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{
"id": "mp-761132",
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"structure_string": "Ta5 Pb11 O26\n1.0\n3.835098 6.653603 0.000000\n-3.835098 6.653603 0.000000\n0.000000 4.548008 12.674664\nTa Pb O\n5 11 26\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Pb\n0.748424 0.256116 0.742685 Pb\n0.256116 0.748424 0.742685 Pb\n0.751371 0.751371 0.743311 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.249065 0.249065 0.754208 Pb\n0.251576 0.743884 0.257315 Pb\n0.743884 0.251576 0.257315 Pb\n0.248629 0.248629 0.256689 Pb\n0.750935 0.750935 0.245792 Pb\n0.715630 0.715630 0.979880 O\n0.079370 0.079370 0.844875 O\n0.006776 0.427999 0.655470 O\n0.089390 0.716622 0.977569 O\n0.427999 0.006776 0.655470 O\n0.568165 0.568165 0.800940 O\n0.716622 0.089390 0.977569 O\n0.227206 0.227206 0.475618 O\n0.073718 0.504186 0.844104 O\n0.807874 0.378279 0.532960 O\n0.504186 0.073718 0.844104 O\n0.378279 0.807874 0.532960 O\n0.422728 0.422728 0.671222 O\n0.577272 0.577272 0.328778 O\n0.495814 0.926282 0.155896 O\n0.621721 0.192126 0.467040 O\n0.926282 0.495814 0.155896 O\n0.192126 0.621721 0.467040 O\n0.772794 0.772794 0.524382 O\n0.283378 0.910610 0.022431 O\n0.572001 0.993224 0.344530 O\n0.910610 0.283378 0.022431 O\n0.431835 0.431835 0.199060 O\n0.993224 0.572001 0.344530 O\n0.920630 0.920630 0.155125 O\n0.284370 0.284370 0.020120 O\n",
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{
"id": "mp-531184",
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Zr\n0.885673 0.359336 0.404701 Zr\n0.019028 0.473663 0.614327 Zr\n0.885673 0.026337 0.480972 Zr\n0.526337 0.385673 0.980972 Zr\n0.545365 0.519028 0.904701 Zr\n0.640664 0.595299 0.114327 Zr\n0.526337 0.640664 0.545365 Zr\n0.545365 0.526337 0.640664 Zr\n0.859336 0.973663 0.954635 Zr\n0.026337 0.480972 0.885673 Zr\n0.045365 0.404701 0.019028 Zr\n0.140664 0.614327 0.095299 Zr\n0.026337 0.045365 0.140664 Zr\n0.045365 0.140664 0.026337 Zr\n0.359336 0.454635 0.473663 Zr\n0.980972 0.954635 0.595299 Zr\n0.904701 0.859336 0.385673 Zr\n0.904701 0.545365 0.519028 Zr\n0.480972 0.095299 0.454635 Zr\n0.404701 0.885673 0.359336 Zr\n0.404701 0.019028 0.045365 Zr\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.052106 0.447894 0.750000 Cl\n0.731111 0.088776 0.103595 Cl\n0.411224 0.768889 0.396405 Cl\n0.731111 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0.604213 Cl\n0.978764 0.294923 0.373628 Cl\n0.578705 0.683841 0.705077 Cl\n0.126372 0.421295 0.605136 Cl\n0.088776 0.485181 0.357666 Cl\n0.604213 0.552106 0.802106 Cl\n0.578705 0.394864 0.873628 Cl\n0.705077 0.626372 0.021236 Cl\n0.683841 0.478764 0.105136 Cl\n0.642334 0.911224 0.514819 Cl\n0.642334 0.231111 0.127516 Cl\n0.794923 0.816159 0.921295 Cl\n0.126372 0.205077 0.521236 Cl\n0.816159 0.921295 0.794923 Cl\n0.197894 0.395787 0.447894 Cl\n0.750000 0.052106 0.447894 Cl\n0.750000 0.197894 0.302106 Cl\n0.302106 0.052106 0.104213 Cl\n0.683841 0.705077 0.578705 Cl\n0.078705 0.205077 0.183841 Cl\n0.705077 0.578705 0.683841 Cl\n0.588776 0.857666 0.985181 Cl\n0.078705 0.373628 0.894864 Cl\n0.183841 0.605136 0.978764 Cl\n0.205077 0.521236 0.126372 Cl\n0.794923 0.478764 0.873628 Cl\n0.816159 0.394864 0.021236 Cl\n0.921295 0.626372 0.105136 Cl\n0.411224 0.142334 0.014819 Cl\n0.294923 0.421295 0.316159 Cl\n0.921295 0.794923 0.816159 Cl\n0.316159 0.294923 0.421295 Cl\n0.697894 0.947894 0.895787 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Cl\n0.521236 0.894864 0.316159 Cl\n0.485181 0.627516 0.396405 Cl\n0.872484 0.014819 0.103595 Cl\n0.985181 0.588776 0.857666 Cl\n0.896405 0.268889 0.911224 Cl\n0.127516 0.642334 0.231111 Cl\n0.197894 0.302106 0.750000 Cl\n0.896405 0.127516 0.985181 Cl\n0.605136 0.978764 0.183841 Cl\n0.985181 0.896405 0.127516 Cl\n0.372484 0.603595 0.514819 Cl\n0.697894 0.250000 0.802106 Cl\n0.768889 0.872484 0.357666 Cl\n0.088776 0.103595 0.731111 Cl\n0.768889 0.396405 0.411224 Cl\n0.447894 0.750000 0.052106 Cl\n0.268889 0.857666 0.372484 Cl\n0.588776 0.231111 0.603595 Cl\n0.268889 0.911224 0.896405 Cl\n0.947894 0.552106 0.250000 Cl\n",
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},
{
"id": "mp-559583",
"created_at": "2022-09-04T14:40:34.214035Z",
"structure_string": "Bi4 P12 Pb16 O52\n1.0\n9.664040 0.000000 0.000000\n0.000000 10.227935 0.000000\n0.000000 0.000000 13.393094\nBi P Pb O\n4 12 16 52\ndirect\n0.709544 0.250000 0.225227 Bi\n0.290456 0.750000 0.774773 Bi\n0.209544 0.750000 0.274773 Bi\n0.790456 0.250000 0.725227 Bi\n0.430386 0.461701 0.326166 P\n0.930386 0.538299 0.173834 P\n0.069614 0.461701 0.826166 P\n0.590808 0.250000 0.013400 P\n0.090808 0.750000 0.486600 P\n0.930386 0.961701 0.173834 P\n0.909192 0.250000 0.513400 P\n0.430386 0.038299 0.326166 P\n0.409192 0.750000 0.986600 P\n0.569614 0.538299 0.673834 P\n0.069614 0.038299 0.826166 P\n0.569614 0.961701 0.673834 P\n0.138438 0.250000 0.271792 Pb\n0.199950 0.060926 0.565585 Pb\n0.300050 0.439074 0.065585 Pb\n0.527501 0.250000 0.512032 Pb\n0.972499 0.250000 0.012032 Pb\n0.800050 0.939074 0.434415 Pb\n0.800050 0.560926 0.434415 Pb\n0.361562 0.250000 0.771792 Pb\n0.699950 0.560926 0.934415 Pb\n0.472499 0.750000 0.487968 Pb\n0.861562 0.750000 0.728208 Pb\n0.638438 0.750000 0.228208 Pb\n0.699950 0.939074 0.934415 Pb\n0.027501 0.750000 0.987968 Pb\n0.300050 0.060926 0.065585 Pb\n0.199950 0.439074 0.565585 Pb\n0.884769 0.581094 0.066949 O\n0.837699 0.894277 0.252607 O\n0.127784 0.629895 0.417596 O\n0.569326 0.750000 0.006260 O\n0.085715 0.577287 0.186928 O\n0.414285 0.577287 0.686928 O\n0.416990 0.613912 0.314530 O\n0.916990 0.386088 0.185470 O\n0.372216 0.629895 0.917596 O\n0.872216 0.129895 0.582404 O\n0.830725 0.250000 0.413885 O\n0.884769 0.918906 0.066949 O\n0.330725 0.750000 0.086115 O\n0.069326 0.250000 0.493740 O\n0.115231 0.081094 0.933051 O\n0.162301 0.394277 0.747393 O\n0.914285 0.077287 0.813072 O\n0.585715 0.077287 0.313072 O\n0.327855 0.250000 0.603142 O\n0.914285 0.422713 0.813072 O\n0.115231 0.418906 0.933051 O\n0.172145 0.250000 0.103142 O\n0.337699 0.394277 0.247393 O\n0.162301 0.105723 0.747393 O\n0.372216 0.870105 0.917596 O\n0.827855 0.750000 0.896858 O\n0.583010 0.386088 0.685470 O\n0.085715 0.922713 0.186928 O\n0.615231 0.918906 0.566949 O\n0.430674 0.250000 0.993740 O\n0.384769 0.418906 0.433051 O\n0.627784 0.129895 0.082404 O\n0.384769 0.081094 0.433051 O\n0.930674 0.750000 0.506260 O\n0.662301 0.605723 0.752607 O\n0.583010 0.113912 0.685470 O\n0.669275 0.250000 0.913885 O\n0.916990 0.113912 0.185470 O\n0.627784 0.370105 0.082404 O\n0.083010 0.613912 0.814530 O\n0.083010 0.886088 0.814530 O\n0.337699 0.105723 0.247393 O\n0.615231 0.581094 0.566949 O\n0.662301 0.894277 0.752607 O\n0.872216 0.370105 0.582404 O\n0.672145 0.750000 0.396858 O\n0.585715 0.422713 0.313072 O\n0.837699 0.605723 0.252607 O\n0.169275 0.750000 0.586115 O\n0.416990 0.886088 0.314530 O\n0.414285 0.922713 0.686928 O\n0.127784 0.870105 0.417596 O\n",
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},
{
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"structure_string": "Gd1 P1 Pt1\n1.0\n2.078084 -3.599347 0.000000\n2.078084 3.599347 0.000000\n0.000000 0.000000 3.946905\nGd P Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.500000 P\n0.333333 0.666667 0.500000 Pt\n",
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},
{
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"structure_string": "Li4 Cr10 Si8 O28\n1.0\n-1.551701 -0.805221 5.336206\n10.418103 6.612578 5.387387\n-3.291753 7.333178 -0.028855\nLi Cr Si O\n4 10 8 28\ndirect\n0.173528 0.054580 0.401282 Li\n0.673418 0.554535 0.901257 Li\n0.326573 0.445473 0.098744 Li\n0.826459 0.945423 0.598736 Li\n0.499948 0.499960 0.500067 Cr\n0.882128 0.192188 0.618786 Cr\n0.381733 0.692691 0.117826 Cr\n0.618223 0.307327 0.882142 Cr\n0.117829 0.807842 0.381156 Cr\n0.000176 0.999978 0.999997 Cr\n0.380475 0.286171 0.424912 Cr\n0.880160 0.785557 0.924564 Cr\n0.119853 0.214410 0.075459 Cr\n0.619510 0.713831 0.575063 Cr\n0.377813 0.112852 0.743434 Si\n0.878189 0.612855 0.243200 Si\n0.121767 0.387152 0.756841 Si\n0.622236 0.887158 0.256534 Si\n0.689490 0.103520 0.291272 Si\n0.189274 0.603385 0.791449 Si\n0.810716 0.396621 0.208564 Si\n0.310524 0.896484 0.708711 Si\n0.800228 0.083750 0.483957 O\n0.299989 0.583765 0.984119 O\n0.699992 0.416227 0.015893 O\n0.199779 0.916258 0.516037 O\n0.603031 0.176107 0.777288 O\n0.103480 0.676076 0.277274 O\n0.896521 0.323933 0.722709 O\n0.397004 0.823907 0.222676 O\n0.530142 0.006910 0.264931 O\n0.029659 0.506898 0.765107 O\n0.970322 0.493110 0.234901 O\n0.469848 0.993093 0.735084 O\n0.240970 0.162003 0.562005 O\n0.741009 0.661820 0.061809 O\n0.258977 0.338176 0.938195 O\n0.759052 0.838009 0.437989 O\n0.931797 0.094858 0.175736 O\n0.431764 0.594565 0.676281 O\n0.568204 0.405436 0.323727 O\n0.068217 0.905120 0.824235 O\n0.499414 0.202124 0.242459 O\n0.999387 0.701955 0.742127 O\n0.000589 0.298043 0.257886 O\n0.500574 0.797878 0.757545 O\n0.185949 0.116368 0.894915 O\n0.685907 0.616266 0.394328 O\n0.314034 0.383708 0.605717 O\n0.814138 0.883643 0.105071 O\n",
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"id": "mp-1101709",
"created_at": "2022-09-04T14:40:34.248774Z",
"structure_string": "Na2 Fe24 O38\n1.0\n5.979905 -0.005753 0.009024\n-2.994951 5.190705 -0.007534\n0.031486 -0.013099 23.174218\nNa Fe O\n2 24 38\ndirect\n0.332481 0.670764 0.749776 Na\n0.671163 0.331193 0.249975 Na\n0.169060 0.832242 0.890541 Fe\n0.168006 0.831272 0.610082 Fe\n0.333002 0.666553 0.190602 Fe\n0.333691 0.667020 0.028960 Fe\n0.332747 0.665706 0.308373 Fe\n0.000263 0.000503 0.000091 Fe\n0.999493 0.999158 0.250133 Fe\n0.999347 0.999922 0.499833 Fe\n0.167921 0.336440 0.610083 Fe\n0.332351 0.666094 0.471384 Fe\n0.000156 0.000128 0.752274 Fe\n0.169827 0.338553 0.890730 Fe\n0.663157 0.831572 0.890833 Fe\n0.662500 0.830694 0.610021 Fe\n0.337596 0.168929 0.109869 Fe\n0.336677 0.167765 0.389664 Fe\n0.831782 0.663267 0.109840 Fe\n0.666093 0.331899 0.691592 Fe\n0.667972 0.335447 0.808951 Fe\n0.830642 0.661827 0.389763 Fe\n0.667506 0.333276 0.971337 Fe\n0.666049 0.333108 0.528425 Fe\n0.831925 0.169144 0.109637 Fe\n0.831022 0.167612 0.389753 Fe\n0.155260 0.845521 0.053245 O\n0.154008 0.844396 0.446206 O\n0.994971 0.497092 0.349066 O\n0.007756 0.505205 0.850280 O\n0.995412 0.497717 0.149808 O\n0.004064 0.501642 0.650543 O\n0.183090 0.815115 0.249715 O\n0.334329 0.666690 0.945479 O\n0.332572 0.666718 0.554977 O\n0.999896 0.000101 0.152927 O\n0.154643 0.309856 0.053388 O\n0.999384 0.999302 0.345999 O\n0.999374 0.999173 0.652708 O\n0.181364 0.368168 0.249643 O\n0.001056 0.001050 0.847309 O\n0.154815 0.309559 0.445992 O\n0.629943 0.815690 0.249733 O\n0.309232 0.154977 0.552970 O\n0.309844 0.157238 0.947344 O\n0.502690 0.496349 0.348726 O\n0.503256 0.497081 0.150134 O\n0.497831 0.505103 0.849881 O\n0.496815 0.501205 0.650411 O\n0.689389 0.843840 0.446089 O\n0.690712 0.846459 0.053384 O\n0.368219 0.179762 0.750476 O\n0.503030 0.005493 0.149978 O\n0.502041 0.003898 0.349077 O\n0.497283 0.994408 0.650455 O\n0.844752 0.691085 0.947267 O\n0.499144 0.997892 0.851130 O\n0.666052 0.332040 0.444343 O\n0.667259 0.333577 0.055133 O\n0.844183 0.689600 0.552963 O\n0.815460 0.632096 0.750466 O\n0.817838 0.184013 0.750419 O\n0.844542 0.154961 0.552849 O\n0.846061 0.156041 0.946970 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 4.6061943911315115,
"density_atomic": 0.08902181118875961,
"volume": 718.9249369943284,
"volume_molar": 6.764792447584339,
"formula_full": "Na2 Fe24 O38",
"formula_reduced": "NaFe12O19",
"formula_anonymous": "AB12C19",
"energy": -495.74726043,
"energy_per_atom": -7.74605094421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.49726043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 117.9995229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.505000Z",
"spacegroup": 36
}
]
}