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"results": [
{
"id": "mp-1273441",
"created_at": "2022-09-04T14:48:18.287455Z",
"structure_string": "Ba1 La3 Mn4 O12\n1.0\n2.822762 1.612827 4.547241\n-5.608032 -3.226098 4.524367\n2.845033 -4.899045 0.007900\nBa La Mn O\n1 3 4 12\ndirect\n0.497621 0.250725 0.000919 Ba\n0.004566 0.748766 0.495782 La\n0.501820 0.751681 0.002088 La\n0.997760 0.248459 0.498510 La\n0.999336 0.996709 0.999828 Mn\n0.500799 0.500511 0.502089 Mn\n0.999545 0.502454 0.000138 Mn\n0.499922 0.999215 0.496702 Mn\n0.002945 0.759304 0.066455 O\n0.498280 0.239367 0.532659 O\n0.000608 0.238661 0.925865 O\n0.497798 0.760596 0.436334 O\n0.233845 0.531062 0.709988 O\n0.787926 0.959812 0.734882 O\n0.740715 0.016416 0.220773 O\n0.253235 0.490291 0.219642 O\n0.736824 0.542269 0.790949 O\n0.267458 0.955453 0.784579 O\n0.200992 0.028202 0.275859 O\n0.778005 0.480046 0.305960 O\n",
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"updated_at": "2021-11-28T01:38:51.037000Z",
"spacegroup": 1
},
{
"id": "mp-1227923",
"created_at": "2022-09-04T14:47:23.648903Z",
"structure_string": "Ba1 La3 Mn4 O12\n1.0\n3.950554 3.946924 3.946940\n-3.950541 3.946858 3.946993\n-3.950606 -3.946959 3.947028\nBa La Mn O\n1 3 4 12\ndirect\n0.999998 0.000000 0.000000 Ba\n0.500002 0.000002 0.500000 La\n0.000003 0.500004 0.500003 La\n0.500002 0.499999 0.999997 La\n0.500002 0.499997 0.500002 Mn\n0.500000 0.000000 0.000003 Mn\n0.999999 0.000002 0.499999 Mn\n0.000001 0.499995 0.000002 Mn\n0.257236 0.742764 0.514505 O\n0.257253 0.257260 0.999998 O\n0.742760 0.257236 0.485492 O\n0.742745 0.742740 0.000001 O\n0.257280 0.485528 0.257238 O\n0.257219 0.999964 0.742745 O\n0.742781 0.000037 0.257252 O\n0.742719 0.514472 0.742762 O\n0.485529 0.257288 0.742754 O\n0.514468 0.742715 0.257245 O\n0.000037 0.742784 0.742747 O\n0.999965 0.257214 0.257255 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 246.1725948734724,
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"formula_full": "Ba1 La3 Mn4 O12",
"formula_reduced": "BaLa3Mn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -169.71620601,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:06.787000Z",
"spacegroup": 229
},
{
"id": "mp-1272850",
"created_at": "2022-09-04T14:47:38.553854Z",
"structure_string": "Ba4 La2 Mn4 O14\n1.0\n4.065115 0.000127 -0.000010\n-2.032648 -1.969027 10.477847\n-0.000255 -7.875802 0.000009\nBa La Mn O\n4 2 4 14\ndirect\n0.681534 0.363074 0.159205 Ba\n0.681518 0.363058 0.659253 Ba\n0.318466 0.636925 0.840795 Ba\n0.318481 0.636941 0.340749 Ba\n0.499996 0.000002 0.249986 La\n0.499998 0.999998 0.750015 La\n0.906938 0.813867 0.046522 Mn\n0.093062 0.186128 0.953478 Mn\n0.906909 0.813810 0.546545 Mn\n0.093097 0.186200 0.453452 Mn\n0.000001 0.000001 0.500001 O\n0.000000 0.999999 0.000000 O\n0.813804 0.627586 0.093085 O\n0.813802 0.627579 0.593097 O\n0.186197 0.372413 0.906916 O\n0.186199 0.372421 0.406903 O\n0.413558 0.827105 0.043198 O\n0.413555 0.827099 0.543204 O\n0.913902 0.827808 0.793194 O\n0.913904 0.827810 0.292907 O\n0.586442 0.172894 0.956802 O\n0.586446 0.172902 0.456795 O\n0.086097 0.172190 0.206787 O\n0.086095 0.172189 0.707112 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Ba-La-Mn-O",
"density": 6.290835960006759,
"density_atomic": 0.07154377711982443,
"volume": 335.45894508482303,
"volume_molar": 8.41742077709131,
"formula_full": "Ba4 La2 Mn4 O14",
"formula_reduced": "Ba2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -190.15063326,
"energy_per_atom": -7.9229430525,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:19.318000Z",
"spacegroup": 71
},
{
"id": "mp-19245",
"created_at": "2022-09-04T14:41:10.351600Z",
"structure_string": "Ba1 La1 Mn2 O6\n1.0\n3.964696 0.000000 0.000000\n0.000000 3.964696 0.000000\n0.000000 0.000000 7.931052\nBa La Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 La\n0.500001 0.500001 0.747851 Mn\n0.500001 0.500001 0.252149 Mn\n0.000000 0.500001 0.728270 O\n0.500001 0.000000 0.728270 O\n0.000000 0.500001 0.271731 O\n0.500001 0.000000 0.271731 O\n0.500001 0.500001 0.000000 O\n0.500001 0.500001 0.500000 O\n",
"nsites": 10,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-La-Mn-O",
"density": 6.421553637683243,
"density_atomic": 0.08021386031245681,
"volume": 124.66673416597867,
"volume_molar": 7.5076062123702485,
"formula_full": "Ba1 La1 Mn2 O6",
"formula_reduced": "BaLaMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -82.17451902,
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"energy_uncorrected": -74.71651902,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.910000Z",
"spacegroup": 123
},
{
"id": "mp-1295929",
"created_at": "2022-09-04T14:46:28.917572Z",
"structure_string": "Ba2 La2 Mn4 O12\n1.0\n2.749853 3.886837 -2.749366\n2.749846 -3.886844 -2.749383\n-5.772126 -0.000015 -5.770582\nBa La Mn O\n2 2 4 12\ndirect\n0.500001 0.000000 0.749996 Ba\n0.999999 0.500000 0.250004 Ba\n0.499999 0.999999 0.249999 La\n0.000001 0.500000 0.750002 La\n0.500008 0.499990 0.499999 Mn\n0.499990 0.500010 0.000000 Mn\n0.000011 0.999990 0.999999 Mn\n0.999990 0.000010 0.500000 Mn\n0.749999 0.749999 0.000000 O\n0.249997 0.249996 0.500000 O\n0.250001 0.250001 0.000001 O\n0.750003 0.750004 0.500000 O\n0.500000 0.500000 0.750020 O\n0.000000 0.000000 0.250007 O\n0.500000 0.499999 0.249980 O\n0.000000 0.000000 0.749993 O\n0.749995 0.250004 0.000000 O\n0.249994 0.750006 0.500000 O\n0.250005 0.749995 0.000000 O\n0.750006 0.249994 0.500000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-La-Mn-O",
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"density_atomic": 0.08106327806069778,
"volume": 246.7208393056174,
"volume_molar": 7.428938113618843,
"formula_full": "Ba2 La2 Mn4 O12",
"formula_reduced": "BaLaMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -163.20830881999998,
"energy_per_atom": -8.160415441,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:41.498000Z",
"spacegroup": 139
},
{
"id": "mp-1279234",
"created_at": "2022-09-04T14:43:10.346949Z",
"structure_string": "Ba4 La2 Mn4 O14\n1.0\n-4.014175 -4.014557 -0.000001\n2.006944 -2.007133 10.449012\n-4.013909 4.014291 0.000009\nBa La Mn O\n4 2 4 14\ndirect\n0.000000 0.362464 0.681239 Ba\n0.500000 0.362384 0.181198 Ba\n0.499999 0.637627 0.818810 Ba\n0.999998 0.637552 0.318768 Ba\n0.000000 0.000004 0.500001 La\n0.500001 0.000001 0.000001 La\n0.000000 0.814879 0.907452 Mn\n0.000005 0.185125 0.092543 Mn\n0.499999 0.811918 0.405979 Mn\n0.500000 0.188080 0.594023 Mn\n0.500000 0.000011 0.500007 O\n0.000000 0.000000 0.000001 O\n0.999999 0.628799 0.814438 O\n0.499999 0.627434 0.313755 O\n0.500000 0.372557 0.686242 O\n0.000001 0.371193 0.185559 O\n0.759509 0.827701 0.673304 O\n0.240476 0.827699 0.154437 O\n0.759554 0.827702 0.154407 O\n0.240458 0.827705 0.673336 O\n0.759512 0.172295 0.845547 O\n0.240503 0.172292 0.326707 O\n0.759532 0.172287 0.326671 O\n0.240456 0.172290 0.845577 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.266675038428478,
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"volume": 336.75229398439507,
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"formula_full": "Ba4 La2 Mn4 O14",
"formula_reduced": "Ba2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -190.04415994,
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"updated_at": "2021-11-28T01:36:06.812000Z",
"spacegroup": 65
},
{
"id": "mp-1281647",
"created_at": "2022-09-04T14:39:48.513888Z",
"structure_string": "Ba4 La2 Mn4 O14\n1.0\n-4.012968 -4.012925 0.000003\n2.006424 -2.006412 10.420631\n-4.012980 4.012937 0.000048\nBa La Mn O\n4 2 4 14\ndirect\n0.000000 0.362471 0.681242 Ba\n0.500000 0.362286 0.181151 Ba\n0.500000 0.637529 0.818759 Ba\n0.000001 0.637714 0.318849 Ba\n0.999999 0.000002 0.499998 La\n0.500002 0.999998 0.999998 La\n0.000001 0.815765 0.907901 Mn\n0.500000 0.184243 0.592103 Mn\n0.500000 0.811615 0.405833 Mn\n0.999999 0.188377 0.094164 Mn\n0.500001 0.995873 0.497925 O\n0.999999 0.004128 0.002077 O\n0.000000 0.629570 0.814836 O\n0.500001 0.627040 0.313567 O\n0.500000 0.370430 0.685165 O\n0.000000 0.372959 0.186432 O\n0.760052 0.827937 0.674213 O\n0.239933 0.827932 0.153772 O\n0.760061 0.827931 0.153774 O\n0.239950 0.827937 0.674210 O\n0.739948 0.172063 0.825786 O\n0.260064 0.172068 0.346229 O\n0.739937 0.172069 0.346224 O\n0.260051 0.172064 0.825792 O\n",
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"elements": [
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"formula_full": "Ba4 La2 Mn4 O14",
"formula_reduced": "Ba2LaMn2O7",
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"energy": -189.67419387,
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"updated_at": "2021-11-28T01:34:24.062000Z",
"spacegroup": 63
},
{
"id": "mp-1227936",
"created_at": "2022-09-04T14:46:04.738272Z",
"structure_string": "Ba2 La2 Nd2 Mn6 O18\n1.0\n2.811608 -4.869848 0.000000\n2.811608 4.869848 0.000000\n0.000000 0.000000 13.540334\nBa La Nd Mn O\n2 2 2 6 18\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.331552 La\n0.666667 0.333333 0.668448 La\n0.333333 0.666667 0.831408 Nd\n0.666667 0.333333 0.168592 Nd\n0.333333 0.666667 0.082867 Mn\n0.000000 0.000000 0.750856 Mn\n0.666667 0.333333 0.416517 Mn\n0.333333 0.666667 0.583483 Mn\n0.000000 0.000000 0.249144 Mn\n0.666667 0.333333 0.917133 Mn\n0.761833 0.104015 0.827131 O\n0.104015 0.761833 0.172869 O\n0.477630 0.477630 0.500000 O\n0.342182 0.238167 0.827131 O\n0.657818 0.895985 0.172869 O\n0.000000 0.522370 0.500000 O\n0.895985 0.657818 0.827131 O\n0.238167 0.342182 0.172869 O\n0.522370 0.000000 0.500000 O\n0.656917 0.768786 0.674615 O\n0.000000 0.475429 0.000000 O\n0.343083 0.111869 0.325385 O\n0.111869 0.343083 0.674615 O\n0.475429 0.000000 0.000000 O\n0.768786 0.656917 0.325385 O\n0.231214 0.888131 0.674615 O\n0.524571 0.524571 0.000000 O\n0.888131 0.231214 0.325385 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
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],
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"density": 6.531993681224136,
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"volume": 370.7913116936166,
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"formula_full": "Ba2 La2 Nd2 Mn6 O18",
"formula_reduced": "BaLaNdMn3O9",
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"energy": -251.1763034,
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"updated_at": "2021-11-28T01:37:18.368000Z",
"spacegroup": 150
},
{
"id": "mp-1522946",
"created_at": "2022-09-04T14:41:23.408380Z",
"structure_string": "Ba1 Na1 La1 Mn1 O6\n1.0\n0.000000 -4.257788 -4.257788\n4.257788 -0.000000 -4.257788\n4.257788 -4.257788 0.000000\nBa Na La Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Mn\n0.724780 0.275220 0.275220 O\n0.275220 0.724780 0.724780 O\n0.724780 0.275220 0.724780 O\n0.275220 0.724780 0.275220 O\n0.724780 0.724780 0.275220 O\n0.275220 0.275220 0.724780 O\n",
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"density": 4.842065992775932,
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"volume": 154.3768220948022,
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"formula_full": "Ba1 Na1 La1 Mn1 O6",
"formula_reduced": "BaNaLaMnO6",
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"spacegroup": 216
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{
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{
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{
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}