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{
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{
"id": "mp-1224446",
"created_at": "2022-09-04T14:42:47.953746Z",
"structure_string": "Hf3 Ta1 Fe8\n1.0\n2.463213 -4.266409 0.000000\n2.463213 4.266409 0.000000\n0.000000 0.000000 7.996471\nHf Ta Fe\n3 1 8\ndirect\n0.333333 0.666667 0.439700 Hf\n0.333333 0.666667 0.062610 Hf\n0.666667 0.333333 0.935189 Hf\n0.666667 0.333333 0.562649 Ta\n0.000000 0.000000 0.500811 Fe\n0.000000 0.000000 0.999715 Fe\n0.167796 0.335592 0.747609 Fe\n0.167796 0.832204 0.747609 Fe\n0.664408 0.832204 0.747609 Fe\n0.831579 0.663158 0.252168 Fe\n0.831579 0.168421 0.252168 Fe\n0.336842 0.168421 0.252168 Fe\n",
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{
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"structure_string": "Be3 Cu1\n1.0\n0.000000 2.608114 2.608114\n2.608114 0.000000 2.608114\n2.608114 2.608114 0.000000\nBe Cu\n3 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.750000 0.750000 0.750000 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Cu\n",
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{
"id": "mp-1078669",
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"structure_string": "Np2 Te6\n1.0\n2.171534 -12.621323 0.000000\n2.171534 12.621323 0.000000\n0.000000 0.000000 4.337622\nNp Te\n2 6\ndirect\n0.167799 0.832201 0.250000 Np\n0.832201 0.167799 0.750000 Np\n0.924850 0.075150 0.250000 Te\n0.075150 0.924850 0.750000 Te\n0.575455 0.424545 0.250000 Te\n0.424545 0.575455 0.750000 Te\n0.296101 0.703899 0.250000 Te\n0.703899 0.296101 0.750000 Te\n",
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"formula_full": "Np2 Te6",
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},
{
"id": "mp-1234163",
"created_at": "2022-09-04T14:42:52.018730Z",
"structure_string": "Mg1 Mn6 P6 O24\n1.0\n8.164598 0.059213 -2.909775\n-3.632550 7.691050 -2.772973\n-0.094694 0.007549 8.996922\nMg Mn P O\n1 6 6 24\ndirect\n0.420852 0.599678 0.199003 Mg\n0.051235 0.464501 0.288067 Mn\n0.286555 0.071697 0.434941 Mn\n0.798697 0.938881 0.556790 Mn\n0.536091 0.771417 0.913398 Mn\n0.448083 0.213689 0.025927 Mn\n0.894287 0.535466 0.772536 Mn\n0.556749 0.380072 0.774900 P\n0.068635 0.294637 0.916606 P\n0.902581 0.096455 0.288614 P\n0.289281 0.854806 0.063931 P\n0.769276 0.573891 0.402391 P\n0.400993 0.794186 0.552269 P\n0.353476 0.284623 0.627305 O\n0.840984 0.634252 0.602519 O\n0.927635 0.601314 0.356168 O\n0.389784 0.732434 0.061370 O\n0.277845 0.354023 0.019132 O\n0.739679 0.002400 0.106368 O\n0.607724 0.868846 0.615616 O\n0.350261 0.969895 0.259613 O\n0.984112 0.100405 0.788461 O\n0.297430 0.646365 0.351672 O\n0.855617 0.057631 0.428645 O\n0.058641 0.049044 0.278222 O\n0.352931 0.706029 0.660313 O\n0.336415 0.939663 0.563329 O\n0.965592 0.297318 0.360783 O\n0.690124 0.708478 0.359667 O\n0.670610 0.339030 0.675695 O\n0.081585 0.747181 0.968780 O\n0.032561 0.403560 0.816467 O\n0.607384 0.398395 0.287944 O\n0.623645 0.578267 0.857986 O\n0.348866 0.962869 0.974408 O\n0.585490 0.311845 0.913485 O\n0.996004 0.321617 0.052962 O\n",
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"elements": [
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"P",
"O"
],
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"density": 2.7147591293362283,
"density_atomic": 0.06548232607919131,
"volume": 565.0379608576199,
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"formula_full": "Mg1 Mn6 P6 O24",
"formula_reduced": "MgMn6(PO4)6",
"formula_anonymous": "AB6C6D24",
"energy": -298.8740809599999,
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"spacegroup": 1
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{
"id": "mp-1213491",
"created_at": "2022-09-04T14:42:52.112021Z",
"structure_string": "Fe4 H4 N8 Cl20\n1.0\n0.000000 0.000000 -8.360215\n0.000000 -8.053962 0.000000\n-15.582892 0.000000 0.000000\nFe H N Cl\n4 4 8 20\ndirect\n0.759537 0.750000 0.907874 Fe\n0.240463 0.250000 0.092126 Fe\n0.259537 0.250000 0.592126 Fe\n0.740463 0.750000 0.407874 Fe\n0.592835 0.750000 0.943058 H\n0.407165 0.250000 0.056942 H\n0.092835 0.250000 0.556942 H\n0.907165 0.750000 0.443058 H\n0.722132 0.073804 0.645575 N\n0.277868 0.926195 0.354425 N\n0.222132 0.926195 0.854425 N\n0.277868 0.573805 0.354425 N\n0.777868 0.073804 0.145575 N\n0.722132 0.426196 0.645575 N\n0.777868 0.426196 0.145575 N\n0.222132 0.573805 0.854425 N\n0.882407 0.750000 0.025185 Cl\n0.117593 0.250000 0.974815 Cl\n0.382407 0.250000 0.474815 Cl\n0.617593 0.750000 0.525185 Cl\n0.675340 0.004136 0.908580 Cl\n0.324660 0.995864 0.091420 Cl\n0.175340 0.995864 0.591420 Cl\n0.324660 0.504136 0.091420 Cl\n0.824660 0.004136 0.408580 Cl\n0.675340 0.495864 0.908580 Cl\n0.824660 0.495864 0.408580 Cl\n0.175340 0.504136 0.591420 Cl\n0.271357 0.750000 0.870412 Cl\n0.728643 0.250000 0.129588 Cl\n0.771357 0.250000 0.629588 Cl\n0.228643 0.750000 0.370412 Cl\n0.832546 0.750000 0.776837 Cl\n0.167454 0.250000 0.223163 Cl\n0.332546 0.250000 0.723163 Cl\n0.667454 0.750000 0.276837 Cl\n",
"nsites": 36,
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"elements": [
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],
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"density": 1.6594071350339856,
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"volume": 1049.2405907156533,
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"formula_full": "Fe4 H4 N8 Cl20",
"formula_reduced": "FeHN2Cl5",
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"energy": -142.43885880000002,
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"spacegroup": 62
},
{
"id": "mp-1101754",
"created_at": "2022-09-04T14:42:52.128704Z",
"structure_string": "Ti4 H7\n1.0\n4.405866 0.000000 0.000000\n0.000000 4.405866 0.000000\n0.000000 0.000000 4.405866\nTi H\n4 7\ndirect\n0.254270 0.745730 0.745730 Ti\n0.745730 0.254270 0.745730 Ti\n0.745730 0.745730 0.254270 Ti\n0.254270 0.254270 0.254270 Ti\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
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"volume": 85.52515169326797,
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"formula_full": "Ti4 H7",
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{
"id": "mp-768475",
"created_at": "2022-09-04T14:42:47.554905Z",
"structure_string": "Li24 Ti7 Cr5 O36\n1.0\n5.063057 0.000000 0.000000\n0.791430 9.776687 0.000000\n2.481848 1.985902 13.048410\nLi Ti Cr O\n24 7 5 36\ndirect\n0.673742 0.001178 0.166050 Li\n0.567337 0.000664 0.388756 Li\n0.250123 0.749870 0.750149 Li\n0.581958 0.749900 0.084077 Li\n0.064807 0.498552 0.887918 Li\n0.395095 0.501853 0.219406 Li\n0.161810 0.500030 0.666612 Li\n0.504212 0.500640 0.000512 Li\n0.270841 0.499698 0.448323 Li\n0.085818 0.250242 0.584325 Li\n0.998497 0.000346 0.499120 Li\n0.766335 0.001556 0.945644 Li\n0.096800 0.998943 0.279177 Li\n0.901077 0.001778 0.721733 Li\n0.229482 0.998712 0.054893 Li\n0.916125 0.750214 0.416179 Li\n0.729771 0.498965 0.551980 Li\n0.836472 0.498977 0.332404 Li\n0.602972 0.499713 0.780247 Li\n0.933859 0.499773 0.112788 Li\n0.416850 0.249707 0.916629 Li\n0.331071 0.998650 0.832817 Li\n0.749698 0.250129 0.249688 Li\n0.437131 0.999325 0.611634 Li\n0.467305 0.754352 0.306881 Ti\n0.198319 0.245845 0.361288 Ti\n0.301456 0.253299 0.138618 Ti\n0.698676 0.752139 0.859316 Ti\n0.808811 0.750207 0.635347 Ti\n0.526570 0.250873 0.693443 Ti\n0.142147 0.745524 0.974277 Ti\n0.855909 0.250874 0.025814 Cr\n0.362826 0.748524 0.528666 Cr\n0.975232 0.248023 0.807336 Cr\n0.022805 0.749501 0.194367 Cr\n0.642898 0.251002 0.473050 Cr\n0.927322 0.861519 0.074497 O\n0.721105 0.635992 0.215570 O\n0.425535 0.363898 0.571993 O\n0.502191 0.362259 0.358159 O\n0.615622 0.365843 0.118772 O\n0.260321 0.862480 0.406462 O\n0.217705 0.133212 0.714643 O\n0.336367 0.138527 0.478237 O\n0.556199 0.135110 0.047294 O\n0.999935 0.864022 0.856534 O\n0.126828 0.863821 0.615700 O\n0.329590 0.862462 0.189675 O\n0.402545 0.135161 0.262626 O\n0.832605 0.636402 0.977691 O\n0.043522 0.633211 0.547832 O\n0.164457 0.637866 0.308694 O\n0.904590 0.636491 0.762290 O\n0.243839 0.636208 0.095791 O\n0.758717 0.360743 0.907860 O\n0.096047 0.364100 0.237574 O\n0.834210 0.362323 0.692082 O\n0.943407 0.364433 0.452828 O\n0.163973 0.361806 0.021496 O\n0.595687 0.863821 0.736381 O\n0.670871 0.138123 0.810707 O\n0.883667 0.134607 0.380756 O\n0.998378 0.138059 0.140981 O\n0.451327 0.866098 0.951753 O\n0.671202 0.863855 0.522174 O\n0.783515 0.865992 0.285520 O\n0.739989 0.137922 0.592567 O\n0.380462 0.633839 0.881926 O\n0.493262 0.637502 0.641458 O\n0.568034 0.638606 0.431205 O\n0.277722 0.364979 0.785539 O\n0.074417 0.139130 0.925269 O\n",
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"volume": 645.8952974772271,
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"formula_full": "Li24 Ti7 Cr5 O36",
"formula_reduced": "Li24Ti7Cr5O36",
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}
]
}