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{
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{
"id": "mp-1224826",
"created_at": "2022-09-04T14:46:34.000718Z",
"structure_string": "Ga1 Fe2\n1.0\n1.326508 -2.297579 0.000000\n1.326508 2.297579 0.000000\n0.000000 0.000000 6.339092\nGa Fe\n1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.333333 0.666667 0.666560 Fe\n0.666667 0.333333 0.333440 Fe\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Fe-Ga",
"density": 7.796148908407959,
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"volume": 38.640023071419535,
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"formula_full": "Ga1 Fe2",
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{
"id": "mp-755207",
"created_at": "2022-09-04T14:46:33.637927Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n2.663360 5.166067 0.000000\n-2.663360 5.166067 0.000000\n0.000000 2.692569 6.689477\nLi Fe O F\n2 4 4 6\ndirect\n0.000404 0.992548 0.251932 Li\n0.007452 0.999596 0.748068 Li\n0.373632 0.389363 0.449994 Fe\n0.397597 0.364979 0.950763 Fe\n0.610637 0.626368 0.550006 Fe\n0.635021 0.602403 0.049237 Fe\n0.283286 0.546236 0.689994 O\n0.557304 0.273032 0.189184 O\n0.453764 0.716714 0.310006 O\n0.726968 0.442696 0.810816 O\n0.961067 0.640187 0.409504 F\n0.359813 0.038933 0.590496 F\n0.651792 0.952453 0.911270 F\n0.047547 0.348208 0.088730 F\n0.809926 0.190074 0.500000 F\n0.201519 0.798481 0.000000 F\n",
"nsites": 16,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.745818160217326,
"density_atomic": 0.08691763780653322,
"volume": 184.08231520987505,
"volume_molar": 6.9285600851284785,
"formula_full": "Li2 Fe4 O4 F6",
"formula_reduced": "LiFe2O2F3",
"formula_anonymous": "AB2C2D3",
"energy": -105.43978558,
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"updated_at": "2021-11-28T01:37:31.384000Z",
"spacegroup": 5
},
{
"id": "mp-781628",
"created_at": "2022-09-04T14:46:33.927566Z",
"structure_string": "Li7 Mn8 B8 O24\n1.0\n-5.227844 0.000000 0.000000\n-0.114269 -9.114916 0.000000\n2.437811 4.177514 10.470299\nLi Mn B O\n7 8 8 24\ndirect\n0.020252 0.992913 0.837580 Li\n0.206911 0.219606 0.580878 Li\n0.523870 0.491159 0.836928 Li\n0.470071 0.462744 0.097936 Li\n0.708568 0.707900 0.573837 Li\n0.726966 0.750059 0.334383 Li\n0.959827 0.955181 0.078216 Li\n0.030698 0.342811 0.873366 Mn\n0.235103 0.563852 0.618453 Mn\n0.250698 0.952297 0.363021 Mn\n0.523255 0.845638 0.866693 Mn\n0.457523 0.139204 0.124067 Mn\n0.729772 0.055875 0.618301 Mn\n0.782886 0.408469 0.369836 Mn\n0.975332 0.647580 0.119501 Mn\n0.030588 0.682609 0.873162 B\n0.239896 0.895134 0.624409 B\n0.259560 0.618466 0.375240 B\n0.534163 0.187187 0.879279 B\n0.471657 0.812805 0.124219 B\n0.735876 0.385767 0.622454 B\n0.763661 0.110574 0.378038 B\n0.969888 0.309389 0.128175 B\n0.026097 0.143015 0.397326 O\n0.260223 0.646507 0.827539 O\n0.106281 0.720625 0.329909 O\n0.401726 0.077227 0.908345 O\n0.131255 0.520200 0.417812 O\n0.440009 0.335828 0.901849 O\n0.064387 0.166652 0.114829 O\n0.323837 0.008599 0.583607 O\n0.083935 0.416222 0.089648 O\n0.417211 0.790852 0.656007 O\n0.226129 0.849124 0.153004 O\n0.487007 0.394481 0.644270 O\n0.527180 0.614672 0.385898 O\n0.761418 0.149330 0.832541 O\n0.587392 0.207802 0.334702 O\n0.906505 0.573803 0.906886 O\n0.661950 0.987907 0.404522 O\n0.926847 0.826149 0.886681 O\n0.588673 0.682947 0.140756 O\n0.825506 0.483286 0.565313 O\n0.595832 0.910718 0.081108 O\n0.907381 0.284915 0.659476 O\n0.738211 0.349356 0.178820 O\n0.984548 0.884509 0.638145 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1903348838815844,
"density_atomic": 0.09420272885823971,
"volume": 498.9239756602763,
"volume_molar": 6.392745553117017,
"formula_full": "Li7 Mn8 B8 O24",
"formula_reduced": "Li7Mn8(BO3)8",
"formula_anonymous": "A7B8C8D24",
"energy": -375.91662626,
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"updated_at": "2021-11-28T01:37:32.374000Z",
"spacegroup": 1
},
{
"id": "mp-1027957",
"created_at": "2022-09-04T14:46:33.642545Z",
"structure_string": "K1 Mg14 Zn1\n1.0\n6.495296 -0.000000 0.000000\n-3.247648 5.625090 -0.000000\n0.000000 0.000000 10.507745\nK Mg Zn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 K\n0.163139 0.831569 0.125000 Mg\n0.174164 0.837082 0.625000 Mg\n0.668431 0.336861 0.125000 Mg\n0.662918 0.325836 0.625000 Mg\n0.668431 0.831569 0.125000 Mg\n0.662918 0.837082 0.625000 Mg\n0.335267 0.164733 0.357694 Mg\n0.335267 0.164733 0.892306 Mg\n0.335267 0.670536 0.357694 Mg\n0.335267 0.670536 0.892306 Mg\n0.829464 0.164733 0.357694 Mg\n0.829464 0.164733 0.892306 Mg\n0.833333 0.666667 0.379628 Mg\n0.833333 0.666667 0.870372 Mg\n0.166667 0.333333 0.125000 Zn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Zn"
],
"chemical_system": "K-Mg-Zn",
"density": 1.923772729220805,
"density_atomic": 0.04167561669939778,
"volume": 383.9175342120661,
"volume_molar": 14.45003394535736,
"formula_full": "K1 Mg14 Zn1",
"formula_reduced": "KMg14Zn",
"formula_anonymous": "ABC14",
"energy": -23.15644094,
"energy_per_atom": -1.44727755875,
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"total_magnetization": 1.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.521000Z",
"spacegroup": 187
},
{
"id": "mp-1219785",
"created_at": "2022-09-04T14:46:33.956646Z",
"structure_string": "Pr1 Sm1 Co17\n1.0\n4.187030 2.417382 4.045031\n-4.187030 2.417382 4.045031\n0.000000 -4.834765 4.045031\nPr Sm Co\n1 1 17\ndirect\n0.654598 0.654598 0.654598 Pr\n0.344075 0.344075 0.344075 Sm\n0.284239 0.715492 0.000722 Co\n0.715492 0.000722 0.284239 Co\n0.000722 0.284239 0.715492 Co\n0.284239 0.000722 0.715492 Co\n0.000722 0.715492 0.284239 Co\n0.715492 0.284239 0.000722 Co\n0.343296 0.343296 0.851640 Co\n0.343296 0.851640 0.343296 Co\n0.851640 0.343296 0.343296 Co\n0.655685 0.655685 0.148523 Co\n0.655685 0.148523 0.655685 Co\n0.148523 0.655685 0.655685 Co\n0.000978 0.000978 0.499525 Co\n0.000978 0.499525 0.000978 Co\n0.499525 0.000978 0.000978 Co\n0.904376 0.904376 0.904376 Co\n0.096439 0.096439 0.096439 Co\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Sm",
"Co"
],
"chemical_system": "Co-Pr-Sm",
"density": 8.74112686608848,
"density_atomic": 0.07734443651534693,
"volume": 245.65438518942418,
"volume_molar": 7.78613308379985,
"formula_full": "Pr1 Sm1 Co17",
"formula_reduced": "PrSmCo17",
"formula_anonymous": "ABC17",
"energy": -131.31881695,
"energy_per_atom": -6.911516681578948,
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"updated_at": "2021-11-28T01:37:38.097000Z",
"spacegroup": 160
},
{
"id": "mp-1077659",
"created_at": "2022-09-04T14:46:33.980588Z",
"structure_string": "Sr5 Ca3 Ti5 Mn3 O24\n1.0\n7.766266 0.000000 0.000000\n0.001614 7.800707 0.000000\n0.001481 0.000647 7.806253\nSr Ca Ti Mn O\n5 3 5 3 24\ndirect\n0.754833 0.248224 0.751567 Sr\n0.754789 0.248226 0.248359 Sr\n0.245213 0.248428 0.751675 Sr\n0.245352 0.248134 0.248313 Sr\n0.245012 0.751712 0.751935 Sr\n0.757514 0.752869 0.753240 Ca\n0.758447 0.752806 0.246591 Ca\n0.241774 0.752997 0.247050 Ca\n0.999155 0.504295 0.498518 Ti\n0.501525 0.997532 0.000812 Ti\n0.501396 0.997365 0.499176 Ti\n0.501469 0.502475 0.000876 Ti\n0.500808 0.502667 0.499085 Ti\n0.999823 0.998421 0.000461 Mn\n0.999664 0.998992 0.499354 Mn\n0.999613 0.502087 0.000345 Mn\n0.753071 0.994538 0.000832 O\n0.753157 0.994769 0.499080 O\n0.753145 0.505200 0.000872 O\n0.750963 0.504134 0.499065 O\n0.246730 0.995956 0.002465 O\n0.246716 0.996093 0.497717 O\n0.246601 0.504032 0.002358 O\n0.248811 0.503437 0.498231 O\n0.000005 0.250478 0.000378 O\n0.999340 0.246982 0.499100 O\n0.995382 0.749429 0.004241 O\n0.997639 0.752698 0.497829 O\n0.500728 0.249628 0.000830 O\n0.500756 0.249611 0.499173 O\n0.501666 0.750243 0.001807 O\n0.501615 0.750044 0.498315 O\n0.995296 0.994702 0.749576 O\n0.999953 0.991255 0.250505 O\n0.997276 0.504413 0.752970 O\n0.999202 0.505668 0.247180 O\n0.501978 0.996158 0.750357 O\n0.500864 0.995200 0.249671 O\n0.501872 0.503633 0.750276 O\n0.500845 0.504470 0.249816 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.727771967371954,
"density_atomic": 0.0845806739910232,
"volume": 472.9212728222681,
"volume_molar": 7.119996183335153,
"formula_full": "Sr5 Ca3 Ti5 Mn3 O24",
"formula_reduced": "Sr5Ca3Ti5Mn3O24",
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},
{
"id": "mp-1216714",
"created_at": "2022-09-04T14:46:33.986374Z",
"structure_string": "Ti2 Nb2 Al2 C2\n1.0\n1.551627 -2.687497 0.000000\n1.551627 2.687497 0.000000\n0.000000 0.000000 13.833472\nTi Nb Al C\n2 2 2 2\ndirect\n0.666667 0.333333 0.917605 Ti\n0.333333 0.666667 0.082395 Ti\n0.333333 0.666667 0.409969 Nb\n0.666667 0.333333 0.590031 Nb\n0.333333 0.666667 0.754383 Al\n0.666667 0.333333 0.245617 Al\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
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],
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"density": 5.17474816636287,
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"volume": 115.37096025549205,
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"formula_full": "Ti2 Nb2 Al2 C2",
"formula_reduced": "TiNbAlC",
"formula_anonymous": "ABCD",
"energy": -66.77860288,
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{
"id": "mp-1094478",
"created_at": "2022-09-04T14:46:33.990953Z",
"structure_string": "Mg2 Zn6\n1.0\n2.857983 -4.950172 0.000000\n2.857983 4.950172 0.000000\n0.000000 0.000000 4.611586\nMg Zn\n2 6\ndirect\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.250000 Mg\n0.678146 0.839073 0.750000 Zn\n0.160927 0.321854 0.750000 Zn\n0.160927 0.839073 0.750000 Zn\n0.839073 0.678146 0.250000 Zn\n0.839073 0.160927 0.250000 Zn\n0.321854 0.160927 0.250000 Zn\n",
"nsites": 8,
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],
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"volume": 130.48489433430672,
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"formula_full": "Mg2 Zn6",
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"formula_anonymous": "AB3",
"energy": -11.28228419,
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"updated_at": "2021-11-28T01:37:32.787000Z",
"spacegroup": 194
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{
"id": "mp-5323",
"created_at": "2022-09-04T14:46:33.991697Z",
"structure_string": "Ce1 Al1 O3\n1.0\n3.786162 0.000000 0.000000\n0.000000 3.786162 0.000000\n0.000000 0.000000 3.786162\nCe Al O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
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"density": 6.580870228140167,
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"volume": 54.27471817893961,
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"formula_full": "Ce1 Al1 O3",
"formula_reduced": "CeAlO3",
"formula_anonymous": "ABC3",
"energy": -42.53441397,
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{
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{
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{
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}