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{
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{
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"structure_string": "Sr4 La1 Cr1 Fe4 O15\n1.0\n2.764873 8.273419 0.000000\n-2.764873 8.273419 0.000000\n0.000000 1.821567 6.529707\nSr La Cr Fe O\n4 1 1 4 15\ndirect\n0.599639 0.599639 0.101162 Sr\n0.999960 0.999960 0.500662 Sr\n0.400152 0.400152 0.899100 Sr\n0.199871 0.199871 0.699078 Sr\n0.799041 0.799041 0.299412 La\n0.198927 0.198927 0.199204 Cr\n0.599457 0.599457 0.600481 Fe\n0.000428 0.000428 0.999026 Fe\n0.400381 0.400381 0.399594 Fe\n0.799454 0.799454 0.800822 Fe\n0.298045 0.298045 0.298494 O\n0.500265 0.500265 0.498687 O\n0.898053 0.898053 0.905489 O\n0.702593 0.702593 0.693004 O\n0.101703 0.101703 0.104879 O\n0.095836 0.602846 0.592338 O\n0.299679 0.800122 0.801464 O\n0.701360 0.192146 0.201947 O\n0.502593 0.999641 0.006846 O\n0.900789 0.407021 0.397857 O\n0.602846 0.095836 0.592338 O\n0.800122 0.299679 0.801464 O\n0.192146 0.701360 0.201947 O\n0.999641 0.502593 0.006846 O\n0.407021 0.900789 0.397857 O\n",
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"formula_full": "Sr4 La1 Cr1 Fe4 O15",
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{
"id": "mp-1218676",
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"structure_string": "Sr4 La1 Fe2 Co3 O15\n1.0\n-5.488430 0.000000 0.000000\n-0.055155 -6.759343 0.000000\n2.699546 2.376397 8.016765\nSr La Fe Co O\n4 1 2 3 15\ndirect\n0.697071 0.299896 0.900614 Sr\n0.102319 0.900177 0.701009 Sr\n0.897681 0.099823 0.298991 Sr\n0.302929 0.700104 0.099386 Sr\n0.500000 0.500000 0.500000 La\n0.298542 0.198497 0.097977 Fe\n0.701458 0.801503 0.902023 Fe\n0.102986 0.400524 0.701161 Co\n0.500000 0.000000 0.500000 Co\n0.897014 0.599476 0.298839 Co\n0.716264 0.786753 0.395454 O\n0.283736 0.213247 0.604546 O\n0.901065 0.584870 0.786743 O\n0.098935 0.415130 0.213257 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.592226 0.399389 0.208878 O\n0.228022 0.808160 0.408626 O\n0.407774 0.600611 0.791122 O\n0.771978 0.191840 0.591374 O\n0.393562 0.111515 0.306614 O\n0.000000 0.500000 0.500000 O\n0.606438 0.888485 0.693386 O\n0.803687 0.695669 0.096918 O\n0.196313 0.304331 0.903082 O\n",
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"formula_full": "Sr4 La1 Fe2 Co3 O15",
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{
"id": "mp-1218501",
"created_at": "2022-09-04T14:42:07.765662Z",
"structure_string": "Sr4 La1 Mn5 O13\n1.0\n3.893920 0.000000 0.000000\n0.000000 8.795782 0.000000\n0.000000 0.093579 8.842713\nSr La Mn O\n4 1 5 13\ndirect\n0.500000 0.887698 0.284592 Sr\n0.500000 0.116793 0.717246 Sr\n0.500000 0.280335 0.117503 Sr\n0.500000 0.496172 0.497154 Sr\n0.500000 0.722039 0.883038 La\n0.000000 0.002628 0.000941 Mn\n0.000000 0.803300 0.592016 Mn\n0.000000 0.196309 0.405514 Mn\n0.000000 0.595907 0.193705 Mn\n0.000000 0.403121 0.806813 Mn\n0.000000 0.776277 0.060104 O\n0.000000 0.217823 0.927728 O\n0.000000 0.071157 0.225462 O\n0.000000 0.919610 0.778166 O\n0.500000 0.584816 0.152649 O\n0.500000 0.428262 0.839954 O\n0.500000 0.828393 0.585396 O\n0.500000 0.167287 0.423037 O\n0.000000 0.607982 0.725591 O\n0.000000 0.399493 0.286802 O\n0.000000 0.707918 0.397184 O\n0.000000 0.294480 0.602049 O\n0.500000 0.992199 0.997358 O\n",
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"formula_full": "Sr4 La1 Mn5 O13",
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{
"id": "mp-1218579",
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"structure_string": "Sr4 La1 Mn5 O13\n1.0\n0.000008 3.873345 -0.000003\n-0.025107 -0.000007 8.843152\n8.900727 0.000019 -0.068337\nSr La Mn O\n4 1 5 13\ndirect\n0.500017 0.899308 0.321261 Sr\n0.500015 0.100710 0.678727 Sr\n0.499995 0.701644 0.884977 Sr\n0.499999 0.298329 0.115043 Sr\n0.500070 0.500001 0.500007 La\n0.000025 0.800418 0.605063 Mn\n0.999996 0.199608 0.394910 Mn\n0.000013 0.606323 0.196923 Mn\n0.000013 0.393656 0.803100 Mn\n0.999717 0.000009 0.000034 Mn\n0.000035 0.685254 0.413412 O\n0.000022 0.314738 0.586598 O\n0.500017 0.587041 0.164687 O\n0.500012 0.412936 0.835352 O\n0.000033 0.000014 0.500035 O\n0.999978 0.796440 0.078794 O\n0.999976 0.203618 0.921207 O\n0.999998 0.916645 0.801329 O\n0.999992 0.083267 0.198495 O\n0.000027 0.595949 0.713889 O\n0.000022 0.404061 0.286124 O\n0.500025 0.791235 0.599891 O\n0.500002 0.208796 0.400141 O\n",
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"formula_full": "Sr4 La1 Mn5 O13",
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{
"id": "mp-1218562",
"created_at": "2022-09-04T14:43:11.971573Z",
"structure_string": "Sr4 La1 Ti5 O15\n1.0\n2.795007 8.379726 0.000000\n-2.795007 8.379726 0.000000\n0.000000 1.861034 6.583646\nSr La Ti O\n4 1 5 15\ndirect\n0.600458 0.600458 0.599778 Sr\n0.200347 0.200347 0.200131 Sr\n0.799653 0.799653 0.799869 Sr\n0.399542 0.399542 0.400222 Sr\n0.000000 0.000000 0.000000 La\n0.200688 0.200688 0.698211 Ti\n0.799312 0.799312 0.301789 Ti\n0.399070 0.399070 0.900317 Ti\n0.000000 0.000000 0.500000 Ti\n0.600930 0.600930 0.099683 Ti\n0.393644 0.901036 0.901516 O\n0.000000 0.500000 0.500000 O\n0.606356 0.098964 0.098484 O\n0.197201 0.704566 0.704602 O\n0.802799 0.295434 0.295398 O\n0.299900 0.299900 0.800777 O\n0.901685 0.901685 0.394144 O\n0.500000 0.500000 0.000000 O\n0.098315 0.098315 0.605856 O\n0.700100 0.700100 0.199223 O\n0.500000 0.000000 0.500000 O\n0.098964 0.606356 0.098484 O\n0.704566 0.197201 0.704602 O\n0.295434 0.802799 0.295398 O\n0.901036 0.393644 0.901516 O\n",
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{
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"structure_string": "Sr4 La2 Bi2 O12\n1.0\n6.052089 -0.004529 0.010298\n0.004783 6.218674 -0.004909\n0.032045 0.006880 8.673686\nSr La Bi O\n4 2 2 12\ndirect\n0.512635 0.548194 0.250548 Sr\n0.987336 0.048192 0.249415 Sr\n0.487365 0.451806 0.749452 Sr\n0.012664 0.951808 0.750585 Sr\n0.500000 -0.000000 -0.000000 La\n0.000000 0.500000 0.500000 La\n0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.182435 0.213241 0.941832 O\n0.317573 0.713198 0.558184 O\n0.817565 0.786759 0.058168 O\n0.682427 0.286802 0.441816 O\n0.286867 0.689182 0.946254 O\n0.213091 0.189172 0.553766 O\n0.713133 0.310818 0.053746 O\n0.786909 0.810828 0.446234 O\n0.394580 0.955810 0.264623 O\n0.105370 0.455794 0.235398 O\n0.605420 0.044190 0.735377 O\n0.894630 0.544206 0.764602 O\n",
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},
{
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"structure_string": "Sr4 La2 Cl14\n1.0\n10.600514 0.000000 0.000000\n0.000000 7.965855 0.000000\n0.000000 2.983163 7.907821\nSr La Cl\n4 2 14\ndirect\n0.028824 0.232384 0.237718 Sr\n0.471176 0.232384 0.237718 Sr\n0.528824 0.767616 0.762282 Sr\n0.971176 0.767616 0.762282 Sr\n0.250000 0.742025 0.204991 La\n0.750000 0.257975 0.795009 La\n0.250000 0.124049 0.070323 Cl\n0.991237 0.374913 0.861737 Cl\n0.508763 0.374913 0.861737 Cl\n0.076929 0.844774 0.420271 Cl\n0.423071 0.844774 0.420271 Cl\n0.750000 0.193973 0.152039 Cl\n0.750000 0.639509 0.614732 Cl\n0.250000 0.360491 0.385268 Cl\n0.250000 0.806027 0.847961 Cl\n0.576929 0.155226 0.579729 Cl\n0.923071 0.155226 0.579729 Cl\n0.491237 0.625087 0.138263 Cl\n0.008763 0.625087 0.138263 Cl\n0.750000 0.875951 0.929677 Cl\n",
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{
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"structure_string": "Sr4 La2 Cu4 Bi4 O16\n1.0\n2.805088 -15.467292 0.000000\n2.805088 15.467292 0.000000\n0.000000 0.000000 5.403976\nSr La Cu Bi O\n4 2 4 4 16\ndirect\n0.614444 0.887575 0.500000 Sr\n0.385556 0.112425 0.500000 Sr\n0.112425 0.385556 0.000000 Sr\n0.887575 0.614444 0.000000 Sr\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.055068 0.443869 0.500000 Cu\n0.944932 0.556131 0.500000 Cu\n0.556131 0.944932 0.000000 Cu\n0.443869 0.055068 0.000000 Cu\n0.228950 0.322586 0.500000 Bi\n0.771050 0.677414 0.500000 Bi\n0.677414 0.771050 0.000000 Bi\n0.322586 0.228950 0.000000 Bi\n0.125716 0.354583 0.500000 O\n0.874284 0.645417 0.500000 O\n0.645417 0.874284 0.000000 O\n0.354583 0.125716 0.000000 O\n0.697060 0.302940 0.750000 O\n0.302940 0.697060 0.250000 O\n0.302940 0.697060 0.750000 O\n0.697060 0.302940 0.250000 O\n0.611611 0.710217 0.500000 O\n0.388389 0.289783 0.500000 O\n0.289783 0.388389 0.000000 O\n0.710217 0.611611 0.000000 O\n0.802876 0.197124 0.750000 O\n0.197124 0.802876 0.250000 O\n0.197124 0.802876 0.750000 O\n0.802876 0.197124 0.250000 O\n",
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},
{
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"structure_string": "Sr4 La2 F14\n1.0\n2.053162 3.606986 0.000000\n-2.053162 3.606986 0.000000\n0.000000 0.509425 21.085488\nSr La F\n4 2 14\ndirect\n0.021551 0.021551 0.005086 Sr\n0.352530 0.352530 0.170891 Sr\n0.669151 0.669151 0.333343 Sr\n0.998806 0.998806 0.497170 Sr\n0.337720 0.337720 0.670612 La\n0.671744 0.671744 0.843812 La\n0.681729 0.681729 0.214761 F\n0.715407 0.715407 0.063458 F\n0.999369 0.999369 0.375218 F\n0.027989 0.027989 0.130269 F\n0.332136 0.332136 0.544636 F\n0.339649 0.339649 0.292558 F\n0.667775 0.667775 0.681833 F\n0.667961 0.667961 0.456850 F\n0.995351 0.995351 0.731909 F\n0.998692 0.998692 0.862139 F\n0.999470 0.999470 0.613209 F\n0.320764 0.320764 0.911044 F\n0.329195 0.329195 0.788467 F\n0.647676 0.647676 0.953567 F\n",
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"elements": [
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],
"chemical_system": "F-La-Sr",
"density": 4.754838222118989,
"density_atomic": 0.06403960859461046,
"volume": 312.30671827815,
"volume_molar": 9.403775088823423,
"formula_full": "Sr4 La2 F14",
"formula_reduced": "Sr2LaF7",
"formula_anonymous": "AB2C7",
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"energy_uncorrected": -121.33631314,
"band_gap": 4.8865,
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"updated_at": "2021-11-28T01:37:12.029000Z",
"spacegroup": 8
},
{
"id": "mp-541332",
"created_at": "2022-09-04T14:46:13.107943Z",
"structure_string": "Sr4 La2 Ga2 Cu4 O14\n1.0\n-2.746940 2.813965 11.660368\n2.746940 -2.813965 11.660368\n2.746940 2.813965 -11.660368\nSr La Ga Cu O\n4 2 2 4 14\ndirect\n0.173711 0.652959 0.519726 Sr\n0.826289 0.346015 0.479247 Sr\n0.633232 0.152959 0.479247 Sr\n0.366768 0.846015 0.519726 Sr\n0.000000 0.502038 0.502038 La\n0.500000 0.002038 0.502038 La\n0.179733 0.220608 0.900340 Ga\n0.820267 0.720608 0.040875 Ga\n0.075796 0.080024 0.001328 Cu\n0.924204 0.925532 0.004228 Cu\n0.578695 0.580024 0.004228 Cu\n0.421305 0.425532 0.001328 Cu\n0.874574 0.374729 0.749304 O\n0.125426 0.874729 0.500155 O\n0.819523 0.322333 0.001767 O\n0.180477 0.182244 0.502810 O\n0.820566 0.822333 0.502810 O\n0.179434 0.682244 0.001767 O\n0.315050 0.818825 0.000046 O\n0.684950 0.684996 0.503775 O\n0.318779 0.318825 0.503775 O\n0.681221 0.184996 0.000046 O\n0.626709 0.714194 0.984662 O\n0.373291 0.357952 0.087485 O\n0.229533 0.214194 0.087485 O\n0.770467 0.857952 0.984662 O\n",
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"elements": [
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],
"chemical_system": "Cu-Ga-La-O-Sr",
"density": 5.738475626298051,
"density_atomic": 0.07211626648486906,
"volume": 360.52892457286515,
"volume_molar": 8.35059973780468,
"formula_full": "Sr4 La2 Ga2 Cu4 O14",
"formula_reduced": "Sr2LaGaCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -172.87293745,
"energy_per_atom": -6.648959132692307,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:30.419000Z",
"spacegroup": 46
},
{
"id": "mp-1218758",
"created_at": "2022-09-04T14:43:10.598761Z",
"structure_string": "Sr4 La2 Ga2 O10\n1.0\n-6.878752 0.024386 0.000000\n-0.024386 6.878752 0.000000\n-3.451569 3.451569 -5.727368\nSr La Ga O\n4 2 2 10\ndirect\n0.250000 0.250000 0.500000 Sr\n0.750000 0.750000 0.500000 Sr\n0.824154 0.675846 0.000000 Sr\n0.175846 0.324154 0.000000 Sr\n0.680819 0.180819 0.000000 La\n0.319181 0.819181 0.000000 La\n0.751747 0.251747 0.496506 Ga\n0.248253 0.748253 0.503494 Ga\n0.213860 0.998406 0.287734 O\n0.498406 0.713860 0.287734 O\n0.002877 0.502877 0.290345 O\n0.706778 0.206778 0.290345 O\n0.786140 0.001594 0.712266 O\n0.501594 0.286140 0.712266 O\n0.997123 0.497123 0.709655 O\n0.293222 0.793222 0.709655 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-La-O-Sr",
"density": 5.684630009845903,
"density_atomic": 0.06642071868310949,
"volume": 270.99977773316874,
"volume_molar": 9.066660041321422,
"formula_full": "Sr4 La2 Ga2 O10",
"formula_reduced": "Sr2LaGaO5",
"formula_anonymous": "ABC2D5",
"energy": -128.16090412,
"energy_per_atom": -7.120050228888889,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -121.29090412,
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"updated_at": "2021-11-28T01:36:00.871000Z",
"spacegroup": 69
}
]
}