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{
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{
"id": "mp-675555",
"created_at": "2022-09-04T14:40:40.010199Z",
"structure_string": "Na3 Nd5 Cl18\n1.0\n3.802068 -6.585375 0.000000\n3.802068 6.585375 0.000000\n0.000000 0.000000 12.828648\nNa Nd Cl\n3 5 18\ndirect\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.356171 Na\n0.666667 0.333333 0.643829 Na\n0.000000 0.000000 0.834607 Nd\n0.000000 0.000000 0.165393 Nd\n0.333333 0.666667 0.000000 Nd\n0.333333 0.666667 0.333532 Nd\n0.333333 0.666667 0.666468 Nd\n0.971854 0.245426 0.000000 Cl\n0.979173 0.254265 0.325535 Cl\n0.979173 0.254265 0.674465 Cl\n0.754574 0.726428 0.000000 Cl\n0.745735 0.724908 0.325535 Cl\n0.745735 0.724908 0.674465 Cl\n0.058219 0.637139 0.835921 Cl\n0.058219 0.637139 0.164079 Cl\n0.049245 0.615337 0.500000 Cl\n0.273572 0.028146 0.000000 Cl\n0.275092 0.020827 0.325535 Cl\n0.275092 0.020827 0.674465 Cl\n0.578920 0.941781 0.835921 Cl\n0.578920 0.941781 0.164079 Cl\n0.566092 0.950755 0.500000 Cl\n0.362861 0.421080 0.835921 Cl\n0.362861 0.421080 0.164079 Cl\n0.384663 0.433908 0.500000 Cl\n",
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{
"id": "mp-1204444",
"created_at": "2022-09-04T14:41:23.888385Z",
"structure_string": "Ba40 Cr24 F144\n1.0\n0.000000 -0.000000 -15.647337\n-10.477047 10.477047 -7.823668\n10.477047 10.477047 -7.823668\nBa Cr F\n40 24 144\ndirect\n0.018407 0.244167 0.726615 Ba\n0.489190 0.255833 0.773385 Ba\n0.245023 0.273385 0.744167 Ba\n0.762575 0.226615 0.755833 Ba\n0.981593 0.755833 0.273385 Ba\n0.510810 0.744167 0.226615 Ba\n0.754977 0.726615 0.255833 Ba\n0.237425 0.773385 0.244167 Ba\n0.490820 0.546263 0.677242 Ba\n0.214325 0.953737 0.822758 Ba\n0.668063 0.322758 0.046263 Ba\n0.537083 0.177242 0.453737 Ba\n0.509180 0.453737 0.322758 Ba\n0.785675 0.046263 0.177242 Ba\n0.331937 0.677242 0.953737 Ba\n0.462917 0.822758 0.546263 Ba\n0.008084 0.531721 0.691532 Ba\n0.731337 0.968279 0.808468 Ba\n0.199616 0.308468 0.031721 Ba\n0.039805 0.191532 0.468279 Ba\n0.991916 0.468279 0.308468 Ba\n0.268663 0.031721 0.191532 Ba\n0.800384 0.691532 0.968279 Ba\n0.960195 0.808468 0.531721 Ba\n0.725290 0.322550 0.471343 Ba\n0.019183 0.177450 0.028657 Ba\n0.696633 0.528657 0.822550 Ba\n0.547841 0.971343 0.677450 Ba\n0.274710 0.677450 0.528657 Ba\n0.980817 0.822550 0.971343 Ba\n0.303367 0.471343 0.177450 Ba\n0.452159 0.028657 0.322550 Ba\n0.214050 0.337176 0.469432 Ba\n0.520658 0.162824 0.030568 Ba\n0.183482 0.530568 0.837176 Ba\n0.051226 0.969432 0.662824 Ba\n0.785950 0.662824 0.530568 Ba\n0.479342 0.837176 0.969432 Ba\n0.816518 0.469432 0.162824 Ba\n0.948774 0.030568 0.337176 Ba\n0.780435 0.250000 0.250000 Cr\n0.530435 0.750000 0.750000 Cr\n0.219565 0.750000 0.750000 Cr\n0.469565 0.250000 0.250000 Cr\n0.006742 0.250000 0.250000 Cr\n0.756742 0.750000 0.750000 Cr\n0.993258 0.750000 0.750000 Cr\n0.243258 0.250000 0.250000 Cr\n0.405704 0.387272 0.575171 Cr\n0.868146 0.112728 0.924829 Cr\n0.480875 0.424829 0.887272 Cr\n0.292975 0.075171 0.612728 Cr\n0.594296 0.612728 0.424829 Cr\n0.131854 0.887272 0.075171 Cr\n0.519125 0.575171 0.112728 Cr\n0.707025 0.924829 0.387272 Cr\n0.853503 0.417978 0.602175 Cr\n0.373657 0.082022 0.897825 Cr\n0.955679 0.397825 0.917978 Cr\n0.771481 0.102175 0.582022 Cr\n0.146497 0.582022 0.397825 Cr\n0.626343 0.917978 0.102175 Cr\n0.044321 0.602175 0.082022 Cr\n0.228519 0.897825 0.417978 Cr\n0.118824 0.353121 0.657591 F\n0.629535 0.146879 0.842409 F\n0.276414 0.342409 0.853121 F\n0.971945 0.157591 0.646879 F\n0.881176 0.646879 0.342409 F\n0.370465 0.853121 0.157591 F\n0.723586 0.657591 0.146879 F\n0.028055 0.842409 0.353121 F\n0.687124 0.328864 0.187919 F\n0.703907 0.171136 0.312081 F\n0.375043 0.812081 0.828864 F\n0.515988 0.687919 0.671136 F\n0.312876 0.671136 0.812081 F\n0.296093 0.828864 0.687919 F\n0.624957 0.187919 0.171136 F\n0.484012 0.312081 0.328864 F\n0.706564 0.394049 0.317121 F\n0.917734 0.105951 0.182879 F\n0.523685 0.682879 0.894049 F\n0.600612 0.817121 0.605951 F\n0.293436 0.605951 0.682879 F\n0.082266 0.894049 0.817121 F\n0.476315 0.317121 0.105951 F\n0.399388 0.182879 0.394049 F\n0.856567 0.208777 0.332452 F\n0.897796 0.291223 0.167548 F\n0.689019 0.667548 0.708777 F\n0.565344 0.832452 0.791223 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{
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"structure_string": "Al18 Co5 Ni3\n1.0\n0.000000 -4.063068 0.000000\n-5.843043 -2.031534 1.656239\n-5.827626 -2.031534 -13.542634\nAl Co Ni\n18 5 3\ndirect\n0.319523 0.089427 0.271527 Al\n0.318921 0.590433 0.771724 Al\n0.681122 0.411144 0.226613 Al\n0.680920 0.909452 0.728707 Al\n0.496269 0.639164 0.368298 Al\n0.496431 0.138711 0.868427 Al\n0.505430 0.859185 0.129955 Al\n0.503722 0.361022 0.631534 Al\n0.700314 0.195202 0.404170 Al\n0.699124 0.694989 0.906763 Al\n0.296244 0.311597 0.095915 Al\n0.299692 0.805115 0.595500 Al\n0.000826 0.748904 0.249443 Al\n0.999859 0.250303 0.749980 Al\n0.097476 0.776716 0.028332 Al\n0.095504 0.281834 0.527159 Al\n0.904578 0.718009 0.472834 Al\n0.903572 0.218947 0.973909 Al\n0.113039 0.418152 0.355769 Co\n0.113562 0.918580 0.854295 Co\n0.886465 0.081804 0.145265 Co\n0.886546 0.582000 0.644908 Co\n0.706111 0.524985 0.062794 Co\n0.706083 0.024742 0.563093 Ni\n0.293705 0.975400 0.437191 Ni\n0.294961 0.474181 0.935897 Ni\n",
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{
"id": "mp-675238",
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"structure_string": "Na3 Ce5 Cl18\n1.0\n3.802258 -6.585704 0.000000\n3.802258 6.585704 0.000000\n0.000000 0.000000 13.013296\nNa Ce Cl\n3 5 18\ndirect\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.362373 Na\n0.666667 0.333333 0.637627 Na\n0.000000 0.000000 0.834556 Ce\n0.000000 0.000000 0.165444 Ce\n0.333333 0.666667 0.334347 Ce\n0.333333 0.666667 0.000000 Ce\n0.333333 0.666667 0.665653 Ce\n0.972227 0.245591 0.000000 Cl\n0.978556 0.254684 0.325914 Cl\n0.978556 0.254684 0.674086 Cl\n0.754409 0.726636 0.000000 Cl\n0.745316 0.723872 0.325914 Cl\n0.745316 0.723872 0.674086 Cl\n0.058851 0.638519 0.835518 Cl\n0.058851 0.638519 0.164482 Cl\n0.048170 0.616837 0.500000 Cl\n0.273364 0.027773 0.000000 Cl\n0.276128 0.021444 0.325914 Cl\n0.276128 0.021444 0.674086 Cl\n0.579667 0.941149 0.835518 Cl\n0.568666 0.951830 0.500000 Cl\n0.579667 0.941149 0.164482 Cl\n0.361481 0.420333 0.835518 Cl\n0.361481 0.420333 0.164482 Cl\n0.383163 0.431334 0.500000 Cl\n",
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{
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"structure_string": "Ti10 Te6 O36\n1.0\n4.461794 7.390566 0.000000\n-4.461794 7.390566 0.000000\n0.000000 1.029842 10.470075\nTi Te O\n10 6 36\ndirect\n0.504876 0.809368 0.001319 Ti\n0.192303 0.114020 0.491934 Ti\n0.353691 0.344688 0.288288 Ti\n0.715229 0.971359 0.792434 Ti\n0.655312 0.646309 0.711712 Ti\n0.019618 0.980382 0.000000 Ti\n0.386206 0.613794 0.500000 Ti\n0.028641 0.284771 0.207566 Ti\n0.885980 0.807697 0.508066 Ti\n0.190632 0.495124 0.998681 Ti\n0.865923 0.454489 0.936203 Te\n0.191905 0.809079 0.252799 Te\n0.190921 0.808095 0.747201 Te\n0.864252 0.479217 0.454179 Te\n0.520783 0.135748 0.545821 Te\n0.545511 0.134077 0.063797 Te\n0.109587 0.440328 0.869938 O\n0.427824 0.750621 0.796235 O\n0.619505 0.566902 0.538043 O\n0.115525 0.743624 0.426486 O\n0.249379 0.572176 0.203765 O\n0.256376 0.884475 0.573514 O\n0.816114 0.392095 0.308976 O\n0.112838 0.020700 0.833058 O\n0.291180 0.590209 0.664546 O\n0.417393 0.100025 0.398830 O\n0.635308 0.574331 0.032809 O\n0.982210 0.490774 0.100951 O\n0.956262 0.861496 0.687976 O\n0.752135 0.713247 0.847749 O\n0.425669 0.364692 0.967191 O\n0.568333 0.254282 0.221428 O\n0.750100 0.040480 0.455166 O\n0.286753 0.247865 0.152251 O\n0.433098 0.380495 0.461957 O\n0.959520 0.249900 0.544834 O\n0.818170 0.707645 0.381693 O\n0.641247 0.890937 0.626300 O\n0.979300 0.887162 0.166942 O\n0.745718 0.431667 0.778572 O\n0.811159 0.025807 0.923927 O\n0.138618 0.727250 0.919646 O\n0.509226 0.017790 0.899049 O\n0.607905 0.183886 0.691024 O\n0.138504 0.043738 0.312024 O\n0.109063 0.358753 0.373700 O\n0.292355 0.181830 0.618307 O\n0.272750 0.861382 0.080354 O\n0.409791 0.708820 0.335454 O\n0.899975 0.582607 0.601170 O\n0.974193 0.188841 0.076073 O\n0.559672 0.890413 0.130062 O\n",
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"structure_string": "Bi10 Te6 O36\n1.0\n4.627471 8.045314 0.000000\n-4.627471 8.045314 0.000000\n0.000000 1.560406 11.625385\nBi Te O\n10 6 36\ndirect\n0.494543 0.830206 0.994750 Bi\n0.213155 0.116199 0.523131 Bi\n0.366298 0.365883 0.284175 Bi\n0.785536 0.961322 0.767674 Bi\n0.634117 0.633702 0.715825 Bi\n0.977615 0.022385 0.000000 Bi\n0.383542 0.616458 0.500000 Bi\n0.038678 0.214464 0.232326 Bi\n0.883801 0.786845 0.476869 Bi\n0.169794 0.505457 0.005250 Bi\n0.848629 0.487318 0.958080 Te\n0.202277 0.789641 0.243276 Te\n0.210359 0.797723 0.756724 Te\n0.860428 0.459731 0.448165 Te\n0.540269 0.139572 0.551835 Te\n0.512682 0.151371 0.041920 Te\n0.066236 0.434589 0.881224 O\n0.397476 0.784618 0.845564 O\n0.640575 0.541496 0.530148 O\n0.130789 0.686350 0.379213 O\n0.215382 0.602524 0.154436 O\n0.313650 0.869211 0.620787 O\n0.804039 0.374805 0.329996 O\n0.047754 0.017903 0.799576 O\n0.385794 0.581044 0.711006 O\n0.448722 0.084901 0.426711 O\n0.632322 0.574876 0.050012 O\n0.929692 0.553965 0.083478 O\n0.044459 0.803145 0.664339 O\n0.730760 0.725198 0.876488 O\n0.425124 0.367678 0.949988 O\n0.582640 0.214368 0.164956 O\n0.740896 0.061727 0.445624 O\n0.274802 0.269240 0.123512 O\n0.458504 0.359425 0.469852 O\n0.938273 0.259104 0.554376 O\n0.803663 0.673561 0.365233 O\n0.662446 0.899866 0.627980 O\n0.982097 0.952246 0.200424 O\n0.785632 0.417360 0.835044 O\n0.726954 0.080615 0.956067 O\n0.114468 0.733844 0.904621 O\n0.446035 0.070308 0.916522 O\n0.625195 0.195961 0.670004 O\n0.196855 0.955541 0.335661 O\n0.100134 0.337554 0.372020 O\n0.326439 0.196337 0.634767 O\n0.266156 0.885532 0.095379 O\n0.418956 0.614206 0.288994 O\n0.915099 0.551278 0.573289 O\n0.919385 0.273046 0.043933 O\n0.565411 0.933764 0.118776 O\n",
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"elements": [
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],
"chemical_system": "Bi-O-Te",
"density": 6.58255008478636,
"density_atomic": 0.06007299698132418,
"volume": 865.6135470678455,
"volume_molar": 10.024705046548943,
"formula_full": "Bi10 Te6 O36",
"formula_reduced": "Bi5(TeO6)3",
"formula_anonymous": "A3B5C18",
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"energy_per_atom": -5.948012628076924,
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"formation_energy": null,
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"energy_uncorrected": -284.56465666,
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"updated_at": "2021-11-28T01:36:48.081000Z",
"spacegroup": 5
},
{
"id": "mp-676095",
"created_at": "2022-09-04T14:40:24.043213Z",
"structure_string": "Na3 Pr5 Cl18\n1.0\n3.800625 -6.582875 0.000000\n3.800625 6.582875 0.000000\n0.000000 0.000000 12.981643\nNa Pr Cl\n3 5 18\ndirect\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.358328 Na\n0.666667 0.333333 0.641672 Na\n0.000000 0.000000 0.834301 Pr\n0.000000 0.000000 0.165699 Pr\n0.333333 0.666667 0.000000 Pr\n0.333333 0.666667 0.334147 Pr\n0.333333 0.666667 0.665853 Pr\n0.972270 0.247144 0.000000 Cl\n0.979131 0.254126 0.326612 Cl\n0.979131 0.254126 0.673388 Cl\n0.752856 0.725127 0.000000 Cl\n0.745874 0.725005 0.326612 Cl\n0.745874 0.725005 0.673388 Cl\n0.056594 0.636575 0.835411 Cl\n0.056594 0.636575 0.164589 Cl\n0.046385 0.613545 0.500000 Cl\n0.274873 0.027730 0.000000 Cl\n0.274995 0.020869 0.326612 Cl\n0.274995 0.020869 0.673388 Cl\n0.579981 0.943406 0.835411 Cl\n0.579981 0.943406 0.164589 Cl\n0.567161 0.953615 0.500000 Cl\n0.363425 0.420019 0.835411 Cl\n0.363425 0.420019 0.164589 Cl\n0.386455 0.432839 0.500000 Cl\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Pr",
"Cl"
],
"chemical_system": "Cl-Na-Pr",
"density": 3.6086885287442336,
"density_atomic": 0.04002608021120153,
"volume": 649.5764727100045,
"volume_molar": 15.0455421270921,
"formula_full": "Na3 Pr5 Cl18",
"formula_reduced": "Na3Pr5Cl18",
"formula_anonymous": "A3B5C18",
"energy": -128.58605603,
"energy_per_atom": -4.945617539615385,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:51.822000Z",
"spacegroup": 174
}
]
}