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{
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{
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{
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"structure_string": "Hf16 Ti8 Ni24\n1.0\n0.000000 6.329663 13.069787\n4.413875 0.000000 13.069787\n4.413875 6.329663 0.000000\nHf Ti Ni\n16 8 24\ndirect\n0.409746 0.409746 0.090254 Hf\n0.090254 0.090254 0.409746 Hf\n0.840254 0.840254 0.159746 Hf\n0.159746 0.159746 0.840254 Hf\n0.280767 0.719233 0.280767 Hf\n0.719233 0.280767 0.719233 Hf\n0.969233 0.530767 0.969233 Hf\n0.530767 0.969233 0.530767 Hf\n0.188520 0.661787 0.810404 Hf\n0.339288 0.810404 0.661787 Hf\n0.061480 0.588213 0.439596 Hf\n0.910712 0.439596 0.588213 Hf\n0.810404 0.339288 0.188520 Hf\n0.661787 0.188520 0.339288 Hf\n0.439596 0.910712 0.061480 Hf\n0.588213 0.061480 0.910712 Hf\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.917106 0.917106 0.582894 Ti\n0.582894 0.582894 0.917106 Ti\n0.332894 0.332894 0.667106 Ti\n0.667106 0.667106 0.332894 Ti\n0.275899 0.533898 0.462427 Ni\n0.727776 0.462427 0.533898 Ni\n0.974101 0.716102 0.787573 Ni\n0.522224 0.787573 0.716102 Ni\n0.462427 0.727776 0.275899 Ni\n0.533898 0.275899 0.727776 Ni\n0.787573 0.522224 0.974101 Ni\n0.716102 0.974101 0.522224 Ni\n0.794578 0.046394 0.933167 Ni\n0.225861 0.933167 0.046394 Ni\n0.455422 0.203606 0.316833 Ni\n0.024139 0.316833 0.203606 Ni\n0.933167 0.225861 0.794578 Ni\n0.046394 0.794578 0.225861 Ni\n0.316833 0.024139 0.455422 Ni\n0.203606 0.455422 0.024139 Ni\n0.070178 0.933143 0.645055 Ni\n0.351625 0.645055 0.933143 Ni\n0.179822 0.316857 0.604945 Ni\n0.898375 0.604945 0.316857 Ni\n0.645055 0.351625 0.070178 Ni\n0.933143 0.070178 0.351625 Ni\n0.604945 0.898375 0.179822 Ni\n0.316857 0.179822 0.898375 Ni\n",
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{
"id": "mp-1222878",
"created_at": "2022-09-04T14:44:23.619969Z",
"structure_string": "La4 Ta4 Ti4 O24\n1.0\n5.488885 0.000000 0.000000\n0.000000 7.615141 0.000000\n0.000000 0.000000 11.087943\nLa Ta Ti O\n4 4 4 24\ndirect\n0.455742 0.749035 0.958146 La\n0.044258 0.749035 0.458146 La\n0.544258 0.249035 0.041854 La\n0.955742 0.249035 0.541854 La\n0.461821 0.505141 0.643694 Ta\n0.538179 0.005141 0.356306 Ta\n0.961821 0.005141 0.856306 Ta\n0.038179 0.505141 0.143694 Ta\n0.035261 0.994059 0.143464 Ti\n0.964739 0.494059 0.856536 Ti\n0.535261 0.494059 0.356536 Ti\n0.464739 0.994059 0.643464 Ti\n0.040719 0.748787 0.856481 O\n0.459281 0.748787 0.356481 O\n0.959281 0.248787 0.143519 O\n0.540719 0.248787 0.643519 O\n0.633078 0.554005 0.789744 O\n0.871576 0.946376 0.287834 O\n0.366922 0.054005 0.210256 O\n0.128424 0.446376 0.712166 O\n0.371576 0.446376 0.212166 O\n0.133078 0.054005 0.710256 O\n0.628424 0.946376 0.787834 O\n0.866922 0.554005 0.289744 O\n0.149299 0.752058 0.124152 O\n0.350701 0.752058 0.624152 O\n0.850701 0.252058 0.875848 O\n0.649299 0.252058 0.375848 O\n0.230749 0.035804 0.973504 O\n0.272848 0.464736 0.474139 O\n0.769251 0.535804 0.026496 O\n0.727152 0.964736 0.525861 O\n0.772848 0.964736 0.025861 O\n0.730749 0.535804 0.526496 O\n0.227152 0.464736 0.974139 O\n0.269251 0.035804 0.473504 O\n",
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{
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"structure_string": "Te2 I14\n1.0\n12.738045 0.000000 0.000000\n0.000000 12.738045 0.000000\n0.000000 0.000000 5.947278\nTe I\n2 14\ndirect\n0.500000 0.000000 0.911613 Te\n0.000000 0.500000 0.088387 Te\n0.500000 0.233897 0.903945 I\n0.500000 0.766103 0.903945 I\n0.733897 0.000000 0.903945 I\n0.266103 0.000000 0.903945 I\n0.000000 0.266103 0.096055 I\n0.000000 0.733897 0.096055 I\n0.766103 0.500000 0.096055 I\n0.233897 0.500000 0.096055 I\n0.500000 0.000000 0.407920 I\n0.000000 0.500000 0.592080 I\n0.000000 0.000000 0.754603 I\n0.500000 0.500000 0.754603 I\n0.500000 0.500000 0.245397 I\n0.000000 0.000000 0.245397 I\n",
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{
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{
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"structure_string": "Li2 P6 Pb2 O18\n1.0\n6.867882 0.000000 0.000000\n1.023879 7.290061 0.000000\n1.374802 0.649291 7.375273\nLi P Pb O\n2 6 2 18\ndirect\n0.457952 0.827269 0.830381 Li\n0.542048 0.172731 0.169619 Li\n0.414719 0.384997 0.781792 P\n0.848786 0.282053 0.771104 P\n0.232714 0.157258 0.560067 P\n0.585281 0.615003 0.218208 P\n0.767286 0.842742 0.439933 P\n0.151214 0.717947 0.228896 P\n0.974562 0.769085 0.848492 Pb\n0.025438 0.230915 0.151508 Pb\n0.358087 0.587507 0.794732 O\n0.678013 0.670121 0.384476 O\n0.007907 0.772917 0.416437 O\n0.374899 0.252215 0.948381 O\n0.992093 0.227083 0.583563 O\n0.175166 0.884240 0.092969 O\n0.625101 0.747785 0.051619 O\n0.706691 0.850468 0.641368 O\n0.350270 0.649409 0.309216 O\n0.321987 0.329879 0.615524 O\n0.649730 0.350591 0.690784 O\n0.735283 0.010055 0.311557 O\n0.264717 0.989945 0.688443 O\n0.930411 0.435415 0.840115 O\n0.641913 0.412493 0.205268 O\n0.824834 0.115760 0.907031 O\n0.069589 0.564585 0.159885 O\n0.293309 0.149532 0.358632 O\n",
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{
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{
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"nsites": 25,
"nelements": 4,
"elements": [
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"chemical_system": "Ba-O-Pb-Ti",
"density": 6.3100024719121715,
"density_atomic": 0.07687060538659507,
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"formula_full": "Ba4 Ti5 Pb1 O15",
"formula_reduced": "Ba4Ti5PbO15",
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{
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{
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"created_at": "2022-09-04T14:44:23.734243Z",
"structure_string": "La2 Y2 Mg12\n1.0\n5.024719 0.000000 0.000000\n0.000000 8.421341 0.000000\n0.000000 0.000000 10.064449\nLa Y Mg\n2 2 12\ndirect\n0.500000 0.500000 0.876419 La\n0.500000 0.000000 0.376419 La\n0.500000 0.500000 0.369394 Y\n0.500000 0.000000 0.869394 Y\n0.500000 0.243813 0.121811 Mg\n0.500000 0.756187 0.121811 Mg\n0.000000 0.238107 0.880181 Mg\n0.000000 0.761893 0.880181 Mg\n0.000000 0.500000 0.125965 Mg\n0.000000 0.500000 0.624242 Mg\n0.500000 0.743813 0.621811 Mg\n0.500000 0.256187 0.621811 Mg\n0.000000 0.738107 0.380181 Mg\n0.000000 0.261893 0.380181 Mg\n0.000000 0.000000 0.625965 Mg\n0.000000 0.000000 0.124242 Mg\n",
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"elements": [
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"chemical_system": "La-Mg-Y",
"density": 2.9137410633262397,
"density_atomic": 0.03756963245415479,
"volume": 425.87587247557906,
"volume_molar": 16.02927781459842,
"formula_full": "La2 Y2 Mg12",
"formula_reduced": "LaYMg6",
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"updated_at": "2021-11-28T01:36:35.395000Z",
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]
}