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{
"id": "mp-1218243",
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"structure_string": "Sr2 La4 Mn4 O14\n1.0\n3.939983 0.000160 0.000003\n0.000160 3.940028 0.000002\n0.000016 0.000011 20.520609\nSr La Mn O\n2 4 4 14\ndirect\n0.499996 0.499999 0.183457 Sr\n0.999996 0.999996 0.683489 Sr\n0.500020 0.499991 0.004324 La\n0.999992 0.000003 0.504313 La\n0.999998 0.000002 0.317844 La\n0.500007 0.500010 0.817861 La\n0.000000 0.000002 0.902316 Mn\n0.000003 0.000002 0.098676 Mn\n0.499999 0.499998 0.402310 Mn\n0.499997 0.500001 0.598678 Mn\n0.500001 0.499999 0.303173 O\n0.999999 0.999999 0.803181 O\n0.000000 0.999999 0.206736 O\n0.500000 0.500000 0.706748 O\n0.500001 0.500001 0.496132 O\n0.999999 0.000003 0.996142 O\n0.999999 0.499998 0.402270 O\n0.499999 0.999998 0.902278 O\n0.499998 0.000000 0.402271 O\n0.999998 0.499999 0.902278 O\n0.500001 0.000000 0.091381 O\n0.999998 0.500000 0.591381 O\n0.000000 0.500000 0.091381 O\n0.499999 0.000000 0.591381 O\n",
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{
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"structure_string": "Sr2 La4 Mn4 O14\n1.0\n-3.943396 3.943395 -0.000162\n-3.942972 -3.942971 0.000003\n1.971906 -1.971913 10.280025\nSr La Mn O\n2 4 4 14\ndirect\n0.684120 0.000011 0.368059 Sr\n0.184228 0.499997 0.368269 Sr\n0.507091 0.000000 0.013925 La\n0.007006 0.499997 0.013789 La\n0.818468 0.499999 0.636779 La\n0.318167 0.000000 0.636093 La\n0.902316 0.000005 0.804506 Mn\n0.097745 0.000000 0.195387 Mn\n0.403234 0.500003 0.806344 Mn\n0.601283 0.500004 0.202442 Mn\n0.802982 0.000007 0.606430 O\n0.303977 0.499938 0.608426 O\n0.706914 0.500003 0.414263 O\n0.207963 0.000004 0.416451 O\n0.993318 0.000003 0.986805 O\n0.496220 0.500003 0.992310 O\n0.660409 0.758672 0.801995 O\n0.141723 0.241292 0.802100 O\n0.141719 0.758710 0.802096 O\n0.660409 0.241337 0.801993 O\n0.849358 0.759680 0.180387 O\n0.330976 0.240956 0.180407 O\n0.330973 0.759051 0.180389 O\n0.849401 0.240327 0.180357 O\n",
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"volume": 319.67944946904373,
"volume_molar": 8.021477678257869,
"formula_full": "Sr2 La4 Mn4 O14",
"formula_reduced": "SrLa2Mn2O7",
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"energy": -200.75464545,
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"updated_at": "2021-11-28T01:38:47.110000Z",
"spacegroup": 38
},
{
"id": "mp-1208637",
"created_at": "2022-09-04T14:47:33.554439Z",
"structure_string": "Sr1 La2 Mn3 O9\n1.0\n-2.766763 -4.797630 0.003220\n-2.774413 4.802047 0.001984\n0.006383 0.000875 -6.787810\nSr La Mn O\n1 2 3 9\ndirect\n0.999999 0.999998 0.999998 Sr\n0.666689 0.333351 0.332888 La\n0.333310 0.666647 0.667114 La\n0.666608 0.333287 0.835107 Mn\n0.333390 0.666715 0.164893 Mn\n0.000002 0.000000 0.500007 Mn\n0.830359 0.660747 0.659092 O\n0.169661 0.339291 0.340885 O\n0.830475 0.169478 0.658892 O\n0.169518 0.830548 0.341123 O\n0.338672 0.169327 0.658634 O\n0.661370 0.830698 0.341384 O\n0.500010 0.499976 0.999982 O\n0.999960 0.499975 0.999977 O\n0.499977 0.999960 0.000023 O\n",
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"elements": [
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"density": 6.201629572549024,
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"formula_full": "Sr1 La2 Mn3 O9",
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{
"id": "mp-1218302",
"created_at": "2022-09-04T14:44:09.617237Z",
"structure_string": "Sr2 La4 Mn6 O18\n1.0\n2.790832 -4.833863 0.000000\n2.790832 4.833863 0.000000\n0.000000 0.000000 13.499224\nSr La Mn O\n2 4 6 18\ndirect\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.333333 0.666667 0.584282 La\n0.666667 0.333333 0.915718 La\n0.333333 0.666667 0.084282 La\n0.666667 0.333333 0.415718 La\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.832498 Mn\n0.666667 0.333333 0.167502 Mn\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.332498 Mn\n0.666667 0.333333 0.667502 Mn\n0.773026 0.109764 0.579427 O\n0.109764 0.773026 0.920573 O\n0.457297 0.457297 0.250000 O\n0.336738 0.226974 0.579427 O\n0.663262 0.890236 0.920573 O\n0.000000 0.542703 0.250000 O\n0.890236 0.663262 0.579427 O\n0.226974 0.336738 0.920573 O\n0.542703 0.000000 0.250000 O\n0.663262 0.773026 0.420573 O\n0.000000 0.457297 0.750000 O\n0.336738 0.109764 0.079427 O\n0.109764 0.336738 0.420573 O\n0.457297 0.000000 0.750000 O\n0.773026 0.663262 0.079427 O\n0.226974 0.890236 0.420573 O\n0.542703 0.542703 0.750000 O\n0.890236 0.226974 0.079427 O\n",
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"elements": [
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"density_atomic": 0.08236722290897004,
"volume": 364.2225504331397,
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"formula_full": "Sr2 La4 Mn6 O18",
"formula_reduced": "SrLa2Mn3O9",
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"energy": -252.79283825,
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{
"id": "mp-1218317",
"created_at": "2022-09-04T14:44:08.142383Z",
"structure_string": "Sr4 La8 Mn12 O36\n1.0\n5.536473 0.000000 0.000000\n0.000000 9.602993 0.000000\n0.000000 0.224256 13.638169\nSr La Mn O\n4 8 12 36\ndirect\n0.492265 0.496298 0.750216 Sr\n0.992265 0.003702 0.249784 Sr\n0.507735 0.503702 0.249784 Sr\n0.007735 0.996298 0.750216 Sr\n0.490713 0.169788 0.417143 La\n0.491544 0.836976 0.084544 La\n0.991544 0.663024 0.915456 La\n0.990713 0.330212 0.582857 La\n0.509287 0.830212 0.582857 La\n0.508456 0.163024 0.915456 La\n0.009287 0.669788 0.417143 La\n0.008456 0.336976 0.084544 La\n0.500000 0.500000 0.000000 Mn\n0.499294 0.165504 0.667993 Mn\n0.500706 0.834496 0.332007 Mn\n0.000000 0.000000 0.000000 Mn\n0.000706 0.665504 0.667993 Mn\n0.999294 0.334496 0.332007 Mn\n0.499472 0.832676 0.832820 Mn\n0.500000 0.500000 0.500000 Mn\n0.500528 0.167324 0.167180 Mn\n0.999472 0.667324 0.167180 Mn\n0.000528 0.332676 0.832820 Mn\n0.000000 0.000000 0.500000 Mn\n0.503472 0.023320 0.272432 O\n0.501908 0.689203 0.940302 O\n0.502450 0.349233 0.599621 O\n0.001908 0.810797 0.059698 O\n0.003472 0.476680 0.727568 O\n0.002450 0.150767 0.400379 O\n0.496528 0.976680 0.727568 O\n0.497550 0.650767 0.400379 O\n0.498092 0.310797 0.059698 O\n0.998092 0.189203 0.940302 O\n0.997550 0.849233 0.599621 O\n0.996528 0.523320 0.272432 O\n0.736302 0.767794 0.234215 O\n0.745195 0.435926 0.906197 O\n0.734569 0.099918 0.566415 O\n0.245195 0.064074 0.093803 O\n0.236302 0.732206 0.765785 O\n0.234569 0.400082 0.433585 O\n0.265839 0.942591 0.913948 O\n0.262267 0.609730 0.573100 O\n0.258031 0.273262 0.241761 O\n0.758031 0.226738 0.758239 O\n0.762267 0.890270 0.426900 O\n0.765839 0.557409 0.086052 O\n0.263698 0.232206 0.765785 O\n0.265431 0.900082 0.433585 O\n0.254805 0.564074 0.093803 O\n0.754805 0.935926 0.906197 O\n0.765431 0.599918 0.566415 O\n0.763698 0.267794 0.234215 O\n0.734161 0.057409 0.086052 O\n0.741969 0.726738 0.758239 O\n0.737733 0.390270 0.426900 O\n0.241969 0.773262 0.241761 O\n0.234161 0.442591 0.913948 O\n0.237733 0.109730 0.573100 O\n",
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"formula_full": "Sr4 La8 Mn12 O36",
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"spacegroup": 14
},
{
"id": "mp-1302407",
"created_at": "2022-09-04T14:46:56.655158Z",
"structure_string": "Sr1 La2 Mn3 O9\n1.0\n-2.773738 -4.804261 -0.000023\n-2.773735 4.804259 0.000005\n-0.000022 -0.000020 -6.771939\nSr La Mn O\n1 2 3 9\ndirect\n0.999998 0.000001 0.000255 Sr\n0.666668 0.333337 0.331037 La\n0.333332 0.666664 0.666015 La\n0.000001 0.000000 0.498555 Mn\n0.333333 0.666664 0.165076 Mn\n0.666667 0.333338 0.833931 Mn\n0.495050 0.504949 0.007105 O\n0.009897 0.504950 0.007107 O\n0.495053 0.990103 0.007108 O\n0.831566 0.663131 0.658017 O\n0.173711 0.347422 0.336587 O\n0.831566 0.168432 0.658015 O\n0.173710 0.826290 0.336588 O\n0.336867 0.168430 0.658015 O\n0.652579 0.826290 0.336589 O\n",
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"formula_full": "Sr1 La2 Mn3 O9",
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{
"id": "mp-752555",
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"structure_string": "Sr4 La8 O16\n1.0\n3.648051 0.000000 0.000000\n0.000000 10.598364 0.000000\n0.000000 0.000000 12.550771\nSr La O\n4 8 16\ndirect\n0.750000 0.247017 0.646470 Sr\n0.250000 0.252983 0.146470 Sr\n0.750000 0.747017 0.853530 Sr\n0.250000 0.752983 0.353530 Sr\n0.750000 0.080136 0.886337 La\n0.750000 0.078006 0.385884 La\n0.250000 0.421994 0.885884 La\n0.250000 0.419864 0.386337 La\n0.750000 0.580136 0.613663 La\n0.750000 0.578006 0.114116 La\n0.250000 0.921994 0.614116 La\n0.250000 0.919864 0.113663 La\n0.250000 0.016772 0.283569 O\n0.750000 0.075236 0.078869 O\n0.250000 0.131829 0.523249 O\n0.250000 0.210974 0.809940 O\n0.750000 0.289026 0.309940 O\n0.750000 0.368171 0.023249 O\n0.250000 0.424764 0.578869 O\n0.750000 0.483228 0.783569 O\n0.250000 0.516772 0.216431 O\n0.750000 0.575236 0.421131 O\n0.250000 0.631829 0.976751 O\n0.250000 0.710974 0.690060 O\n0.750000 0.789026 0.190060 O\n0.750000 0.868171 0.476751 O\n0.250000 0.924764 0.921131 O\n0.750000 0.983228 0.716431 O\n",
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"formula_full": "Sr4 La8 O16",
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"spacegroup": 62
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{
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"created_at": "2022-09-04T14:42:26.328070Z",
"structure_string": "Sr2 La4 O8\n1.0\n0.000000 5.175556 5.175556\n5.175556 0.000000 5.175556\n5.175556 5.175556 0.000000\nSr La O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.125000 0.125000 0.625000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.625000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.889485 0.889485 0.889485 O\n0.889485 0.331544 0.889485 O\n0.331544 0.889485 0.889485 O\n0.360515 0.360515 0.918456 O\n0.889485 0.889485 0.331544 O\n0.918456 0.360515 0.360515 O\n0.360515 0.918456 0.360515 O\n0.360515 0.360515 0.360515 O\n",
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{
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"structure_string": "Sr2 La4 O8\n1.0\n1.790816 -5.979951 0.000000\n1.790816 5.979951 0.000000\n0.000000 0.000000 11.561748\nSr La O\n2 4 8\ndirect\n0.888532 0.111468 0.250000 Sr\n0.111468 0.888532 0.750000 Sr\n0.632057 0.367943 0.425462 La\n0.632057 0.367943 0.074538 La\n0.367943 0.632057 0.574538 La\n0.367943 0.632057 0.925462 La\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.530213 0.469787 0.250000 O\n0.734756 0.265244 0.610502 O\n0.734756 0.265244 0.889498 O\n0.469787 0.530213 0.750000 O\n0.265244 0.734756 0.389498 O\n0.265244 0.734756 0.110502 O\n",
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{
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"structure_string": "Sr1 La2 Sc2 O7\n1.0\n2.892714 2.894540 0.000000\n-2.892714 2.894540 0.000000\n0.000000 2.894540 10.440339\nSr La Sc O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.317189 0.317189 0.365621 La\n0.682811 0.682811 0.634378 La\n0.097880 0.097880 0.804240 Sc\n0.902120 0.902120 0.195760 Sc\n0.208198 0.208198 0.583604 O\n0.791802 0.791802 0.416396 O\n0.607663 0.107663 0.784674 O\n0.892337 0.392337 0.215326 O\n0.392337 0.892337 0.215326 O\n0.107663 0.607663 0.784674 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
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"density": 5.388423895412301,
"density_atomic": 0.06863594173147243,
"volume": 174.83551179275946,
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"formula_full": "Sr1 La2 Sc2 O7",
"formula_reduced": "SrLa2Sc2O7",
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"updated_at": "2021-11-28T01:38:23.756000Z",
"spacegroup": 139
},
{
"id": "mp-34412",
"created_at": "2022-09-04T14:42:53.701477Z",
"structure_string": "Sr2 La16 Se24\n1.0\n6.453383 6.450791 0.000000\n-6.453383 6.450791 0.000000\n0.000000 6.449203 13.700244\nSr La Se\n2 16 24\ndirect\n0.125243 0.750091 0.499929 Sr\n0.750091 0.125243 0.999929 Sr\n0.250303 0.373393 0.999965 La\n0.457870 0.709963 0.083333 La\n0.042399 0.917148 0.166713 La\n0.083271 0.458084 0.333590 La\n0.375096 0.124814 0.249870 La\n0.792282 0.415416 0.166472 La\n0.582228 0.708698 0.333065 La\n0.792765 0.041227 0.416476 La\n0.373393 0.250303 0.499965 La\n0.415416 0.792282 0.666472 La\n0.709963 0.457870 0.583333 La\n0.917148 0.042399 0.666713 La\n0.124814 0.375096 0.749870 La\n0.708698 0.582228 0.833065 La\n0.041227 0.792765 0.916476 La\n0.458084 0.083271 0.833590 La\n0.547307 0.403381 0.050863 Se\n0.766944 0.762177 0.118464 Se\n0.396238 0.049386 0.050272 Se\n0.284972 0.783653 0.280377 Se\n0.433708 0.432805 0.283961 Se\n0.117911 0.616628 0.116248 Se\n0.716116 0.065882 0.219292 Se\n0.880000 0.733267 0.382123 Se\n0.066262 0.217469 0.216712 Se\n0.100301 0.104135 0.448929 Se\n0.732993 0.382625 0.383332 Se\n0.616628 0.117911 0.616248 Se\n0.762177 0.766944 0.618464 Se\n0.453659 0.951888 0.450014 Se\n0.049386 0.396238 0.550272 Se\n0.217469 0.066262 0.716712 Se\n0.403381 0.547307 0.550863 Se\n0.432805 0.433708 0.783961 Se\n0.065882 0.716116 0.719292 Se\n0.951888 0.453659 0.950014 Se\n0.104135 0.100301 0.948929 Se\n0.382625 0.732993 0.883332 Se\n0.783653 0.284972 0.780377 Se\n0.733267 0.880000 0.882123 Se\n",
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"elements": [
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"chemical_system": "La-Se-Sr",
"density": 6.249247960695099,
"density_atomic": 0.03682057622377557,
"volume": 1140.6665595005002,
"volume_molar": 16.3553680512784,
"formula_full": "Sr2 La16 Se24",
"formula_reduced": "Sr(La2Se3)4",
"formula_anonymous": "AB8C12",
"energy": -262.66312514,
"energy_per_atom": -6.253883931904761,
"energy_above_hull": null,
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"energy_uncorrected": -251.33512514,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.7216102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.196000Z",
"spacegroup": 9
},
{
"id": "mp-1218904",
"created_at": "2022-09-04T14:43:53.820442Z",
"structure_string": "Sr1 La2 Ti3 O9\n1.0\n2.792534 -4.836811 0.000000\n2.792534 4.836811 0.000000\n0.000000 0.000000 6.830672\nSr La Ti O\n1 2 3 9\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.330812 La\n0.333333 0.666667 0.669188 La\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.835394 Ti\n0.333333 0.666667 0.164606 Ti\n0.663838 0.831919 0.336283 O\n0.336162 0.168081 0.663717 O\n0.000000 0.500000 0.000000 O\n0.831919 0.663838 0.663717 O\n0.500000 0.000000 0.000000 O\n0.168081 0.336162 0.336283 O\n0.831919 0.168081 0.663717 O\n0.500000 0.500000 0.000000 O\n0.168081 0.831919 0.336283 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"La",
"Ti",
"O"
],
"chemical_system": "La-O-Sr-Ti",
"density": 5.876637677567727,
"density_atomic": 0.08129058422815943,
"volume": 184.52321560267407,
"volume_molar": 7.408165185647543,
"formula_full": "Sr1 La2 Ti3 O9",
"formula_reduced": "SrLa2Ti3O9",
"formula_anonymous": "AB2C3D9",
"energy": -133.9449896,
"energy_per_atom": -8.929665973333334,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -127.7619896,
"band_gap": 0.0,
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"total_magnetization": 0.0004049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.180000Z",
"spacegroup": 164
}
]
}