jvasp-112981",
"created_at": "2022-09-04T14:38:45.649547Z",
"updated_at": "2022-09-04T14:38:45.649576Z",
"structure_string": "Tb4 Mo4 Br4 O16\n1.0\n6.573063 -0.040206 -2.042257\n-0.991786 6.903335 -1.882414\n-0.019414 0.086997 10.922930\nTb Mo Br O\n4 4 4 16\ndirect\n0.646117 0.124813 0.732702 Tb\n0.353882 0.875188 0.267298 Tb\n0.389295 0.655682 0.766986 Tb\n0.610704 0.344318 0.233014 Tb\n0.732353 0.811620 0.132740 Mo\n0.267647 0.188381 0.867260 Mo\n0.776875 0.598946 0.627888 Mo\n0.223125 0.401055 0.372112 Mo\n0.814467 0.290705 0.022659 Br\n0.185533 0.709296 0.977341 Br\n0.743128 0.014865 0.481515 Br\n0.256872 0.985136 0.518485 Br\n0.328932 0.486550 0.548283 O\n0.671067 0.513451 0.451717 O\n0.275760 0.582235 0.299045 O\n0.724239 0.417766 0.700955 O\n0.956673 0.340394 0.330523 O\n0.043326 0.659606 0.669477 O\n0.600948 0.014457 0.176110 O\n0.329599 0.274319 0.041580 O\n0.377827 0.351993 0.797469 O\n0.622173 0.648007 0.202531 O\n-0.000099 0.130803 0.793496 O\n0.000099 0.869199 0.206505 O\n0.655906 0.796285 0.701531 O\n0.670401 0.725682 0.958420 O\n0.399051 0.985544 0.823890 O\n0.344093 0.203716 0.298469 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Tb",
"Mo",
"Br",
"O"
],
"chemical_system": "Br-Mo-O-Tb",
"density": 5.338113126322255,
"density_atomic": 0.05643097567498481,
"volume": 496.1813908954275,
"volume_molar": 10.67169349451731,
"formula_full": "Tb4 Mo4 Br4 O16",
"formula_reduced": "TbMoBrO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.392757486428572,
"spacegroup": 2
}
]
}