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{
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{
"id": "mp-1218631",
"created_at": "2022-09-04T14:44:57.623090Z",
"structure_string": "Sr6 La2 Ta4 Fe4 O24\n1.0\n0.001935 5.694649 -0.013520\n-5.689579 -0.022862 8.084007\n5.696782 -0.016932 8.094677\nSr La Ta Fe O\n6 2 4 4 24\ndirect\n0.524771 0.123384 0.627606 Sr\n0.524547 0.623053 0.127835 Sr\n0.023904 0.877047 0.874345 Sr\n0.024337 0.377312 0.374039 Sr\n0.474448 0.875244 0.372726 Sr\n0.474568 0.375655 0.872657 Sr\n0.957403 0.118498 0.123715 La\n0.957190 0.618337 0.623972 La\n0.496072 0.752123 0.749870 Ta\n0.496237 0.251987 0.249842 Ta\n0.002299 0.247202 0.749231 Ta\n0.001960 0.747285 0.249158 Ta\n0.998134 0.498452 0.999912 Fe\n0.497582 0.499894 0.500014 Fe\n0.998154 0.998478 0.499909 Fe\n0.497435 0.000021 0.999883 Fe\n0.525677 0.660418 0.600015 O\n0.525831 0.160567 0.099930 O\n0.995681 0.154949 0.597578 O\n0.994680 0.654819 0.097619 O\n0.484655 0.337480 0.401147 O\n0.484391 0.837190 0.901320 O\n0.005221 0.837088 0.412126 O\n0.006179 0.337172 0.912123 O\n0.726934 0.098774 0.367418 O\n0.726995 0.598793 0.867340 O\n0.801858 0.095013 0.877865 O\n0.800141 0.594841 0.377968 O\n0.279523 0.901446 0.625691 O\n0.279518 0.401411 0.125704 O\n0.197172 0.914645 0.129561 O\n0.198941 0.414908 0.629487 O\n0.219708 0.121547 0.336431 O\n0.219619 0.621511 0.836347 O\n0.287799 0.139707 0.834845 O\n0.286090 0.639792 0.334384 O\n0.775688 0.876296 0.655716 O\n0.775761 0.376287 0.155725 O\n0.725574 0.870761 0.164208 O\n0.727325 0.370616 0.664732 O\n",
"nsites": 40,
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"elements": [
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"O"
],
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"density": 6.758046983626228,
"density_atomic": 0.0762601543049899,
"volume": 524.5203129281197,
"volume_molar": 7.896837889830961,
"formula_full": "Sr6 La2 Ta4 Fe4 O24",
"formula_reduced": "Sr3LaTa2(FeO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -345.16921405,
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"energy_above_hull": null,
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"energy_uncorrected": -319.65721405,
"band_gap": 1.3790000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.448000Z",
"spacegroup": 1
},
{
"id": "mp-1570791",
"created_at": "2022-09-04T14:41:04.608165Z",
"structure_string": "Sr6 La2 Ti4 Mn4 O24\n1.0\n3.983334 -0.004506 3.914808\n-3.980691 7.785607 3.903541\n-3.964569 -7.778562 3.905099\nSr La Ti Mn O\n6 2 4 4 24\ndirect\n0.999731 0.374982 0.124990 Sr\n0.500282 0.875001 0.124993 Sr\n0.001346 0.624115 0.871748 Sr\n0.501447 0.124069 0.871704 Sr\n0.498666 0.625865 0.378219 Sr\n0.998554 0.125903 0.378255 Sr\n0.499503 0.374895 0.624966 La\n0.000483 0.875062 0.625007 La\n0.501006 0.500056 0.999207 Ti\n0.000808 0.000070 0.999241 Ti\n0.499247 0.249830 0.250578 Ti\n0.999065 0.749799 0.250573 Ti\n0.499243 0.999244 0.500622 Mn\n0.000758 0.250751 0.749338 Mn\n0.999012 0.499334 0.500739 Mn\n0.501009 0.750620 0.749273 Mn\n0.249880 0.624906 0.624916 O\n0.749819 0.124870 0.624880 O\n0.000774 0.375010 0.625024 O\n0.499309 0.874947 0.624874 O\n0.750579 0.624718 0.624744 O\n0.250776 0.124626 0.624643 O\n0.249983 0.125074 0.125081 O\n0.749996 0.625090 0.125098 O\n0.500338 0.375087 0.125174 O\n0.999563 0.875012 0.125023 O\n0.749853 0.125086 0.125083 O\n0.249820 0.625117 0.125113 O\n0.749582 0.876243 0.868829 O\n0.250554 0.375883 0.868761 O\n0.750548 0.373833 0.381266 O\n0.249622 0.874231 0.381357 O\n0.002106 0.623799 0.379523 O\n0.502513 0.123722 0.379475 O\n0.497873 0.626259 0.870540 O\n0.997500 0.126283 0.870562 O\n0.263912 0.370531 0.379353 O\n0.762889 0.870318 0.379108 O\n0.235599 0.879726 0.870903 O\n0.736452 0.380032 0.871215 O\n",
"nsites": 40,
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"elements": [
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"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.4837824378959805,
"density_atomic": 0.08262551134657863,
"volume": 484.1119812525835,
"volume_molar": 7.288476236763848,
"formula_full": "Sr6 La2 Ti4 Mn4 O24",
"formula_reduced": "Sr3LaTi2Mn2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -332.63976636,
"energy_per_atom": -8.315994159,
"energy_above_hull": null,
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"energy_uncorrected": -309.47976636,
"band_gap": 0.3762000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.88e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.974000Z",
"spacegroup": 12
},
{
"id": "mp-1573704",
"created_at": "2022-09-04T14:47:41.822155Z",
"structure_string": "Sr6 La2 Ti4 Mn4 O24\n1.0\n3.987196 -0.004920 3.912172\n-3.986481 7.775931 3.902122\n-3.972207 -7.771651 3.907052\nSr La Ti Mn O\n6 2 4 4 24\ndirect\n0.000889 0.374801 0.125273 Sr\n0.500495 0.874501 0.125197 Sr\n0.000983 0.623481 0.869891 Sr\n0.500872 0.123448 0.869851 Sr\n0.500636 0.624706 0.377371 Sr\n0.000682 0.124709 0.377374 Sr\n0.499086 0.373609 0.620602 La\n0.999811 0.873338 0.620571 La\n0.499231 0.499270 0.996351 Ti\n0.999157 0.999180 0.996302 Ti\n0.500968 0.248085 0.247297 Ti\n0.000968 0.748055 0.247353 Ti\n0.502810 0.998009 0.500292 Mn\n0.000693 0.250326 0.749281 Mn\n0.002831 0.498111 0.500229 Mn\n0.500357 0.750201 0.749333 Mn\n0.252410 0.621223 0.623409 O\n0.752594 0.121149 0.623368 O\n0.005650 0.372535 0.623209 O\n0.504673 0.872512 0.623268 O\n0.763172 0.618939 0.621969 O\n0.263353 0.119041 0.621951 O\n0.246650 0.127556 0.127815 O\n0.746531 0.627564 0.127875 O\n0.496824 0.377991 0.128020 O\n0.996753 0.877894 0.127876 O\n0.744028 0.128045 0.126269 O\n0.243872 0.627975 0.126347 O\n0.745375 0.878616 0.872821 O\n0.245399 0.378641 0.872892 O\n0.753064 0.374006 0.381590 O\n0.253033 0.874027 0.381573 O\n0.004768 0.624158 0.380507 O\n0.504795 0.124144 0.380489 O\n0.493377 0.629573 0.873956 O\n0.993664 0.129419 0.873754 O\n0.262069 0.373048 0.383486 O\n0.761872 0.872900 0.383581 O\n0.227737 0.882547 0.870748 O\n0.727869 0.382666 0.870661 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.484001199711938,
"density_atomic": 0.08262880748516752,
"volume": 484.0926695835505,
"volume_molar": 7.288185492790778,
"formula_full": "Sr6 La2 Ti4 Mn4 O24",
"formula_reduced": "Sr3LaTi2Mn2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -332.68786935,
"energy_per_atom": -8.31719673375,
"energy_above_hull": null,
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"energy_uncorrected": -309.52786935,
"band_gap": 1.4462000000000002,
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"is_magnetic": true,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.667000Z",
"spacegroup": 8
},
{
"id": "mp-1218724",
"created_at": "2022-09-04T14:42:18.406630Z",
"structure_string": "Sr6 La2 V6 O24\n1.0\n2.838166 10.661737 0.000000\n-2.838166 10.661737 0.000000\n0.000000 0.923291 9.318621\nSr La V O\n6 2 6 24\ndirect\n0.003930 0.003930 0.007436 Sr\n0.331848 0.331848 0.662095 Sr\n0.665293 0.665293 0.325540 Sr\n0.799558 0.799558 0.004774 Sr\n0.134154 0.134154 0.668380 Sr\n0.198975 0.198975 0.001677 Sr\n0.521702 0.521702 0.635618 La\n0.879129 0.879129 0.336500 La\n0.935387 0.935387 0.666637 V\n0.270207 0.270207 0.325530 V\n0.602659 0.602659 0.988155 V\n0.062220 0.062220 0.348871 V\n0.397014 0.397014 0.008615 V\n0.731350 0.731350 0.669221 V\n0.547100 0.547100 0.130323 O\n0.877670 0.877670 0.805101 O\n0.213604 0.213604 0.468989 O\n0.454520 0.454520 0.859660 O\n0.791975 0.791975 0.526495 O\n0.118757 0.118757 0.205717 O\n0.317306 0.831253 0.458734 O\n0.660215 0.141338 0.108381 O\n0.987277 0.489893 0.775221 O\n0.831253 0.317306 0.458734 O\n0.141338 0.660215 0.108381 O\n0.489893 0.987277 0.775221 O\n0.988529 0.988529 0.284361 O\n0.323185 0.323185 0.944637 O\n0.656253 0.656253 0.611151 O\n0.679267 0.179019 0.559692 O\n0.010721 0.511682 0.220488 O\n0.340339 0.848485 0.884898 O\n0.179019 0.679267 0.559692 O\n0.511682 0.010721 0.220488 O\n0.848485 0.340339 0.884898 O\n0.010457 0.010457 0.723394 O\n0.344132 0.344132 0.388473 O\n0.678104 0.678104 0.051503 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"La",
"V",
"O"
],
"chemical_system": "La-O-Sr-V",
"density": 4.396526074125107,
"density_atomic": 0.06738080477912513,
"volume": 563.9588325571999,
"volume_molar": 8.937472296065076,
"formula_full": "Sr6 La2 V6 O24",
"formula_reduced": "Sr3LaV3O12",
"formula_anonymous": "AB3C3D12",
"energy": -308.95292622,
"energy_per_atom": -8.13034016368421,
"energy_above_hull": null,
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"band_gap": 3.2467000000000006,
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"updated_at": "2021-11-28T01:35:44.333000Z",
"spacegroup": 8
},
{
"id": "mp-1173245",
"created_at": "2022-09-04T14:39:17.703635Z",
"structure_string": "Sr6 La3 Ti3 Cu3 O20\n1.0\n3.812499 -0.162537 -0.901515\n-0.157183 11.398904 -2.715868\n0.531838 0.520834 10.515901\nSr La Ti Cu O\n6 3 3 3 20\ndirect\n0.003524 0.993629 0.991138 Sr\n0.998570 0.335747 0.998917 Sr\n0.996241 0.667868 0.993533 Sr\n0.196366 0.073163 0.359824 Sr\n0.208863 0.377822 0.368028 Sr\n0.798641 0.615021 0.633419 Sr\n0.194501 0.732877 0.363248 La\n0.807281 0.261501 0.643028 La\n0.789185 0.941012 0.640304 La\n0.389723 0.469300 0.802290 Ti\n0.610963 0.525139 0.194336 Ti\n0.597926 0.870204 0.183542 Ti\n0.389293 0.133605 0.809508 Cu\n0.387454 0.801361 0.801586 Cu\n0.611947 0.198179 0.185052 Cu\n0.106961 0.197263 0.174261 O\n0.101836 0.545283 0.198707 O\n0.105692 0.867737 0.206355 O\n0.330638 0.101954 0.598174 O\n0.325583 0.419087 0.615553 O\n0.300932 0.776009 0.594591 O\n0.398483 0.298562 0.821717 O\n0.383648 0.626663 0.797892 O\n0.379093 0.972177 0.804536 O\n0.501369 0.505774 0.004843 O\n0.494372 0.829339 0.002797 O\n0.605300 0.033254 0.179234 O\n0.611527 0.363108 0.186851 O\n0.609759 0.705034 0.200889 O\n0.718714 0.236225 0.421000 O\n0.676661 0.569054 0.390537 O\n0.683011 0.894481 0.402492 O\n0.896779 0.133019 0.818252 O\n0.902103 0.458980 0.812982 O\n0.887060 0.803902 0.800583 O\n",
"nsites": 35,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-La-O-Sr-Ti",
"density": 5.666412206837136,
"density_atomic": 0.07480209103020524,
"volume": 467.9013583439389,
"volume_molar": 8.050765262121145,
"formula_full": "Sr6 La3 Ti3 Cu3 O20",
"formula_reduced": "Sr6La3Ti3Cu3O20",
"formula_anonymous": "A3B3C3D6E20",
"energy": -266.68202384,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:32.393000Z",
"spacegroup": 1
},
{
"id": "mp-768615",
"created_at": "2022-09-04T14:40:05.856337Z",
"structure_string": "Sr6 La4 Cl24\n1.0\n7.115339 4.987873 0.000000\n-7.115339 4.987873 0.000000\n0.000000 4.930815 14.731409\nSr La Cl\n6 4 24\ndirect\n0.548302 0.792324 0.923265 Sr\n0.792324 0.548302 0.423265 Sr\n0.119110 0.880890 0.750000 Sr\n0.880890 0.119110 0.250000 Sr\n0.207676 0.451698 0.576735 Sr\n0.451698 0.207676 0.076735 Sr\n0.700474 0.957098 0.594176 La\n0.957098 0.700474 0.094176 La\n0.042902 0.299526 0.905824 La\n0.299526 0.042902 0.405824 La\n0.484621 0.954389 0.757159 Cl\n0.766823 0.768204 0.745461 Cl\n0.117534 0.665887 0.919973 Cl\n0.818020 0.316565 0.579786 Cl\n0.906964 0.930238 0.926096 Cl\n0.563777 0.624251 0.573988 Cl\n0.954389 0.484621 0.257159 Cl\n0.375749 0.436223 0.926012 Cl\n0.069762 0.093036 0.573904 Cl\n0.683435 0.181980 0.920214 Cl\n0.334113 0.882466 0.580027 Cl\n0.768204 0.766823 0.245461 Cl\n0.231796 0.233177 0.754539 Cl\n0.665887 0.117534 0.419973 Cl\n0.316565 0.818020 0.079786 Cl\n0.930238 0.906964 0.426096 Cl\n0.624251 0.563777 0.073988 Cl\n0.045611 0.515379 0.742841 Cl\n0.436223 0.375749 0.426012 Cl\n0.093036 0.069762 0.073904 Cl\n0.181980 0.683435 0.420214 Cl\n0.882466 0.334113 0.080027 Cl\n0.233177 0.231796 0.254539 Cl\n0.515379 0.045611 0.242841 Cl\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.0684498430216656,
"density_atomic": 0.032515740637683165,
"volume": 1045.6474105528046,
"volume_molar": 18.520693799054406,
"formula_full": "Sr6 La4 Cl24",
"formula_reduced": "Sr3La2Cl12",
"formula_anonymous": "A2B3C12",
"energy": -170.82783419999998,
"energy_per_atom": -5.024348064705882,
"energy_above_hull": null,
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"energy_uncorrected": -156.0918342,
"band_gap": 4.5652,
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"updated_at": "2021-11-28T01:34:52.587000Z",
"spacegroup": 15
},
{
"id": "mp-677385",
"created_at": "2022-09-04T14:42:11.029474Z",
"structure_string": "Sr6 La4 Mg2 Ru3 O20\n1.0\n3.958340 0.000000 0.000000\n1.536876 5.834110 0.000000\n1.826947 1.216753 23.646126\nSr La Mg Ru O\n6 4 2 3 20\ndirect\n0.166484 0.669842 0.935899 Sr\n0.099143 0.777187 0.125338 Sr\n0.865937 0.148465 0.333178 Sr\n0.900857 0.222813 0.874662 Sr\n0.833516 0.330158 0.064101 Sr\n0.134063 0.851535 0.666822 Sr\n0.364674 0.755253 0.513521 La\n0.418899 0.287291 0.737576 La\n0.581101 0.712709 0.262424 La\n0.635326 0.244747 0.486479 La\n0.963253 0.365774 0.598030 Mg\n0.036747 0.634226 0.401970 Mg\n0.654378 0.757898 0.803301 Ru\n0.500000 0.000000 0.000000 Ru\n0.345622 0.242102 0.196699 Ru\n0.486620 0.083441 0.825488 O\n0.513380 0.916559 0.174512 O\n0.174319 0.561145 0.218147 O\n0.000000 0.500000 0.500000 O\n0.825681 0.438855 0.781853 O\n0.694067 0.641564 0.882711 O\n0.606629 0.722536 0.047461 O\n0.396626 0.117575 0.280353 O\n0.955832 0.939494 0.441327 O\n0.967329 0.255869 0.675890 O\n0.153825 0.759791 0.801003 O\n0.000000 0.000000 0.000000 O\n0.846175 0.240209 0.198997 O\n0.583744 0.482180 0.408415 O\n0.416256 0.517820 0.591585 O\n0.393371 0.277464 0.952539 O\n0.305933 0.358436 0.117289 O\n0.032671 0.744131 0.324110 O\n0.044168 0.060506 0.558673 O\n0.603374 0.882425 0.719647 O\n",
"nsites": 35,
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"elements": [
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"La",
"Mg",
"Ru",
"O"
],
"chemical_system": "La-Mg-O-Ru-Sr",
"density": 5.331144276921322,
"density_atomic": 0.06409443692574754,
"volume": 546.0692328188636,
"volume_molar": 9.395730813544025,
"formula_full": "Sr6 La4 Mg2 Ru3 O20",
"formula_reduced": "Sr6La4Mg2Ru3O20",
"formula_anonymous": "A2B3C4D6E20",
"energy": -255.13633004,
"energy_per_atom": -7.289609429714285,
"energy_above_hull": null,
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"energy_uncorrected": -241.39633004,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:41.676000Z",
"spacegroup": 2
},
{
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{
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}