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{
"id": "mp-1096357",
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"structure_string": "Ta1 Mn2 Ga1\n1.0\n-4.773255 6.280598 7.153424\n4.773255 -6.280598 7.153424\n4.773255 6.280598 -7.153424\nTa Mn Ga\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.262454 0.262454 Mn\n0.000000 0.737546 0.737546 Mn\n0.000000 0.000000 0.000000 Ga\n",
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{
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"structure_string": "La14 Mn13 O42\n1.0\n6.207212 -7.428968 0.000000\n6.207212 7.428968 0.000000\n-2.683986 0.000000 9.301358\nLa Mn O\n14 13 42\ndirect\n0.320723 0.036838 0.893446 La\n0.679277 0.963162 0.106554 La\n0.036838 0.893446 0.320723 La\n0.106554 0.679277 0.963162 La\n0.467464 0.605452 0.193188 La\n0.731307 0.731307 0.731307 La\n0.394548 0.806812 0.532536 La\n0.893446 0.320723 0.036838 La\n0.532536 0.394548 0.806812 La\n0.806812 0.532536 0.394548 La\n0.193188 0.467464 0.605452 La\n0.268693 0.268693 0.268693 La\n0.605452 0.193188 0.467464 La\n0.963162 0.106554 0.679277 La\n0.642855 0.071052 0.786540 Mn\n0.000000 0.000000 0.000000 Mn\n0.714922 0.860664 0.428211 Mn\n0.786540 0.642855 0.071052 Mn\n0.428211 0.714922 0.860664 Mn\n0.357145 0.928948 0.213460 Mn\n0.071052 0.786540 0.642855 Mn\n0.139336 0.571789 0.285078 Mn\n0.213460 0.357145 0.928948 Mn\n0.860664 0.428211 0.714922 Mn\n0.928948 0.213460 0.357145 Mn\n0.571789 0.285078 0.139336 Mn\n0.285078 0.139336 0.571789 Mn\n0.803193 0.029078 0.923235 O\n0.029078 0.923235 0.803193 O\n0.196807 0.970922 0.076765 O\n0.788194 0.055179 0.404608 O\n0.508277 0.912822 0.835622 O\n0.923235 0.803193 0.029078 O\n0.744081 0.781323 0.231655 O\n0.312492 0.065024 0.374364 O\n0.835622 0.508277 0.912822 O\n0.404608 0.788194 0.055179 O\n0.687508 0.934976 0.625636 O\n0.652512 0.483799 0.120012 O\n0.218677 0.768345 0.255919 O\n0.625636 0.687508 0.934976 O\n0.912822 0.835622 0.508277 O\n0.055179 0.404608 0.788194 O\n0.944821 0.595392 0.211806 O\n0.516201 0.879988 0.347488 O\n0.347488 0.516201 0.879988 O\n0.211806 0.944821 0.595392 O\n0.164378 0.491723 0.087178 O\n0.120012 0.652512 0.483799 O\n0.934976 0.625636 0.687508 O\n0.326126 0.549705 0.362043 O\n0.076765 0.196807 0.970922 O\n0.768345 0.255919 0.218677 O\n0.231655 0.744081 0.781323 O\n0.374364 0.312492 0.065024 O\n0.673874 0.450295 0.637957 O\n0.065024 0.374364 0.312492 O\n0.637957 0.673874 0.450295 O\n0.595392 0.211806 0.944821 O\n0.879988 0.347488 0.516201 O\n0.450295 0.637957 0.673874 O\n0.970922 0.076765 0.196807 O\n0.549705 0.362043 0.326126 O\n0.362043 0.326126 0.549705 O\n0.781323 0.231655 0.744081 O\n0.087178 0.164378 0.491723 O\n0.491723 0.087178 0.164378 O\n0.255919 0.218677 0.768345 O\n0.483799 0.120012 0.652512 O\n",
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"formula_full": "La14 Mn13 O42",
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"spacegroup": 148
},
{
"id": "mp-780864",
"created_at": "2022-09-04T14:46:42.518027Z",
"structure_string": "Li4 Mn8 P8 H20 O44\n1.0\n9.803166 0.000000 0.000000\n0.000000 9.139333 0.000000\n0.000000 6.962220 9.574784\nLi Mn P H O\n4 8 8 20 44\ndirect\n0.696571 0.442484 0.013566 Li\n0.803429 0.442484 0.513566 Li\n0.196571 0.557516 0.486434 Li\n0.303429 0.557516 0.986434 Li\n0.720582 0.709171 0.087646 Mn\n0.920924 0.038999 0.094048 Mn\n0.220582 0.290829 0.412354 Mn\n0.420924 0.961001 0.405952 Mn\n0.579076 0.038999 0.594048 Mn\n0.779418 0.709171 0.587646 Mn\n0.079076 0.961001 0.905952 Mn\n0.279418 0.290829 0.912354 Mn\n0.024871 0.645428 0.219092 P\n0.157836 0.178607 0.204094 P\n0.524871 0.354572 0.280908 P\n0.657836 0.821393 0.295906 P\n0.342164 0.178607 0.704094 P\n0.475129 0.645428 0.719092 P\n0.842164 0.821393 0.795906 P\n0.975129 0.354572 0.780908 P\n0.454035 0.842202 0.037448 H\n0.346071 0.669646 0.208705 H\n0.223625 0.954211 0.076179 H\n0.497818 0.083157 0.118104 H\n0.846071 0.330354 0.291295 H\n0.894690 0.181219 0.271462 H\n0.394690 0.818781 0.228538 H\n0.997818 0.916843 0.381896 H\n0.723625 0.045789 0.423821 H\n0.954035 0.157798 0.462552 H\n0.045965 0.842202 0.537448 H\n0.276375 0.954211 0.576179 H\n0.002182 0.083157 0.618104 H\n0.605310 0.181219 0.771462 H\n0.105310 0.818781 0.728538 H\n0.153929 0.669646 0.708705 H\n0.502182 0.916843 0.881896 H\n0.776375 0.045789 0.923821 H\n0.653929 0.330354 0.791295 H\n0.545965 0.157798 0.962552 H\n0.098361 0.716640 0.078098 O\n0.479977 0.173974 0.018478 O\n0.341476 0.800969 0.166400 O\n0.220030 0.319881 0.056111 O\n0.166364 0.060027 0.999957 O\n0.641273 0.717266 0.230756 O\n0.625161 0.475451 0.156978 O\n0.891166 0.547339 0.233950 O\n0.391166 0.452661 0.266050 O\n0.125161 0.524549 0.343022 O\n0.008063 0.132436 0.189038 O\n0.141273 0.282734 0.269244 O\n0.740900 0.995135 0.207885 O\n0.493653 0.197760 0.267899 O\n0.841476 0.199031 0.333600 O\n0.993653 0.802240 0.232101 O\n0.240900 0.004865 0.292115 O\n0.508063 0.867564 0.310962 O\n0.598361 0.283360 0.421902 O\n0.020023 0.173974 0.518478 O\n0.279970 0.319881 0.556111 O\n0.333636 0.060027 0.499957 O\n0.666364 0.939973 0.500043 O\n0.720030 0.680119 0.443889 O\n0.979977 0.826026 0.481522 O\n0.401639 0.716640 0.578098 O\n0.491937 0.132436 0.689038 O\n0.759100 0.995135 0.707885 O\n0.006347 0.197760 0.767899 O\n0.158524 0.800969 0.666400 O\n0.506347 0.802240 0.732101 O\n0.259100 0.004865 0.792115 O\n0.858727 0.717266 0.730756 O\n0.991937 0.867564 0.810962 O\n0.874839 0.475451 0.656978 O\n0.608834 0.547339 0.733950 O\n0.108834 0.452661 0.766050 O\n0.374839 0.524549 0.843022 O\n0.358727 0.282734 0.769244 O\n0.833636 0.939973 0.000043 O\n0.779970 0.680119 0.943889 O\n0.658524 0.199031 0.833600 O\n0.520023 0.826026 0.981522 O\n0.901639 0.283360 0.921902 O\n",
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"elements": [
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"formula_full": "Li4 Mn8 P8 H20 O44",
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},
{
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"created_at": "2022-09-04T14:42:12.823949Z",
"structure_string": "Sr2 U2 I12\n1.0\n6.996144 4.085125 0.000000\n-6.996144 4.085125 0.000000\n0.000000 3.104244 15.008370\nSr U I\n2 2 12\ndirect\n0.084384 0.915616 0.250000 Sr\n0.915616 0.084384 0.750000 Sr\n0.418254 0.581746 0.250000 U\n0.581746 0.418254 0.750000 U\n0.319875 0.462043 0.633398 I\n0.462043 0.319875 0.133398 I\n0.235128 0.078128 0.869218 I\n0.078128 0.235128 0.369218 I\n0.171074 0.639625 0.128422 I\n0.639625 0.171074 0.628422 I\n0.360375 0.828926 0.371578 I\n0.828926 0.360375 0.871578 I\n0.764872 0.921872 0.130782 I\n0.921872 0.764872 0.630782 I\n0.537957 0.680125 0.866602 I\n0.680125 0.537957 0.366602 I\n",
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{
"id": "mp-677054",
"created_at": "2022-09-04T14:46:08.131079Z",
"structure_string": "Ag12 Sb12 O36\n1.0\n8.102397 0.000000 0.000000\n-2.762231 7.877844 0.000000\n-0.080145 -0.218047 13.440670\nAg Sb O\n12 12 36\ndirect\n0.158908 0.493603 0.499314 Ag\n0.552724 0.551938 0.355003 Ag\n0.955881 0.043390 0.074106 Ag\n0.843623 0.844716 0.841584 Ag\n0.797191 0.783384 0.209546 Ag\n0.324305 0.022546 0.997303 Ag\n0.523733 0.750230 0.539416 Ag\n0.304795 0.302982 0.701432 Ag\n0.628699 0.465750 0.556861 Ag\n0.008051 0.367545 0.989487 Ag\n0.492722 0.103458 0.493758 Ag\n0.999242 0.721755 0.016609 Ag\n0.662100 0.319299 0.163197 Sb\n0.091143 0.575893 0.248760 Sb\n0.160927 0.827614 0.667840 Sb\n0.422636 0.582701 0.078282 Sb\n0.067116 0.904642 0.416474 Sb\n0.587727 0.090616 0.753653 Sb\n0.410474 0.910117 0.248455 Sb\n0.913831 0.074608 0.579836 Sb\n0.586474 0.424468 0.916145 Sb\n0.834504 0.173001 0.330888 Sb\n0.918031 0.416354 0.748020 Sb\n0.342278 0.677499 0.829205 Sb\n0.052599 0.378390 0.336682 O\n0.692437 0.307418 0.017307 O\n0.677707 0.318634 0.313664 O\n0.878611 0.534738 0.162229 O\n0.524424 0.473229 0.184714 O\n0.557863 0.885509 0.834235 O\n0.967051 0.682400 0.347904 O\n0.186856 0.473881 0.135944 O\n0.178590 0.797448 0.521088 O\n0.178443 0.805092 0.177932 O\n0.185476 0.821563 0.818391 O\n0.839297 0.853298 0.498007 O\n0.326922 0.676583 0.317615 O\n0.302478 0.007822 0.356999 O\n0.374876 0.045323 0.664960 O\n0.532019 0.803003 0.148622 O\n0.009497 0.968069 0.691315 O\n0.969109 0.014804 0.309029 O\n0.468787 0.194388 0.853709 O\n0.620028 0.963274 0.333518 O\n0.681294 0.986396 0.641215 O\n0.676766 0.321111 0.683882 O\n0.131292 0.117766 0.501236 O\n0.826036 0.181576 0.178888 O\n0.364614 0.369826 0.994376 O\n0.824622 0.191064 0.818320 O\n0.809610 0.192330 0.477364 O\n0.825029 0.529608 0.859690 O\n0.028195 0.307714 0.640899 O\n0.450883 0.107347 0.157523 O\n0.490765 0.533063 0.806436 O\n0.134818 0.460267 0.828875 O\n0.650484 0.640918 0.999512 O\n0.324136 0.687676 0.676345 O\n0.314361 0.697307 0.976293 O\n0.950916 0.615056 0.664107 O\n",
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"formula_full": "Ag12 Sb12 O36",
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{
"id": "mp-1048770",
"created_at": "2022-09-04T14:40:26.845037Z",
"structure_string": "Ca4 Be12 Co8 Si12 O48\n1.0\n7.546113 0.000000 0.000000\n0.000000 8.109612 0.000000\n0.000000 8.107358 14.019600\nCa Be Co Si O\n4 12 8 12 48\ndirect\n0.002480 0.000550 0.251857 Ca\n0.502480 0.999450 0.248143 Ca\n0.997520 0.999450 0.748143 Ca\n0.497520 0.000550 0.751857 Ca\n0.658408 0.653471 0.766403 Be\n0.837786 0.031015 0.408342 Be\n0.337786 0.968985 0.091658 Be\n0.162214 0.968985 0.591658 Be\n0.662214 0.031015 0.908342 Be\n0.341495 0.684979 0.422018 Be\n0.841495 0.315021 0.077982 Be\n0.658505 0.315021 0.577982 Be\n0.158505 0.684979 0.922018 Be\n0.841592 0.653471 0.266403 Be\n0.341592 0.346529 0.233597 Be\n0.158408 0.346529 0.733597 Be\n0.037505 0.660952 0.091053 Co\n0.462495 0.660952 0.591053 Co\n0.962495 0.339048 0.908947 Co\n0.537505 0.339048 0.408947 Co\n0.954654 0.329104 0.426829 Co\n0.454654 0.670896 0.073171 Co\n0.045346 0.670896 0.573171 Co\n0.545346 0.329104 0.926829 Co\n0.271194 0.652240 0.766866 Si\n0.771194 0.347760 0.733134 Si\n0.728806 0.347760 0.233134 Si\n0.228806 0.652240 0.266866 Si\n0.766751 0.685070 0.925840 Si\n0.266751 0.314930 0.574160 Si\n0.233249 0.314930 0.074160 Si\n0.733249 0.685070 0.425840 Si\n0.264841 0.039347 0.907169 Si\n0.764841 0.960653 0.592831 Si\n0.735159 0.960653 0.092831 Si\n0.235159 0.039347 0.407169 Si\n0.375648 0.204417 0.042593 O\n0.464763 0.599824 0.820092 O\n0.964763 0.400176 0.679908 O\n0.535237 0.400176 0.179908 O\n0.035237 0.599824 0.320092 O\n0.964533 0.727775 0.953500 O\n0.464533 0.272225 0.546500 O\n0.035467 0.272225 0.046500 O\n0.535467 0.727775 0.453500 O\n0.464817 0.134222 0.885368 O\n0.964817 0.865778 0.614632 O\n0.535183 0.865778 0.114632 O\n0.375095 0.217795 0.350261 O\n0.875095 0.782205 0.149739 O\n0.624905 0.782205 0.649739 O\n0.124905 0.217795 0.850261 O\n0.875648 0.795583 0.457407 O\n0.035183 0.134222 0.385368 O\n0.124352 0.204417 0.542593 O\n0.624352 0.795583 0.957407 O\n0.731879 0.094918 0.476176 O\n0.877223 0.413603 0.146401 O\n0.622777 0.413603 0.646401 O\n0.122777 0.586397 0.853599 O\n0.757936 0.119535 0.804715 O\n0.257936 0.880465 0.695285 O\n0.242064 0.880465 0.195285 O\n0.742064 0.119535 0.304715 O\n0.756920 0.771178 0.809976 O\n0.256920 0.228822 0.690024 O\n0.243080 0.228822 0.190024 O\n0.743080 0.771178 0.309976 O\n0.251309 0.894450 0.863717 O\n0.751309 0.105550 0.636283 O\n0.748691 0.105550 0.136283 O\n0.248691 0.894450 0.363717 O\n0.752827 0.449174 0.800305 O\n0.252827 0.550826 0.699695 O\n0.247173 0.550826 0.199695 O\n0.747173 0.449174 0.300305 O\n0.732409 0.453099 0.978512 O\n0.232409 0.546901 0.521488 O\n0.267591 0.546901 0.021488 O\n0.767591 0.453099 0.478512 O\n0.768121 0.094918 0.976176 O\n0.268121 0.905082 0.523824 O\n0.231879 0.905082 0.023824 O\n0.377223 0.586397 0.353599 O\n",
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"volume": 857.9441220855318,
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"formula_full": "Ca4 Be12 Co8 Si12 O48",
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"volume_molar": 6.008398213348296,
"formula_full": "Mn8 Ge2 P8 H24 O44",
"formula_reduced": "Mn4GeP4(H6O11)2",
"formula_anonymous": "AB4C4D12E22",
"energy": -595.89113858,
"energy_per_atom": -6.9289667276744185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.31913858,
"band_gap": 3.3033,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0964928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.375000Z",
"spacegroup": 14
}
]
}