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{
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{
"id": "mp-1218277",
"created_at": "2022-09-04T14:41:00.262211Z",
"structure_string": "Sr4 La8 Be4 O20\n1.0\n6.735375 0.000000 0.000000\n0.000000 7.400850 0.000000\n0.000000 0.000000 9.791039\nSr La Be O\n4 8 4 20\ndirect\n0.583009 0.981766 0.675344 Sr\n0.416991 0.481766 0.324656 Sr\n0.083009 0.481766 0.824656 Sr\n0.916991 0.981766 0.175344 Sr\n0.095919 0.746141 0.523819 La\n0.404081 0.746141 0.023819 La\n0.904081 0.246141 0.476181 La\n0.595919 0.246141 0.976181 La\n0.925073 0.527904 0.172271 La\n0.074927 0.027904 0.827729 La\n0.425073 0.027904 0.327729 La\n0.574927 0.527904 0.672271 La\n0.692459 0.749298 0.400570 Be\n0.807541 0.749298 0.900570 Be\n0.307541 0.249298 0.599430 Be\n0.192459 0.249298 0.099430 Be\n0.016028 0.749138 0.990290 O\n0.483972 0.749138 0.490290 O\n0.983972 0.249138 0.009710 O\n0.516028 0.249138 0.509710 O\n0.311081 0.059748 0.067506 O\n0.196205 0.440146 0.566873 O\n0.688919 0.559748 0.932494 O\n0.803795 0.940146 0.433127 O\n0.696205 0.940146 0.933127 O\n0.811081 0.559748 0.432494 O\n0.303795 0.440146 0.066873 O\n0.188919 0.059748 0.567506 O\n0.162800 0.745723 0.277979 O\n0.337200 0.745723 0.777979 O\n0.837200 0.245723 0.722021 O\n0.662800 0.245723 0.222021 O\n0.635408 0.750137 0.230583 O\n0.864592 0.750137 0.730583 O\n0.364592 0.250137 0.769417 O\n0.135408 0.250137 0.269417 O\n",
"nsites": 36,
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"elements": [
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"density": 6.184628158557412,
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"volume_molar": 8.164330268033,
"formula_full": "Sr4 La8 Be4 O20",
"formula_reduced": "SrLa2BeO5",
"formula_anonymous": "ABC2D5",
"energy": -287.00667671,
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"energy_uncorrected": -273.26667671,
"band_gap": 3.8306,
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"updated_at": "2021-11-28T01:35:08.906000Z",
"spacegroup": 33
},
{
"id": "mp-1218309",
"created_at": "2022-09-04T14:45:24.038358Z",
"structure_string": "Sr1 La2 Ce1 Mn2 Cr2 O12\n1.0\n5.520432 0.000000 0.000000\n-2.694993 4.833891 0.000000\n-2.556198 -1.555103 9.165077\nSr La Ce Mn Cr O\n1 2 1 2 2 12\ndirect\n0.742536 0.870159 0.621060 Sr\n0.753963 0.377518 0.129138 La\n0.256500 0.129600 0.380032 La\n0.242370 0.620731 0.870788 Ce\n0.502399 0.254468 0.753714 Mn\n0.997169 0.498332 0.500237 Mn\n0.492741 0.744315 0.246249 Cr\n0.001356 0.998189 0.999047 Cr\n0.170004 0.791340 0.117364 O\n0.187902 0.330103 0.628175 O\n0.737865 0.146948 0.333462 O\n0.748909 0.655944 0.843304 O\n0.307593 0.655788 0.404264 O\n0.334034 0.161174 0.914929 O\n0.247460 0.327429 0.163292 O\n0.262159 0.850684 0.677456 O\n0.650098 0.828896 0.072515 O\n0.678192 0.335980 0.593187 O\n0.822747 0.693013 0.368349 O\n0.864003 0.229388 0.883438 O\n",
"nsites": 20,
"nelements": 6,
"elements": [
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"Mn",
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"O"
],
"chemical_system": "Ce-Cr-La-Mn-O-Sr",
"density": 6.188079893633139,
"density_atomic": 0.08177564151253472,
"volume": 244.57160628858367,
"volume_molar": 7.364223194845761,
"formula_full": "Sr1 La2 Ce1 Mn2 Cr2 O12",
"formula_reduced": "SrLa2CeMn2Cr2O12",
"formula_anonymous": "ABC2D2E2F12",
"energy": -173.94447044999998,
"energy_per_atom": -8.6972235225,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -158.36647045,
"band_gap": 0.1641000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.903000Z",
"spacegroup": 1
},
{
"id": "mp-753651",
"created_at": "2022-09-04T14:41:12.744076Z",
"structure_string": "Sr1 La2 Cl8\n1.0\n6.353587 4.358241 0.000000\n-6.353587 4.358241 0.000000\n0.000000 1.392620 5.359950\nSr La Cl\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.317973 0.682027 0.500000 La\n0.682027 0.317973 0.500000 La\n0.677861 0.938380 0.578056 Cl\n0.938380 0.677861 0.578056 Cl\n0.629204 0.629204 0.188132 Cl\n0.761501 0.238499 0.000000 Cl\n0.238499 0.761501 0.000000 Cl\n0.370796 0.370796 0.811868 Cl\n0.322139 0.061620 0.421944 Cl\n0.061620 0.322139 0.421944 Cl\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.630860806213532,
"density_atomic": 0.03705712547044995,
"volume": 296.83899817787017,
"volume_molar": 16.250965728041066,
"formula_full": "Sr1 La2 Cl8",
"formula_reduced": "SrLa2Cl8",
"formula_anonymous": "AB2C8",
"energy": -57.21715581,
"energy_per_atom": -5.201559619090909,
"energy_above_hull": null,
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"energy_uncorrected": -52.30515581,
"band_gap": 3.4631,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.615000Z",
"spacegroup": 12
},
{
"id": "mp-755892",
"created_at": "2022-09-04T14:42:47.539829Z",
"structure_string": "Sr2 La4 Cl16\n1.0\n-6.724321 6.724321 3.763006\n6.724321 -6.724321 3.763006\n6.724321 6.724321 -3.763006\nSr La Cl\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Sr\n0.578395 0.236040 0.921130 La\n0.763960 0.685090 0.342355 La\n0.342735 0.421605 0.657645 La\n0.314910 0.657265 0.078870 La\n0.228147 0.132763 0.813054 Cl\n0.665630 0.469626 0.741875 Cl\n0.253455 0.823801 0.920710 Cl\n0.176199 0.096908 0.429654 Cl\n0.558848 0.044703 0.692665 Cl\n0.955297 0.647962 0.514145 Cl\n0.076245 0.334370 0.803995 Cl\n0.584907 0.771853 0.904616 Cl\n0.867237 0.680290 0.095384 Cl\n0.530374 0.272249 0.196005 Cl\n0.133817 0.441152 0.485855 Cl\n0.352038 0.866183 0.307335 Cl\n0.667255 0.746545 0.570346 Cl\n0.903092 0.332745 0.079290 Cl\n0.727751 0.923755 0.258125 Cl\n0.319710 0.415093 0.186946 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.1671510476733507,
"density_atomic": 0.03232443214475462,
"volume": 680.5997364928189,
"volume_molar": 18.63030642899393,
"formula_full": "Sr2 La4 Cl16",
"formula_reduced": "SrLa2Cl8",
"formula_anonymous": "AB2C8",
"energy": -113.9748938,
"energy_per_atom": -5.180676990909091,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -104.1508938,
"band_gap": 3.8396,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.779000Z",
"spacegroup": 82
},
{
"id": "mp-1301679",
"created_at": "2022-09-04T14:45:33.389080Z",
"structure_string": "Sr2 La4 Co6 O18\n1.0\n3.842798 -0.002080 3.843826\n0.004824 3.910657 3.836871\n-7.718071 -7.882981 7.723689\nSr La Co O\n2 4 6 18\ndirect\n0.330826 0.333023 0.416862 Sr\n0.334830 0.333954 0.916487 Sr\n0.668582 0.664703 0.085843 La\n0.667853 0.662681 0.585686 La\n0.999611 0.003132 0.248671 La\n0.999701 0.001428 0.748093 La\n0.334094 0.332094 0.666663 Co\n0.668261 0.667170 0.836373 Co\n0.997247 0.999473 0.497468 Co\n0.334578 0.333590 0.166534 Co\n0.663666 0.667040 0.336151 Co\n0.002055 0.000950 0.997422 Co\n0.823777 0.829293 0.413908 O\n0.838222 0.839629 0.920047 O\n0.826153 0.333028 0.416594 O\n0.835811 0.337464 0.918349 O\n0.319075 0.836117 0.418982 O\n0.338821 0.833687 0.910847 O\n0.180101 0.151562 0.085026 O\n0.161049 0.167729 0.592109 O\n0.490687 0.514538 0.247480 O\n0.508796 0.495164 0.740828 O\n0.491542 0.008900 0.245239 O\n0.500377 0.005982 0.744192 O\n0.177884 0.658846 0.087947 O\n0.168539 0.657979 0.588711 O\n0.994096 0.499335 0.240046 O\n0.995694 0.511494 0.747750 O\n0.675665 0.167236 0.093709 O\n0.672410 0.152779 0.585983 O\n",
"nsites": 30,
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"elements": [
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"O"
],
"chemical_system": "Co-La-O-Sr",
"density": 6.544500738133669,
"density_atomic": 0.08614936241787587,
"volume": 348.23240890027813,
"volume_molar": 6.990348611971173,
"formula_full": "Sr2 La4 Co6 O18",
"formula_reduced": "SrLa2(CoO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -226.8745358,
"energy_per_atom": -7.562484526666666,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.438000Z",
"spacegroup": 15
},
{
"id": "mp-1306042",
"created_at": "2022-09-04T14:41:36.942418Z",
"structure_string": "Sr1 La2 Co3 O9\n1.0\n3.866523 -0.005751 3.935306\n-3.861125 3.884248 -0.010910\n-3.830379 -3.864303 3.904974\nSr La Co O\n1 2 3 9\ndirect\n0.667126 0.332846 0.833750 Sr\n0.332715 0.664113 0.171798 La\n0.000093 0.001408 0.502331 La\n0.331868 0.666820 0.673689 Co\n0.000430 0.997995 0.999872 Co\n0.667060 0.333225 0.332125 Co\n0.677702 0.834696 0.834098 O\n0.321284 0.159068 0.170101 O\n0.005416 0.511651 0.488955 O\n0.492882 0.005095 0.488682 O\n0.164524 0.321344 0.832894 O\n0.834438 0.669282 0.171151 O\n0.491490 0.514342 0.493766 O\n0.170823 0.829601 0.833537 O\n0.842148 0.158516 0.173248 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"O"
],
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"density": 6.486835590196051,
"density_atomic": 0.08539027995653367,
"volume": 175.66402180242846,
"volume_molar": 7.052489771746221,
"formula_full": "Sr1 La2 Co3 O9",
"formula_reduced": "SrLa2(CoO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -112.88177838,
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"updated_at": "2021-11-28T01:35:27.276000Z",
"spacegroup": 8
},
{
"id": "mp-1308812",
"created_at": "2022-09-04T14:44:50.795605Z",
"structure_string": "Sr2 La4 Co6 O18\n1.0\n3.862849 0.012661 3.862073\n-0.026169 3.957605 3.900096\n-7.888785 -7.921285 7.864003\nSr La Co O\n2 4 6 18\ndirect\n0.320557 0.336584 0.418218 Sr\n0.346057 0.330517 0.914933 Sr\n0.682419 0.650715 0.082234 La\n0.665066 0.657059 0.584412 La\n0.983263 0.016290 0.251929 La\n0.002514 0.008056 0.747711 La\n0.333560 0.332776 0.166658 Co\n0.669689 0.667850 0.839062 Co\n0.996755 0.999176 0.494424 Co\n0.333340 0.333067 0.666652 Co\n0.660644 0.670690 0.336715 Co\n0.005628 0.996963 0.996408 Co\n0.789692 0.842818 0.440809 O\n0.876462 0.826210 0.891727 O\n0.824523 0.326834 0.411761 O\n0.841037 0.343105 0.922937 O\n0.305457 0.810901 0.395498 O\n0.360702 0.857021 0.937757 O\n0.124339 0.170877 0.110385 O\n0.218246 0.103006 0.570922 O\n0.543045 0.493962 0.223616 O\n0.449261 0.562360 0.762337 O\n0.475639 0.060402 0.256687 O\n0.486728 0.032151 0.744964 O\n0.192319 0.605142 0.076787 O\n0.179254 0.633860 0.587961 O\n0.977758 0.578001 0.257608 O\n0.971790 0.469077 0.728427 O\n0.689721 0.087396 0.075953 O\n0.694533 0.197136 0.604512 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-La-O-Sr",
"density": 6.320915372777616,
"density_atomic": 0.08320616820916303,
"volume": 360.55019292062855,
"volume_molar": 7.237613376043936,
"formula_full": "Sr2 La4 Co6 O18",
"formula_reduced": "SrLa2(CoO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -226.91883051,
"energy_per_atom": -7.563961017,
"energy_above_hull": null,
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"energy_uncorrected": -204.72483051,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.123000Z",
"spacegroup": 2
},
{
"id": "mp-1218251",
"created_at": "2022-09-04T14:47:28.449183Z",
"structure_string": "Sr2 La4 Co6 O18\n1.0\n3.887508 0.000992 3.808439\n0.000395 3.890986 3.808881\n-7.767260 -7.772201 7.606534\nSr La Co O\n2 4 6 18\ndirect\n0.333259 0.333797 0.419071 Sr\n0.333088 0.333329 0.914327 Sr\n0.666363 0.667335 0.081158 La\n0.666391 0.666273 0.585600 La\n0.999714 0.000788 0.252088 La\n0.998276 0.000703 0.747629 La\n0.333041 0.332880 0.666617 Co\n0.333189 0.333716 0.166773 Co\n0.665939 0.666318 0.332740 Co\n0.666919 0.666790 0.833286 Co\n0.999362 0.999829 0.499997 Co\n0.001002 0.000953 0.000553 Co\n0.834548 0.835865 0.413898 O\n0.833263 0.830997 0.919180 O\n0.829591 0.342484 0.412880 O\n0.837681 0.324893 0.920772 O\n0.340563 0.830464 0.412404 O\n0.327615 0.836143 0.921165 O\n0.160395 0.163198 0.084843 O\n0.162686 0.162850 0.584581 O\n0.506031 0.504509 0.248567 O\n0.505906 0.500241 0.748637 O\n0.506701 0.989352 0.245698 O\n0.502210 0.996691 0.744551 O\n0.160810 0.678295 0.087730 O\n0.163394 0.669420 0.589001 O\n0.990893 0.505834 0.245931 O\n0.997980 0.499651 0.744969 O\n0.675769 0.160572 0.087360 O\n0.667422 0.165831 0.587996 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-La-O-Sr",
"density": 6.6019831291165305,
"density_atomic": 0.08690603913495126,
"volume": 345.2004060778189,
"volume_molar": 6.929484786032617,
"formula_full": "Sr2 La4 Co6 O18",
"formula_reduced": "SrLa2(CoO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -226.29915023,
"energy_per_atom": -7.543305007666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:07.268000Z",
"spacegroup": 164
},
{
"id": "mp-1299481",
"created_at": "2022-09-04T14:46:30.685826Z",
"structure_string": "Sr2 La4 Co6 O18\n1.0\n3.894556 0.002476 3.884829\n-7.784722 0.004372 3.880320\n0.002808 -7.716629 3.876932\nSr La Co O\n2 4 6 18\ndirect\n0.666328 0.581762 0.247948 Sr\n0.666752 0.082076 0.751001 Sr\n0.327158 0.412510 0.755155 La\n0.335957 0.922785 0.247324 La\n0.003046 0.249814 0.250826 La\n0.996718 0.747943 0.754284 La\n0.664563 0.831437 0.500875 Co\n0.667331 0.333265 0.999940 Co\n0.331710 0.665760 0.001706 Co\n0.333865 0.166552 0.501167 Co\n0.998106 0.498220 0.500614 Co\n0.000012 0.999545 0.999523 Co\n0.669039 0.834545 0.996750 O\n0.666634 0.333675 0.500387 O\n0.166879 0.579549 0.246270 O\n0.167897 0.085256 0.751921 O\n0.167442 0.834909 0.997069 O\n0.173143 0.331249 0.500834 O\n0.332167 0.170550 0.005402 O\n0.321140 0.669725 0.501568 O\n0.000443 0.494412 0.995161 O\n0.013112 0.001826 0.495201 O\n0.488006 0.737127 0.755973 O\n0.495249 0.243488 0.248343 O\n0.837579 0.422383 0.752695 O\n0.840836 0.930453 0.243733 O\n0.498550 0.493783 0.994982 O\n0.494927 0.000258 0.495694 O\n0.836490 0.172086 0.003951 O\n0.838924 0.673059 0.503702 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-La-O-Sr",
"density": 6.50914161324821,
"density_atomic": 0.08568390810953008,
"volume": 350.12408586278394,
"volume_molar": 7.02832176177337,
"formula_full": "Sr2 La4 Co6 O18",
"formula_reduced": "SrLa2(CoO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -226.26038839,
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"energy_above_hull": null,
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{
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"elements": [
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],
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"formula_full": "Sr1 La2 Cu2 O6",
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},
{
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"structure_string": "Sr1 La2 Fe2 O7\n1.0\n-1.976707 1.976707 10.235009\n1.976707 -1.976707 10.235009\n1.976707 1.976707 -10.235009\nSr La Fe O\n1 2 2 7\ndirect\n0.682726 0.682726 0.000000 Sr\n0.317536 0.317536 0.000000 La\n0.505334 0.505334 0.000000 La\n0.902815 0.902815 0.000000 Fe\n0.100657 0.100657 0.000000 Fe\n0.901022 0.401022 0.500000 O\n0.401022 0.901022 0.500000 O\n0.092733 0.592733 0.500000 O\n0.592733 0.092733 0.500000 O\n0.800717 0.800717 0.000000 O\n0.203154 0.203154 0.000000 O\n0.999551 0.999551 0.000000 O\n",
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"elements": [
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"density": 6.1152982144322285,
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"volume": 159.96789154931835,
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"formula_full": "Sr1 La2 Fe2 O7",
"formula_reduced": "SrLa2Fe2O7",
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},
{
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"structure_string": "Sr4 La8 Fe12 O36\n1.0\n5.557368 0.000000 0.000000\n0.000000 9.674241 0.000000\n0.000000 0.105338 13.709528\nSr La Fe O\n4 8 12 36\ndirect\n0.494192 0.498301 0.751415 Sr\n0.994192 0.001699 0.248585 Sr\n0.505808 0.501699 0.248585 Sr\n0.005808 0.998301 0.751415 Sr\n0.499714 0.170103 0.419267 La\n0.495782 0.837154 0.085050 La\n0.995782 0.662846 0.914950 La\n0.999714 0.329897 0.580733 La\n0.500286 0.829897 0.580733 La\n0.504218 0.162846 0.914950 La\n0.000286 0.670103 0.419267 La\n0.004218 0.337154 0.085050 La\n0.500000 0.500000 0.000000 Fe\n0.499753 0.166132 0.669000 Fe\n0.500247 0.833868 0.331000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000247 0.666132 0.669000 Fe\n0.999753 0.333868 0.331000 Fe\n0.499684 0.833329 0.832023 Fe\n0.500000 0.500000 0.500000 Fe\n0.500316 0.166671 0.167977 Fe\n0.999684 0.666671 0.167977 Fe\n0.000316 0.333329 0.832023 Fe\n0.000000 0.000000 0.500000 Fe\n0.738254 0.771110 0.232862 O\n0.747668 0.441105 0.904054 O\n0.738205 0.105707 0.567144 O\n0.247668 0.058895 0.095946 O\n0.238254 0.728890 0.767138 O\n0.238205 0.394293 0.432856 O\n0.264438 0.944638 0.910947 O\n0.256769 0.612733 0.571545 O\n0.254452 0.276802 0.237800 O\n0.754452 0.223198 0.762200 O\n0.756769 0.887267 0.428455 O\n0.764438 0.555362 0.089053 O\n0.261746 0.228890 0.767138 O\n0.261795 0.894293 0.432856 O\n0.252332 0.558895 0.095946 O\n0.752332 0.941105 0.904054 O\n0.761795 0.605707 0.567144 O\n0.761746 0.271110 0.232862 O\n0.735562 0.055362 0.089053 O\n0.745548 0.723198 0.762200 O\n0.743231 0.387267 0.428455 O\n0.245548 0.776802 0.237800 O\n0.235562 0.444638 0.910947 O\n0.243231 0.112733 0.571545 O\n0.504554 0.026047 0.275927 O\n0.495447 0.692637 0.942590 O\n0.496077 0.352006 0.601362 O\n0.995447 0.807363 0.057410 O\n0.004554 0.473953 0.724073 O\n0.996077 0.147994 0.398638 O\n0.495446 0.973953 0.724073 O\n0.503923 0.647994 0.398638 O\n0.504553 0.307363 0.057410 O\n0.004553 0.192637 0.942590 O\n0.003923 0.852006 0.601362 O\n0.995446 0.526047 0.275927 O\n",
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],
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"formula_full": "Sr4 La8 Fe12 O36",
"formula_reduced": "SrLa2(FeO3)3",
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"energy": -483.87954934,
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"updated_at": "2021-11-28T01:38:15.096000Z",
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]
}