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{
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"results": [
{
"id": "mp-1218460",
"created_at": "2022-09-04T14:43:19.008186Z",
"structure_string": "Sr4 La2 Mg1 Ru2 O12\n1.0\n-1.952763 1.952763 19.175512\n1.952763 -1.952763 19.175512\n1.952763 1.952763 -19.175512\nSr La Mg Ru O\n4 2 1 2 12\ndirect\n0.215599 0.215599 0.000000 Sr\n0.881927 0.881927 0.000000 Sr\n0.118073 0.118073 0.000000 Sr\n0.784401 0.784401 0.000000 Sr\n0.545533 0.545533 0.000000 La\n0.454467 0.454467 0.000000 La\n0.000000 0.000000 0.000000 Mg\n0.666291 0.666291 0.000000 Ru\n0.333709 0.333709 0.000000 Ru\n0.000000 0.500000 0.500000 O\n0.666863 0.166863 0.500000 O\n0.333137 0.833137 0.500000 O\n0.500000 0.000000 0.500000 O\n0.166863 0.666863 0.500000 O\n0.833137 0.333137 0.500000 O\n0.610870 0.610870 0.000000 O\n0.279136 0.279136 0.000000 O\n0.943229 0.943229 0.000000 O\n0.056771 0.056771 0.000000 O\n0.720864 0.720864 0.000000 O\n0.389130 0.389130 0.000000 O\n",
"nsites": 21,
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"elements": [
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"Mg",
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"O"
],
"chemical_system": "La-Mg-O-Ru-Sr",
"density": 5.942609744395257,
"density_atomic": 0.07179815086305229,
"volume": 292.4866413350307,
"volume_molar": 8.387598688281853,
"formula_full": "Sr4 La2 Mg1 Ru2 O12",
"formula_reduced": "Sr4La2Mg(RuO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -155.30175477,
"energy_per_atom": -7.395321655714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -147.05775477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.919000Z",
"spacegroup": 139
},
{
"id": "mp-1307357",
"created_at": "2022-09-04T14:44:04.544340Z",
"structure_string": "Sr4 La2 Mn2 Co2 O14\n1.0\n3.930534 -0.000463 0.000043\n1.965736 -1.930605 10.126018\n0.001439 -7.722021 -0.000115\nSr La Mn Co O\n4 2 2 2 14\ndirect\n0.497044 0.004928 0.253063 Sr\n0.498048 0.004985 0.744396 Sr\n0.317961 0.364031 0.159657 Sr\n0.318463 0.363110 0.658627 Sr\n0.683390 0.636933 0.840250 La\n0.680004 0.636221 0.341493 La\n0.901495 0.197042 0.950839 Mn\n0.901676 0.196614 0.450836 Mn\n0.095430 0.809195 0.547670 Co\n0.092422 0.815115 0.046310 Co\n0.196656 0.606577 0.097874 O\n0.199382 0.601075 0.600417 O\n0.802759 0.394758 0.902025 O\n0.801490 0.396814 0.399947 O\n0.999464 0.001061 0.999685 O\n0.996098 0.007846 0.497950 O\n0.601349 0.797284 0.050155 O\n0.601802 0.796407 0.551251 O\n0.104983 0.795702 0.795264 O\n0.099341 0.795547 0.306974 O\n0.403427 0.193218 0.952059 O\n0.402046 0.195944 0.450710 O\n0.902518 0.194801 0.200382 O\n0.902754 0.194794 0.702164 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"La",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-La-Mn-O-Sr",
"density": 5.835275725605991,
"density_atomic": 0.07808897272803034,
"volume": 307.34173035657193,
"volume_molar": 7.711896506788506,
"formula_full": "Sr4 La2 Mn2 Co2 O14",
"formula_reduced": "Sr2LaMnCoO7",
"formula_anonymous": "ABCD2E7",
"energy": -181.68244641,
"energy_per_atom": -7.57010193375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -165.45244641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.009389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.615000Z",
"spacegroup": 8
},
{
"id": "mp-1218748",
"created_at": "2022-09-04T14:41:10.646111Z",
"structure_string": "Sr4 La2 Mn2 Co2 O14\n1.0\n-3.881398 -3.909293 -0.001482\n-1.941435 1.959196 10.138822\n-3.882665 3.910627 0.001578\nSr La Mn Co O\n4 2 2 2 14\ndirect\n0.999917 0.005251 0.497577 Sr\n0.499875 0.005549 0.997373 Sr\n0.000007 0.363481 0.318214 Sr\n0.500062 0.364454 0.817722 Sr\n0.499867 0.637238 0.180997 La\n0.000259 0.636603 0.681727 La\n0.499901 0.198542 0.400838 Mn\n0.000169 0.196335 0.902022 Mn\n0.000026 0.811344 0.094265 Co\n0.500093 0.814709 0.592522 Co\n0.000153 0.601364 0.199211 O\n0.499959 0.605957 0.697057 O\n0.500034 0.396019 0.301861 O\n0.000032 0.394745 0.802625 O\n0.499684 0.999702 0.500574 O\n0.999793 0.008338 0.996099 O\n0.755584 0.797506 0.855782 O\n0.244933 0.797468 0.346147 O\n0.745670 0.794829 0.356845 O\n0.254110 0.795378 0.847868 O\n0.748868 0.194046 0.652494 O\n0.251084 0.194047 0.153556 O\n0.748614 0.193519 0.154028 O\n0.251303 0.193579 0.652598 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"La",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-La-Mn-O-Sr",
"density": 5.8273073602347525,
"density_atomic": 0.07798233826970799,
"volume": 307.7619949916625,
"volume_molar": 7.722441893409194,
"formula_full": "Sr4 La2 Mn2 Co2 O14",
"formula_reduced": "Sr2LaMnCoO7",
"formula_anonymous": "ABCD2E7",
"energy": -181.82932817,
"energy_per_atom": -7.5762220070833335,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -165.59932817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0200988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.500000Z",
"spacegroup": 107
},
{
"id": "mp-1297726",
"created_at": "2022-09-04T14:43:56.176094Z",
"structure_string": "Sr4 La2 Mn2 Co2 O14\n1.0\n-3.859350 -3.859076 0.003030\n-1.929557 1.922925 10.257338\n-3.859439 3.859173 -0.003152\nSr La Mn Co O\n4 2 2 2 14\ndirect\n0.000793 0.004354 0.496313 Sr\n0.501426 0.004697 0.996869 Sr\n0.999935 0.364438 0.317912 Sr\n0.499916 0.364286 0.817937 Sr\n0.500149 0.634076 0.185814 La\n0.997210 0.634011 0.682649 La\n0.500259 0.195184 0.402248 Mn\n0.000713 0.195187 0.901776 Mn\n0.999552 0.808520 0.096133 Co\n0.499288 0.808589 0.596418 Co\n0.996996 0.600840 0.202839 O\n0.503497 0.600593 0.696079 O\n0.499523 0.395026 0.302644 O\n0.000158 0.394924 0.802887 O\n0.500821 0.010633 0.493993 O\n0.002420 0.010631 0.992087 O\n0.755940 0.797389 0.860495 O\n0.240738 0.797552 0.345267 O\n0.741780 0.798422 0.359001 O\n0.256752 0.795159 0.845429 O\n0.750512 0.196505 0.651365 O\n0.250335 0.196375 0.151418 O\n0.750591 0.196165 0.151279 O\n0.250697 0.196446 0.651150 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-La-Mn-O-Sr",
"density": 5.868725437481584,
"density_atomic": 0.07853660429871201,
"volume": 305.5899884430526,
"volume_molar": 7.667941355211817,
"formula_full": "Sr4 La2 Mn2 Co2 O14",
"formula_reduced": "Sr2LaMnCoO7",
"formula_anonymous": "ABCD2E7",
"energy": -181.83890241,
"energy_per_atom": -7.57662093375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -165.60890241,
"band_gap": 0.5363999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.31e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.849000Z",
"spacegroup": 41
},
{
"id": "mp-1218666",
"created_at": "2022-09-04T14:39:49.814950Z",
"structure_string": "Sr4 La2 Mn3 Ir3 O18\n1.0\n2.836152 -4.912359 0.000000\n2.836152 4.912359 0.000000\n0.000000 0.000000 13.837263\nSr La Mn Ir O\n4 2 3 3 18\ndirect\n0.666667 0.333333 0.915122 Sr\n0.333333 0.666667 0.084878 Sr\n0.666667 0.333333 0.415952 Sr\n0.333333 0.666667 0.584048 Sr\n0.000000 0.000000 0.251020 La\n0.000000 0.000000 0.748980 La\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.333604 Mn\n0.666667 0.333333 0.666396 Mn\n0.666667 0.333333 0.165480 Ir\n0.000000 0.000000 0.500000 Ir\n0.333333 0.666667 0.834520 Ir\n0.672917 0.836458 0.910498 O\n0.320255 0.160128 0.586911 O\n0.004809 0.502404 0.750671 O\n0.679745 0.839872 0.413089 O\n0.327083 0.163542 0.089502 O\n0.995191 0.497596 0.249329 O\n0.497596 0.995191 0.750671 O\n0.160128 0.320255 0.413089 O\n0.839872 0.679745 0.586911 O\n0.502404 0.004809 0.249329 O\n0.163542 0.327083 0.910498 O\n0.836458 0.672917 0.089502 O\n0.497596 0.502404 0.750671 O\n0.160128 0.839872 0.413089 O\n0.839872 0.160128 0.586911 O\n0.502404 0.497596 0.249329 O\n0.163542 0.836458 0.910498 O\n0.836458 0.163542 0.089502 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Ir",
"O"
],
"chemical_system": "Ir-La-Mn-O-Sr",
"density": 7.139488600062419,
"density_atomic": 0.07780750028471542,
"volume": 385.566942649785,
"volume_molar": 7.739794670132842,
"formula_full": "Sr4 La2 Mn3 Ir3 O18",
"formula_reduced": "Sr4La2Mn3(IrO6)3",
"formula_anonymous": "A2B3C3D4E18",
"energy": -231.08935125,
"energy_per_atom": -7.702978375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -213.71935125,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 18.3576065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.513000Z",
"spacegroup": 164
},
{
"id": "mp-1307757",
"created_at": "2022-09-04T14:42:29.256282Z",
"structure_string": "Sr4 La2 Mn4 O14\n1.0\n-4.026532 3.868294 0.000076\n-4.024608 -3.866518 0.000028\n-2.013396 1.934209 10.026086\nSr La Mn O\n4 2 4 14\ndirect\n0.180949 0.500021 0.638195 Sr\n0.681038 0.000044 0.637866 Sr\n0.005138 0.500005 0.989842 Sr\n0.504848 0.000030 0.990295 Sr\n0.317298 0.999992 0.365405 La\n0.817654 0.500002 0.364727 La\n0.098572 0.000055 0.802976 Mn\n0.403237 0.499987 0.193511 Mn\n0.598732 0.500035 0.802605 Mn\n0.904946 0.000004 0.190091 Mn\n0.199343 0.000020 0.601467 O\n0.701662 0.500013 0.596648 O\n0.303215 0.499941 0.393381 O\n0.805473 0.999963 0.389006 O\n0.497668 0.499953 0.004680 O\n0.000066 0.000048 0.999795 O\n0.862479 0.765333 0.805299 O\n0.332195 0.234677 0.805313 O\n0.347917 0.750270 0.803957 O\n0.848123 0.249714 0.803917 O\n0.631998 0.737063 0.205932 O\n0.162054 0.262883 0.205929 O\n0.151558 0.746791 0.204562 O\n0.643835 0.253156 0.204602 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.70231294326402,
"density_atomic": 0.07687840083486783,
"volume": 312.18131151753767,
"volume_molar": 7.833332502500086,
"formula_full": "Sr4 La2 Mn4 O14",
"formula_reduced": "Sr2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -190.18556889,
"energy_per_atom": -7.9243987037500005,
"energy_above_hull": null,
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"energy_uncorrected": -173.89556889,
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"updated_at": "2021-11-28T01:35:52.014000Z",
"spacegroup": 5
},
{
"id": "mp-1292614",
"created_at": "2022-09-04T14:44:08.643563Z",
"structure_string": "Sr4 La2 Mn4 O14\n1.0\n-3.879521 3.983319 0.000131\n-3.879949 -3.983750 -0.000141\n-1.939749 1.992012 10.049844\nSr La Mn O\n4 2 4 14\ndirect\n0.316861 0.000034 0.366353 Sr\n0.816999 0.500034 0.365958 Sr\n0.183037 0.500016 0.634070 Sr\n0.683190 0.999929 0.633624 Sr\n0.499997 0.000175 0.999974 La\n0.999885 0.499912 0.000004 La\n0.097615 0.000037 0.804788 Mn\n0.902202 0.000022 0.195136 Mn\n0.598875 0.499855 0.802335 Mn\n0.401049 0.499926 0.197801 Mn\n0.500151 0.499623 0.000015 O\n0.999866 0.000405 0.999996 O\n0.193444 0.000026 0.613562 O\n0.694218 0.499829 0.611377 O\n0.305492 0.500186 0.388653 O\n0.806840 0.999926 0.386408 O\n0.846322 0.754650 0.816396 O\n0.337248 0.245242 0.816437 O\n0.329005 0.762356 0.817861 O\n0.853397 0.237660 0.817675 O\n0.662788 0.754729 0.183547 O\n0.153689 0.245342 0.183629 O\n0.146811 0.762387 0.182071 O\n0.671017 0.237699 0.182328 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.730609551480071,
"density_atomic": 0.0772598948023763,
"volume": 310.63982239931585,
"volume_molar": 7.794653067292005,
"formula_full": "Sr4 La2 Mn4 O14",
"formula_reduced": "Sr2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -190.57935564,
"energy_per_atom": -7.9408064849999995,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -174.28935564,
"band_gap": 0.5074999999999994,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.619000Z",
"spacegroup": 65
},
{
"id": "mp-1275052",
"created_at": "2022-09-04T14:48:11.445530Z",
"structure_string": "Sr4 La2 Mn4 O14\n1.0\n3.925953 -0.000036 -0.000041\n1.962910 -1.923142 10.306955\n0.000069 -7.693927 -0.000270\nSr La Mn O\n4 2 4 14\ndirect\n0.682449 0.635166 0.839007 Sr\n0.682331 0.635384 0.343385 Sr\n0.504763 0.990554 0.752496 Sr\n0.504764 0.990492 0.252227 Sr\n0.315829 0.368217 0.158806 La\n0.316258 0.367466 0.657450 La\n0.098186 0.803609 0.048987 Mn\n0.904286 0.191452 0.952569 Mn\n0.097426 0.805120 0.548760 Mn\n0.904104 0.191762 0.451708 Mn\n0.200741 0.598427 0.099811 O\n0.206931 0.586260 0.604236 O\n0.805234 0.389911 0.905489 O\n0.803652 0.392941 0.398446 O\n0.998060 0.003842 0.999123 O\n0.994993 0.009853 0.497495 O\n0.597535 0.804865 0.048508 O\n0.597066 0.805822 0.548791 O\n0.097430 0.805089 0.800555 O\n0.097412 0.805063 0.296897 O\n0.397996 0.204034 0.951109 O\n0.397276 0.205390 0.446486 O\n0.897481 0.204925 0.198056 O\n0.897795 0.204359 0.699601 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.717822953837171,
"density_atomic": 0.0770875063016599,
"volume": 311.33449700763265,
"volume_molar": 7.812084018432345,
"formula_full": "Sr4 La2 Mn4 O14",
"formula_reduced": "Sr2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -190.22839747,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:40.986000Z",
"spacegroup": 8
},
{
"id": "mp-1310390",
"created_at": "2022-09-04T14:45:22.144575Z",
"structure_string": "Sr4 La2 Mn4 O14\n1.0\n-3.936479 3.936456 0.000053\n-3.936714 -3.936691 0.000001\n-1.968309 1.968295 10.018145\nSr La Mn O\n4 2 4 14\ndirect\n0.316996 0.999999 0.366011 Sr\n0.817161 0.500000 0.365691 Sr\n0.183002 0.500002 0.633990 Sr\n0.682839 0.000000 0.634309 Sr\n0.499985 0.999996 0.000022 La\n0.000017 0.500000 0.999978 La\n0.097302 0.999992 0.805412 Mn\n0.402696 0.499998 0.194586 Mn\n0.599000 0.500005 0.802025 Mn\n0.901001 0.000001 0.197974 Mn\n0.501812 0.499999 0.996383 O\n0.998187 0.000002 0.003619 O\n0.193143 0.000000 0.613787 O\n0.694223 0.500000 0.611639 O\n0.306857 0.500000 0.386213 O\n0.805776 0.999999 0.388363 O\n0.850611 0.759015 0.817094 O\n0.332284 0.241001 0.817097 O\n0.332280 0.758999 0.817098 O\n0.850609 0.240993 0.817093 O\n0.649390 0.740990 0.182906 O\n0.167720 0.258999 0.182902 O\n0.167716 0.741001 0.182902 O\n0.649393 0.259010 0.182907 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.733271683421087,
"density_atomic": 0.07729578558011388,
"volume": 310.4955829076217,
"volume_molar": 7.791033773449785,
"formula_full": "Sr4 La2 Mn4 O14",
"formula_reduced": "Sr2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -190.58476154,
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"energy_uncorrected": -174.29476154,
"band_gap": 0.8746,
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{
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"structure_string": "Sr4 La2 Mn4 O14\n1.0\n3.982660 -0.000015 -0.000211\n1.990809 -1.925236 10.132313\n0.000036 -7.701346 -0.000082\nSr La Mn O\n4 2 4 14\ndirect\n0.316388 0.367251 0.158183 Sr\n0.316386 0.367262 0.658181 Sr\n0.683617 0.632746 0.841812 Sr\n0.683622 0.632736 0.341826 Sr\n0.500006 0.999993 0.249997 La\n0.500006 0.999990 0.750009 La\n0.097963 0.804307 0.048921 Mn\n0.902033 0.195680 0.951075 Mn\n0.097953 0.804288 0.548937 Mn\n0.902026 0.195704 0.451068 Mn\n0.999996 0.000008 0.500000 O\n0.000001 0.999998 0.999999 O\n0.193653 0.612549 0.096825 O\n0.193650 0.612552 0.596831 O\n0.806346 0.387459 0.903172 O\n0.806344 0.387462 0.403168 O\n0.591265 0.817306 0.045640 O\n0.591277 0.817290 0.545649 O\n0.091217 0.817334 0.795595 O\n0.091213 0.817333 0.295719 O\n0.408734 0.182701 0.954356 O\n0.408723 0.182726 0.454351 O\n0.908788 0.182662 0.204414 O\n0.908793 0.182663 0.704272 O\n",
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"formula_full": "Sr4 La2 Mn4 O14",
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{
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"formula_full": "Sr4 La2 Sb2 O12",
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},
{
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"created_at": "2022-09-04T14:41:31.147191Z",
"structure_string": "Sr4 La2 Ti4 Nb6 O30\n1.0\n3.960071 0.000000 0.000000\n0.000000 12.440212 0.000000\n0.000000 0.000000 12.531315\nSr La Ti Nb O\n4 2 4 6 30\ndirect\n0.000000 0.330061 0.168336 Sr\n0.000000 0.669939 0.831664 Sr\n0.000000 0.830061 0.331664 Sr\n0.000000 0.169939 0.668336 Sr\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.288611 0.421484 Ti\n0.500000 0.711389 0.578516 Ti\n0.500000 0.788611 0.078516 Ti\n0.500000 0.211389 0.921484 Ti\n0.500000 0.580288 0.288851 Nb\n0.500000 0.419712 0.711149 Nb\n0.500000 0.919712 0.788851 Nb\n0.500000 0.080288 0.211149 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.339850 0.007018 O\n0.500000 0.660150 0.992982 O\n0.500000 0.839850 0.492982 O\n0.500000 0.160150 0.507018 O\n0.500000 0.986962 0.339575 O\n0.500000 0.013038 0.660425 O\n0.500000 0.513038 0.839575 O\n0.500000 0.486962 0.160425 O\n0.000000 0.303048 0.422114 O\n0.000000 0.696952 0.577886 O\n0.000000 0.803048 0.077886 O\n0.000000 0.196952 0.922114 O\n0.000000 0.579797 0.300401 O\n0.000000 0.420203 0.699599 O\n0.000000 0.920203 0.800401 O\n0.000000 0.079797 0.199599 O\n0.500000 0.438308 0.368666 O\n0.500000 0.561692 0.631334 O\n0.500000 0.938308 0.131334 O\n0.500000 0.061692 0.868666 O\n0.500000 0.634383 0.437251 O\n0.500000 0.365617 0.562749 O\n0.500000 0.865617 0.937251 O\n0.500000 0.134383 0.062749 O\n0.500000 0.228498 0.272812 O\n0.500000 0.771502 0.727188 O\n0.500000 0.728498 0.227188 O\n0.500000 0.271502 0.772812 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Sr4 La2 Ti4 Nb6 O30",
"formula_reduced": "Sr2LaTi2Nb3O15",
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]
}