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{
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{
"id": "mp-1218147",
"created_at": "2022-09-04T14:40:37.611463Z",
"structure_string": "Sr2 La2 Ti2 Fe2 O12\n1.0\n3.949041 -0.000161 3.949009\n-0.000166 3.949057 3.949014\n-3.948936 -3.948936 7.898073\nSr La Ti Fe O\n2 2 2 2 12\ndirect\n0.875005 0.875003 0.375004 Sr\n0.375001 0.375004 0.875009 Sr\n0.625005 0.625001 0.124994 La\n0.125004 0.125001 0.624997 La\n0.249996 0.249997 0.249999 Ti\n0.749998 0.749999 0.749997 Ti\n0.500002 0.500002 0.500002 Fe\n0.000001 0.000000 0.000001 Fe\n0.126420 0.126420 0.126411 O\n0.626417 0.626418 0.626415 O\n0.373581 0.373582 0.373586 O\n0.873578 0.873579 0.873589 O\n0.373590 0.879230 0.373586 O\n0.873588 0.379234 0.873589 O\n0.126412 0.620764 0.126411 O\n0.626407 0.120770 0.626413 O\n0.879229 0.373591 0.373585 O\n0.379233 0.873588 0.873589 O\n0.620763 0.126412 0.126410 O\n0.120769 0.626408 0.626413 O\n",
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"formula_full": "Sr2 La2 Ti2 Fe2 O12",
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"energy": -168.52216478,
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"updated_at": "2021-11-28T01:35:05.323000Z",
"spacegroup": 216
},
{
"id": "mp-1218316",
"created_at": "2022-09-04T14:44:14.799248Z",
"structure_string": "Sr1 La1 Ti1 Fe1 O6\n1.0\n-2.188150 2.188150 -8.863181\n2.188150 -2.188150 -8.863181\n-2.183872 -2.183872 -8.863181\nSr La Ti Fe O\n1 1 1 1 6\ndirect\n0.809263 0.309263 0.500000 Sr\n0.194535 0.694535 0.500000 La\n0.501688 0.001688 0.500000 Ti\n0.999545 0.499545 0.500000 Fe\n0.745393 0.745393 0.000000 O\n0.245393 0.245393 0.000000 O\n0.808322 0.308322 0.003984 O\n0.312306 0.812306 0.996016 O\n0.198555 0.185001 0.500000 O\n0.685001 0.698555 0.500000 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Fe-La-O-Sr-Ti",
"density": 4.177756993493446,
"density_atomic": 0.0590263760235346,
"volume": 169.41578788460376,
"volume_molar": 10.202457216073864,
"formula_full": "Sr1 La1 Ti1 Fe1 O6",
"formula_reduced": "SrLaTiFeO6",
"formula_anonymous": "ABCDE6",
"energy": -82.61090671,
"energy_per_atom": -8.261090671,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.360000Z",
"spacegroup": 42
},
{
"id": "mp-691117",
"created_at": "2022-09-04T14:40:07.488569Z",
"structure_string": "Sr4 La4 Ti4 Mn4 O24\n1.0\n11.179625 0.000000 0.000000\n0.000000 5.593581 0.000000\n0.000000 0.069936 7.890903\nSr La Ti Mn O\n4 4 4 4 24\ndirect\n0.374602 0.750000 0.500000 Sr\n0.626941 0.250000 0.000000 Sr\n0.373059 0.750000 0.000000 Sr\n0.625398 0.250000 0.500000 Sr\n0.874446 0.750000 0.500000 La\n0.122755 0.250000 0.000000 La\n0.877245 0.750000 0.000000 La\n0.125554 0.250000 0.500000 La\n0.375228 0.245675 0.748682 Ti\n0.624772 0.754325 0.251318 Ti\n0.375228 0.254325 0.251318 Ti\n0.624772 0.745675 0.748682 Ti\n0.874145 0.252099 0.750705 Mn\n0.125855 0.747901 0.249295 Mn\n0.874145 0.247901 0.249295 Mn\n0.125855 0.752099 0.750705 Mn\n0.489925 0.983128 0.228852 O\n0.394648 0.250000 0.500000 O\n0.738004 0.486775 0.725175 O\n0.510075 0.483128 0.228852 O\n0.489925 0.516872 0.771148 O\n0.605352 0.750000 0.500000 O\n0.651722 0.750000 0.000000 O\n0.986468 0.969380 0.223679 O\n0.763569 0.961167 0.725662 O\n0.738004 0.013225 0.274825 O\n0.510075 0.016872 0.771148 O\n0.856811 0.250000 0.000000 O\n0.905250 0.250000 0.500000 O\n0.236431 0.461167 0.725662 O\n0.013532 0.469380 0.223679 O\n0.986468 0.530620 0.776321 O\n0.763569 0.538833 0.274338 O\n0.094750 0.750000 0.500000 O\n0.143189 0.750000 0.000000 O\n0.261996 0.986775 0.725175 O\n0.236431 0.038833 0.274338 O\n0.013532 0.030620 0.776321 O\n0.348278 0.250000 0.000000 O\n0.261996 0.513225 0.274825 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.7251659864575535,
"density_atomic": 0.0810617768140218,
"volume": 493.4508170450186,
"volume_molar": 7.429075695955273,
"formula_full": "Sr4 La4 Ti4 Mn4 O24",
"formula_reduced": "SrLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -343.94865232,
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"energy_uncorrected": -320.78865232,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.514000Z",
"spacegroup": 13
},
{
"id": "mp-39483",
"created_at": "2022-09-04T14:47:28.154194Z",
"structure_string": "Sr2 La2 Ti2 Mn2 O12\n1.0\n5.647112 -0.000004 -0.000002\n-0.000004 5.685816 -0.036653\n-0.000002 -0.043055 7.690127\nSr La Ti Mn O\n2 2 2 2 12\ndirect\n0.007229 0.998624 0.250763 Sr\n0.492773 0.498621 0.750764 Sr\n0.513077 0.511244 0.250011 La\n0.986922 0.011243 0.750017 La\n0.498146 0.001394 0.501878 Ti\n0.001851 0.501396 0.001878 Ti\n0.000882 0.502877 0.500013 Mn\n0.499113 0.002877 0.999996 Mn\n0.003977 0.578389 0.745329 O\n0.496028 0.078387 0.245332 O\n0.241597 0.224989 0.538391 O\n0.258402 0.724991 0.038393 O\n0.227227 0.242735 0.960453 O\n0.272772 0.742734 0.460449 O\n0.506998 0.938212 0.754264 O\n0.993002 0.438204 0.254258 O\n0.740193 0.241885 0.536496 O\n0.759808 0.741884 0.036495 O\n0.754387 0.259659 0.962412 O\n0.745613 0.759657 0.462407 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.72090741354165,
"density_atomic": 0.0810014803111655,
"volume": 246.90906787345637,
"volume_molar": 7.434605808271741,
"formula_full": "Sr2 La2 Ti2 Mn2 O12",
"formula_reduced": "SrLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -171.74329476000003,
"energy_per_atom": -8.587164738000002,
"energy_above_hull": null,
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"energy_uncorrected": -160.16329476000004,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.218000Z",
"spacegroup": 7
},
{
"id": "mp-1218157",
"created_at": "2022-09-04T14:42:54.807523Z",
"structure_string": "Sr1 La1 Ti1 Mn1 O6\n1.0\n4.819027 -2.806457 0.000000\n4.819027 2.806457 0.000000\n3.184630 0.000000 4.577920\nSr La Ti Mn O\n1 1 1 1 6\ndirect\n0.750173 0.750173 0.750173 Sr\n0.250621 0.250621 0.250621 La\n0.001091 0.001091 0.001091 Ti\n0.500358 0.500358 0.500358 Mn\n0.202370 0.753921 0.289547 O\n0.753921 0.289547 0.202370 O\n0.289547 0.202370 0.753921 O\n0.244785 0.691904 0.815232 O\n0.691904 0.815232 0.244785 O\n0.815232 0.244785 0.691904 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.703691360478241,
"density_atomic": 0.08075772076701508,
"volume": 123.82716977426671,
"volume_molar": 7.457046462930515,
"formula_full": "Sr1 La1 Ti1 Mn1 O6",
"formula_reduced": "SrLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -85.65439212000001,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:58.101000Z",
"spacegroup": 146
},
{
"id": "mp-1273926",
"created_at": "2022-09-04T14:46:56.889641Z",
"structure_string": "Sr4 La4 Ti4 Mn4 O24\n1.0\n-2.764409 1.593661 4.458216\n11.688981 -6.648244 9.404720\n2.782596 4.766156 0.016368\nSr La Ti Mn O\n4 4 4 4 24\ndirect\n0.501610 0.624512 0.004297 Sr\n0.992949 0.875434 0.502258 Sr\n0.497608 0.125022 0.004423 Sr\n0.997006 0.375211 0.506753 Sr\n0.488132 0.873173 0.996768 La\n0.996545 0.123141 0.492923 La\n0.494735 0.373491 0.997702 La\n0.003755 0.623129 0.502752 La\n0.994938 0.999410 0.997221 Ti\n0.496244 0.249097 0.502090 Ti\n0.997006 0.498877 0.005623 Ti\n0.497141 0.749482 0.499599 Ti\n0.999642 0.749636 0.001282 Mn\n0.498517 0.000120 0.499789 Mn\n0.998572 0.249833 0.001374 Mn\n0.499699 0.499874 0.503223 Mn\n0.283851 0.739435 0.212638 O\n0.763231 0.985102 0.731782 O\n0.265603 0.234259 0.231550 O\n0.768799 0.486405 0.730806 O\n0.005648 0.883204 0.050222 O\n0.503470 0.133375 0.554454 O\n0.004419 0.383142 0.054526 O\n0.492809 0.633333 0.548715 O\n0.217873 0.763284 0.718373 O\n0.735197 0.015893 0.235632 O\n0.232098 0.265887 0.735314 O\n0.731011 0.514509 0.234821 O\n0.005446 0.617522 0.931499 O\n0.508178 0.867508 0.427829 O\n0.003384 0.117448 0.921966 O\n0.503740 0.367239 0.425381 O\n0.793676 0.732931 0.288501 O\n0.275155 0.982635 0.769461 O\n0.778688 0.232391 0.274966 O\n0.280809 0.483235 0.777818 O\n0.713367 0.766368 0.790692 O\n0.229001 0.018798 0.273588 O\n0.725340 0.269324 0.779557 O\n0.225119 0.517331 0.281826 O\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.08057006498213923,
"volume": 496.4623028275725,
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"formula_full": "Sr4 La4 Ti4 Mn4 O24",
"formula_reduced": "SrLaTiMnO6",
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"updated_at": "2021-11-28T01:37:46.161000Z",
"spacegroup": 1
},
{
"id": "mp-1278251",
"created_at": "2022-09-04T14:40:19.119118Z",
"structure_string": "Sr2 La2 Ti2 Mn2 O12\n1.0\n-2.854705 4.915033 0.000495\n0.039369 3.300213 9.087483\n2.760514 4.860932 0.044320\nSr La Ti Mn O\n2 2 2 2 12\ndirect\n0.867899 0.373979 0.876115 Sr\n0.386438 0.874988 0.374523 Sr\n0.633688 0.121093 0.625781 La\n0.113502 0.619194 0.127687 La\n0.488098 0.497980 0.506607 Ti\n0.012916 0.997631 0.995800 Ti\n0.250550 0.249543 0.250906 Mn\n0.750071 0.750213 0.749500 Mn\n0.961688 0.870792 0.838913 O\n0.400581 0.384530 0.314522 O\n0.404254 0.886679 0.912541 O\n0.834272 0.377824 0.435426 O\n0.839752 0.878206 0.376782 O\n0.310697 0.372459 0.875079 O\n0.097449 0.619165 0.569080 O\n0.667984 0.123689 0.041022 O\n0.672465 0.627101 0.126601 O\n0.206063 0.127502 0.621914 O\n0.522741 0.626280 0.683751 O\n0.078887 0.121150 0.197446 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 248.97129423355432,
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"formula_full": "Sr2 La2 Ti2 Mn2 O12",
"formula_reduced": "SrLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -171.88525589,
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"energy_uncorrected": -160.30525589,
"band_gap": 1.5587,
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"updated_at": "2021-11-28T01:34:52.323000Z",
"spacegroup": 1
},
{
"id": "mp-1096712",
"created_at": "2022-09-04T14:39:41.791341Z",
"structure_string": "Sr1 La1 Tl2\n1.0\n-6.511275 6.796878 9.589337\n6.511275 -6.796878 9.589337\n6.511275 6.796878 -9.589337\nSr La Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 La\n0.000000 0.258279 0.258279 Tl\n0.000000 0.741721 0.741721 Tl\n",
"nsites": 4,
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"elements": [
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"Tl"
],
"chemical_system": "La-Sr-Tl",
"density": 0.6214389162052045,
"density_atomic": 0.0023563288793596164,
"volume": 1697.55590360845,
"volume_molar": 255.57301498747697,
"formula_full": "Sr1 La1 Tl2",
"formula_reduced": "SrLaTl2",
"formula_anonymous": "ABC2",
"energy": -5.59378196,
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"energy_above_hull": null,
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"energy_uncorrected": -5.59378196,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:27.196000Z",
"spacegroup": 71
},
{
"id": "mp-685195",
"created_at": "2022-09-04T14:46:37.805647Z",
"structure_string": "Sr3 La3 Tl3 As6 O24\n1.0\n3.742701 -6.482548 0.000000\n3.742701 6.482548 0.000000\n0.000000 0.000000 13.805214\nSr La Tl As O\n3 3 3 6 24\ndirect\n0.503487 0.999744 0.414903 Sr\n0.496257 0.496513 0.748236 Sr\n0.000256 0.503743 0.081569 Sr\n0.500440 0.000641 0.917756 La\n0.500201 0.499560 0.251089 La\n0.999359 0.499799 0.584423 La\n0.002706 0.013129 0.140647 Tl\n0.010423 0.997294 0.473980 Tl\n0.986871 0.989577 0.807313 Tl\n0.489960 0.000302 0.163483 As\n0.488832 0.999999 0.669926 As\n0.511167 0.511168 0.003259 As\n0.510342 0.510040 0.496816 As\n0.000001 0.488833 0.336592 As\n0.999698 0.489658 0.830150 As\n0.140443 0.697035 0.411603 O\n0.152395 0.698271 0.902809 O\n0.292539 0.875897 0.080453 O\n0.286502 0.864194 0.590223 O\n0.135806 0.422308 0.256890 O\n0.124103 0.416642 0.747120 O\n0.301729 0.454124 0.569476 O\n0.302965 0.443408 0.078269 O\n0.545876 0.847605 0.236142 O\n0.556592 0.859557 0.744936 O\n0.583358 0.707461 0.413787 O\n0.577692 0.713498 0.923556 O\n0.442913 0.301553 0.422264 O\n0.459227 0.303886 0.930330 O\n0.418965 0.133981 0.241986 O\n0.415978 0.123901 0.753518 O\n0.707923 0.584022 0.086852 O\n0.715016 0.581035 0.575319 O\n0.844659 0.540773 0.263664 O\n0.858641 0.557087 0.755598 O\n0.698447 0.141359 0.088931 O\n0.696114 0.155341 0.596997 O\n0.876099 0.292077 0.420185 O\n0.866019 0.284984 0.908652 O\n",
"nsites": 39,
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"elements": [
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],
"chemical_system": "As-La-O-Sr-Tl",
"density": 5.270571104381326,
"density_atomic": 0.058218443980925134,
"volume": 669.8907997743478,
"volume_molar": 10.344042795051534,
"formula_full": "Sr3 La3 Tl3 As6 O24",
"formula_reduced": "SrLaTl(AsO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -271.73620434,
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"energy_above_hull": null,
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"energy_uncorrected": -255.24820434,
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"total_magnetization": 2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.129000Z",
"spacegroup": 145
},
{
"id": "mp-1218170",
"created_at": "2022-09-04T14:40:08.240021Z",
"structure_string": "Sr1 La1 Tl1 Cu1 O5\n1.0\n3.808314 0.000000 0.000000\n0.000000 3.808314 0.000000\n0.000000 0.000000 8.940218\nSr La Tl Cu O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.783656 Sr\n0.500000 0.500000 0.196914 La\n0.000000 0.000000 0.496638 Tl\n0.000000 0.000000 0.991492 Cu\n0.000000 0.000000 0.730475 O\n0.000000 0.000000 0.262062 O\n0.000000 0.500000 0.010205 O\n0.500000 0.000000 0.010205 O\n0.500000 0.500000 0.478354 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
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"Tl",
"Cu",
"O"
],
"chemical_system": "Cu-La-O-Sr-Tl",
"density": 7.356801903811997,
"density_atomic": 0.06941109601098802,
"volume": 129.66226608171218,
"volume_molar": 8.676049084496048,
"formula_full": "Sr1 La1 Tl1 Cu1 O5",
"formula_reduced": "SrLaTlCuO5",
"formula_anonymous": "ABCDE5",
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"energy_above_hull": null,
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"energy_uncorrected": -55.01092809,
"band_gap": 0.0,
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"total_magnetization": 0.0033628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.160000Z",
"spacegroup": 99
},
{
"id": "mp-1272613",
"created_at": "2022-09-04T14:43:10.047995Z",
"structure_string": "Sr2 La2 V2 Fe2 O12\n1.0\n-3.971444 -0.000719 -3.925291\n0.000822 -7.835035 -0.002251\n-3.969225 0.001544 3.923112\nSr La V Fe O\n2 2 2 2 12\ndirect\n0.500015 0.247747 0.999941 Sr\n0.999977 0.752226 0.500039 Sr\n0.499977 0.756573 0.999998 La\n0.999988 0.243225 0.499953 La\n0.499949 0.000063 0.499867 V\n0.000003 0.500003 0.000022 V\n0.999970 0.999897 0.999943 Fe\n0.499989 0.499980 0.499983 Fe\n0.756949 0.500051 0.242601 O\n0.252119 0.999865 0.747963 O\n0.999991 0.747928 0.000059 O\n0.500121 0.243412 0.499836 O\n0.250388 0.500045 0.249960 O\n0.746624 0.999976 0.746633 O\n0.243059 0.500033 0.757419 O\n0.747981 0.000214 0.252123 O\n0.000028 0.252012 0.999973 O\n0.499920 0.756622 0.500249 O\n0.749621 0.500035 0.750057 O\n0.253330 0.000092 0.253382 O\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "Fe-La-O-Sr-V",
"density": 5.839816351870166,
"density_atomic": 0.0819182633119061,
"volume": 244.145800843573,
"volume_molar": 7.351401893214617,
"formula_full": "Sr2 La2 V2 Fe2 O12",
"formula_reduced": "SrLaVFeO6",
"formula_anonymous": "ABCDE6",
"energy": -164.64900265,
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"is_stable": null,
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"energy_uncorrected": -148.49300265,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:06.735000Z",
"spacegroup": 115
},
{
"id": "mp-1218148",
"created_at": "2022-09-04T14:42:12.082560Z",
"structure_string": "Sr2 La2 V2 Fe2 O12\n1.0\n-3.878411 -0.005273 -3.953947\n0.001363 -3.963926 -3.960598\n-3.896407 -7.928646 3.962947\nSr La V Fe O\n2 2 2 2 12\ndirect\n0.374554 0.250128 0.125284 Sr\n0.874397 0.250213 0.625235 Sr\n0.122356 0.751777 0.376698 La\n0.622506 0.749822 0.876782 La\n0.249187 0.499988 0.750664 V\n0.749034 0.500422 0.250485 V\n0.499808 0.000316 0.500120 Fe\n0.999798 0.000153 0.999760 Fe\n0.627639 0.250234 0.374356 O\n0.127093 0.250330 0.874093 O\n0.626449 0.748418 0.374147 O\n0.127383 0.747808 0.874326 O\n0.113776 0.256803 0.371873 O\n0.614141 0.257151 0.871799 O\n0.873356 0.748652 0.125060 O\n0.374014 0.749009 0.625739 O\n0.874605 0.250794 0.125885 O\n0.373657 0.252397 0.625341 O\n0.388268 0.742379 0.126146 O\n0.887979 0.743207 0.626207 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Fe-La-O-Sr-V",
"density": 5.849389727531232,
"density_atomic": 0.08205255423150595,
"volume": 243.7462207888288,
"volume_molar": 7.339370256541826,
"formula_full": "Sr2 La2 V2 Fe2 O12",
"formula_reduced": "SrLaVFeO6",
"formula_anonymous": "ABCDE6",
"energy": -164.73097803000002,
"energy_per_atom": -8.2365489015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -148.57497803,
"band_gap": 1.2001,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:47.693000Z",
"spacegroup": 216
}
]
}