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{
"id": "mp-1218430",
"created_at": "2022-09-04T14:40:41.923925Z",
"structure_string": "Sr3 La1 Mn4 O12\n1.0\n-3.894723 3.894723 3.894723\n3.894723 -3.894723 3.894723\n3.894723 3.894723 -3.894723\nSr La Mn O\n3 1 4 12\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.245537 0.754463 O\n0.491074 0.245537 0.245537 O\n0.000000 0.754463 0.245537 O\n0.508926 0.754463 0.754463 O\n0.754463 0.245537 0.000000 O\n0.245537 0.245537 0.491074 O\n0.754463 0.754463 0.508926 O\n0.245537 0.754463 0.000000 O\n0.754463 0.508926 0.754463 O\n0.245537 0.491074 0.245537 O\n0.754463 0.000000 0.245537 O\n0.245537 0.000000 0.754463 O\n",
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"formula_full": "Sr3 La1 Mn4 O12",
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"spacegroup": 229
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{
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"structure_string": "Sr2 La2 Mn4 O10\n1.0\n-0.012189 0.000491 5.495092\n5.637632 -0.002302 -0.012057\n2.809345 8.255865 2.742254\nSr La Mn O\n2 2 4 10\ndirect\n0.886403 0.375991 0.224607 Sr\n0.610706 0.100623 0.775354 Sr\n0.102555 0.632886 0.776136 La\n0.378789 0.909230 0.223629 La\n0.722752 0.696016 0.499874 Mn\n0.207779 0.301346 0.500185 Mn\n0.502284 0.502476 0.000129 Mn\n0.002268 0.002384 0.000448 Mn\n0.331836 0.662324 0.499834 O\n0.834739 0.354926 0.499852 O\n0.378036 0.295325 0.269692 O\n0.148862 0.064851 0.729916 O\n0.675212 0.677564 0.730241 O\n0.905280 0.909327 0.270315 O\n0.761156 0.257834 0.983695 O\n0.245631 0.743064 0.015915 O\n0.736441 0.744197 0.024800 O\n0.261269 0.269635 0.975378 O\n",
"nsites": 18,
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"formula_full": "Sr2 La2 Mn4 O10",
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"energy": -149.31811398999997,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:33.470000Z",
"spacegroup": 8
},
{
"id": "mp-1218559",
"created_at": "2022-09-04T14:43:36.755417Z",
"structure_string": "Sr3 La1 Mn4 O10\n1.0\n3.974570 0.000000 0.000000\n0.000000 5.624422 0.000000\n0.000000 0.022252 10.848793\nSr La Mn O\n3 1 4 10\ndirect\n0.500000 0.788290 0.860914 Sr\n0.500000 0.712025 0.371110 Sr\n0.500000 0.289011 0.632541 Sr\n0.500000 0.199758 0.134480 La\n0.000000 0.235027 0.377673 Mn\n0.000000 0.765716 0.622612 Mn\n0.000000 0.730702 0.120533 Mn\n0.000000 0.268323 0.879404 Mn\n0.000000 0.946820 0.275396 O\n0.000000 0.047536 0.727924 O\n0.000000 0.425933 0.208487 O\n0.000000 0.547910 0.777116 O\n0.000000 0.502820 0.497843 O\n0.000000 0.018271 0.009950 O\n0.500000 0.214616 0.386511 O\n0.500000 0.795993 0.604022 O\n0.500000 0.714204 0.104885 O\n0.500000 0.297045 0.908600 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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],
"chemical_system": "La-Mn-O-Sr",
"density": 5.351001622694321,
"density_atomic": 0.0742203561290244,
"volume": 242.52106751830812,
"volume_molar": 8.113866699226195,
"formula_full": "Sr3 La1 Mn4 O10",
"formula_reduced": "Sr3LaMn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -144.4157989,
"energy_per_atom": -8.023099938888889,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.379000Z",
"spacegroup": 6
},
{
"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",
"nsites": 15,
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"elements": [
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],
"chemical_system": "La-Mn-O-Sr",
"density": 6.201629572549024,
"density_atomic": 0.08308711491987297,
"volume": 180.53340779091445,
"volume_molar": 7.247983957329117,
"formula_full": "Sr1 La2 Mn3 O9",
"formula_reduced": "SrLa2Mn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -126.01732935,
"energy_per_atom": -8.40115529,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.029000Z",
"spacegroup": 164
},
{
"id": "mp-1280652",
"created_at": "2022-09-04T14:48:17.060423Z",
"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",
"nsites": 24,
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"elements": [
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],
"chemical_system": "La-Mn-O-Sr",
"density": 6.101357436391457,
"density_atomic": 0.0750752043644396,
"volume": 319.67944946904373,
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"formula_full": "Sr2 La4 Mn4 O14",
"formula_reduced": "SrLa2Mn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -200.75464545,
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"updated_at": "2021-11-28T01:38:47.110000Z",
"spacegroup": 38
},
{
"id": "mp-1218518",
"created_at": "2022-09-04T14:44:56.217240Z",
"structure_string": "Sr3 La1 Nb3 O12\n1.0\n9.376925 -2.865982 0.000000\n9.376925 2.865982 0.000000\n8.500961 0.000000 4.886127\nSr La Nb O\n3 1 3 12\ndirect\n0.858996 0.858996 0.858996 Sr\n0.140702 0.140702 0.140702 Sr\n0.714602 0.714602 0.714602 Sr\n0.285285 0.285285 0.285285 La\n0.576526 0.576526 0.576526 Nb\n0.424475 0.424475 0.424475 Nb\n0.001319 0.001319 0.001319 Nb\n0.313120 0.887057 0.442274 O\n0.442274 0.313120 0.887057 O\n0.887057 0.442274 0.313120 O\n0.686720 0.122579 0.554432 O\n0.554432 0.686720 0.122579 O\n0.122579 0.554432 0.686720 O\n0.153898 0.701704 0.258932 O\n0.258932 0.153898 0.701704 O\n0.701704 0.258932 0.153898 O\n0.861971 0.292528 0.722879 O\n0.722879 0.861971 0.292528 O\n0.292528 0.722879 0.861971 O\n",
"nsites": 19,
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"elements": [
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"density": 5.516639962640982,
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"formula_full": "Sr3 La1 Nb3 O12",
"formula_reduced": "Sr3LaNb3O12",
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"updated_at": "2021-11-28T01:36:42.634000Z",
"spacegroup": 146
},
{
"id": "mp-1206761",
"created_at": "2022-09-04T14:45:42.508334Z",
"structure_string": "Sr2 La1 Nb1 O6\n1.0\n0.000000 4.343738 4.343738\n4.343738 0.000000 4.343738\n4.343738 4.343738 0.000000\nSr La Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Nb\n0.768641 0.231359 0.231359 O\n0.231359 0.768641 0.768641 O\n0.231359 0.768641 0.231359 O\n0.768641 0.231359 0.768641 O\n0.231359 0.231359 0.768641 O\n0.768641 0.768641 0.231359 O\n",
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"formula_full": "Sr2 La1 Nb1 O6",
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"energy": -80.85434793000002,
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"updated_at": "2021-11-28T01:37:11.751000Z",
"spacegroup": 225
},
{
"id": "mp-1218796",
"created_at": "2022-09-04T14:39:59.683045Z",
"structure_string": "Sr10 La12 Nb8 O48\n1.0\n8.370511 8.290322 0.000000\n-8.370511 8.290322 0.000000\n0.000000 8.264290 8.333153\nSr La Nb O\n10 12 8 48\ndirect\n0.865029 0.134971 0.750000 Sr\n0.615559 0.384441 0.250000 Sr\n0.134971 0.865029 0.250000 Sr\n0.384441 0.615559 0.750000 Sr\n0.625964 0.374036 0.750000 Sr\n0.374036 0.625964 0.250000 Sr\n0.618397 0.849413 0.220704 Sr\n0.150587 0.381603 0.279296 Sr\n0.381603 0.150587 0.779296 Sr\n0.849413 0.618397 0.720704 Sr\n0.237194 0.807447 0.518113 La\n0.192553 0.762806 0.981887 La\n0.171951 0.243162 0.066219 La\n0.756838 0.828049 0.433781 La\n0.762806 0.192553 0.481887 La\n0.807447 0.237194 0.018113 La\n0.828049 0.756838 0.933781 La\n0.243162 0.171951 0.566219 La\n0.430184 0.162167 0.185767 La\n0.837833 0.569816 0.314233 La\n0.569816 0.837833 0.814233 La\n0.162167 0.430184 0.685767 La\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.102071 0.643956 0.499878 O\n0.356044 0.897929 0.000122 O\n0.351778 0.402821 0.743382 O\n0.597179 0.648222 0.756618 O\n0.897929 0.356044 0.500122 O\n0.643956 0.102071 0.999878 O\n0.648222 0.597179 0.256618 O\n0.402821 0.351778 0.243382 O\n0.416724 0.152633 0.979964 O\n0.847367 0.583276 0.520036 O\n0.376010 0.613279 0.039409 O\n0.386721 0.623990 0.460591 O\n0.583276 0.847367 0.020036 O\n0.152633 0.416724 0.479964 O\n0.623990 0.386721 0.960591 O\n0.613279 0.376010 0.539409 O\n0.395520 0.841458 0.740250 O\n0.158542 0.604480 0.759750 O\n0.922283 0.870005 0.469495 O\n0.129995 0.077717 0.030505 O\n0.604480 0.158542 0.259750 O\n0.841458 0.395520 0.240250 O\n0.077717 0.129995 0.530505 O\n0.870005 0.922283 0.969495 O\n0.383084 0.899335 0.239534 O\n0.100665 0.616916 0.260466 O\n0.363866 0.374368 0.021362 O\n0.625632 0.636134 0.478638 O\n0.616916 0.100665 0.760466 O\n0.899335 0.383084 0.739534 O\n0.636134 0.625632 0.978638 O\n0.374368 0.363866 0.521362 O\n0.987589 0.670933 0.007821 O\n0.329067 0.012411 0.492179 O\n0.826738 0.008767 0.164204 O\n0.991233 0.173262 0.335796 O\n0.012411 0.329067 0.992179 O\n0.670933 0.987589 0.507821 O\n0.173262 0.991233 0.835796 O\n0.008767 0.826738 0.664204 O\n0.851401 0.502940 0.965388 O\n0.497060 0.148599 0.534612 O\n0.036180 0.188346 0.817974 O\n0.811654 0.963820 0.682026 O\n0.148599 0.497060 0.034612 O\n0.502940 0.851401 0.465388 O\n0.963820 0.811654 0.182026 O\n0.188346 0.036180 0.317974 O\n",
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"elements": [
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"density": 5.821045026814068,
"density_atomic": 0.06744222360557078,
"volume": 1156.545496722874,
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"formula_full": "Sr10 La12 Nb8 O48",
"formula_reduced": "Sr5La6Nb4O24",
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"energy": -667.70248236,
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"spacegroup": 15
},
{
"id": "mp-1518670",
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"structure_string": "Sr8 La4 Nb4 O24\n1.0\n8.568170 0.000000 0.000000\n0.000000 8.568170 0.000000\n0.000000 0.000000 8.568170\nSr La Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.750000 0.250000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.250000 0.250000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.250000 0.750000 Nb\n0.750000 0.750000 0.250000 Nb\n0.211696 0.297901 0.478619 O\n0.211696 0.702099 0.521381 O\n0.788304 0.297901 0.521381 O\n0.788304 0.702099 0.478619 O\n0.297901 0.478619 0.211696 O\n0.702099 0.521381 0.211696 O\n0.297901 0.521381 0.788304 O\n0.702099 0.478619 0.788304 O\n0.478619 0.211696 0.297901 O\n0.521381 0.211696 0.702099 O\n0.521381 0.788304 0.297901 O\n0.478619 0.788304 0.702099 O\n0.288304 0.202099 0.021381 O\n0.288304 0.797901 0.978619 O\n0.711696 0.202099 0.978619 O\n0.711696 0.797901 0.021381 O\n0.202099 0.021381 0.288304 O\n0.797901 0.978619 0.288304 O\n0.202099 0.978619 0.711696 O\n0.797901 0.021381 0.711696 O\n0.021381 0.288304 0.202099 O\n0.978619 0.288304 0.797901 O\n0.978619 0.711696 0.202099 O\n0.021381 0.711696 0.797901 O\n",
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"elements": [
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