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{
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"results": [
{
"id": "mp-684742",
"created_at": "2022-09-04T14:42:25.926721Z",
"structure_string": "Sr4 La4 Ta4 Mn4 O24\n1.0\n-5.709581 5.865939 0.012336\n-5.709620 -5.865977 0.012348\n-5.677022 -0.000027 8.139720\nSr La Ta Mn O\n4 4 4 4 24\ndirect\n0.391371 0.352887 0.248595 Sr\n0.891366 0.852882 0.248597 Sr\n0.102880 0.641366 0.748591 Sr\n0.602880 0.141370 0.748599 Sr\n0.410040 0.855821 0.245377 La\n0.910041 0.355819 0.245377 La\n0.105820 0.160033 0.745382 La\n0.605815 0.660035 0.745384 La\n0.748377 0.252902 0.999549 Ta\n0.248384 0.752913 0.999543 Ta\n0.002913 0.998383 0.499544 Ta\n0.502910 0.498382 0.499546 Ta\n0.997972 0.504568 0.498750 Mn\n0.254566 0.247984 0.998745 Mn\n0.497964 0.004568 0.498754 Mn\n0.754579 0.747974 0.998745 Mn\n0.347617 0.816025 0.761475 O\n0.847619 0.316025 0.761479 O\n0.566033 0.597619 0.261478 O\n0.066024 0.097616 0.261480 O\n0.761774 0.991003 0.047377 O\n0.261774 0.490998 0.047381 O\n0.241002 0.511775 0.547375 O\n0.740996 0.011770 0.547386 O\n0.559672 0.756296 0.462722 O\n0.059674 0.256293 0.462722 O\n0.006294 0.309672 0.962723 O\n0.506297 0.809670 0.962719 O\n0.487318 0.175195 0.048301 O\n0.987323 0.675192 0.048298 O\n0.925191 0.737320 0.548306 O\n0.425188 0.237321 0.548306 O\n0.260975 0.968713 0.449555 O\n0.760973 0.468712 0.449556 O\n0.718711 0.510972 0.949560 O\n0.218715 0.010978 0.949554 O\n0.945039 0.916436 0.738292 O\n0.445041 0.416438 0.738288 O\n0.166433 0.695039 0.238291 O\n0.666438 0.195035 0.238293 O\n",
"nsites": 40,
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"elements": [
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"density_atomic": 0.07347356330254716,
"volume": 544.4135033343795,
"volume_molar": 8.196336871810907,
"formula_full": "Sr4 La4 Ta4 Mn4 O24",
"formula_reduced": "SrLaTaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -362.0601275300001,
"energy_per_atom": -9.051503188250003,
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"band_gap": 2.3618,
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"updated_at": "2021-11-28T01:35:50.431000Z",
"spacegroup": 7
},
{
"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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"La",
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"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.6904377586086685,
"density_atomic": 0.08057006498213923,
"volume": 496.4623028275725,
"volume_molar": 7.474414674153469,
"formula_full": "Sr4 La4 Ti4 Mn4 O24",
"formula_reduced": "SrLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -343.64129983000004,
"energy_per_atom": -8.591032495750001,
"energy_above_hull": null,
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"energy_uncorrected": -320.48129983,
"band_gap": 0.7541000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.161000Z",
"spacegroup": 1
},
{
"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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"La",
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"Mn",
"O"
],
"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,
"energy_per_atom": -8.598716308,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -320.78865232,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.514000Z",
"spacegroup": 13
},
{
"id": "mp-1218757",
"created_at": "2022-09-04T14:44:31.179969Z",
"structure_string": "Sr4 La4 Tl2 Ni4 O18\n1.0\n3.855039 0.017400 0.000060\n0.017393 3.855041 0.000060\n0.000466 0.000470 30.038516\nSr La Tl Ni O\n4 4 2 4 18\ndirect\n0.995635 0.995634 0.416654 Sr\n0.495701 0.495699 0.916513 Sr\n0.495652 0.495654 0.083403 Sr\n0.995680 0.995685 0.583451 Sr\n0.999176 0.999177 0.297904 La\n0.499199 0.499201 0.797809 La\n0.499142 0.499143 0.202100 La\n0.999241 0.999248 0.702147 La\n0.462131 0.462127 0.500045 Tl\n0.962136 0.962136 0.999962 Tl\n0.999091 0.999002 0.854750 Ni\n0.499235 0.499246 0.645236 Ni\n0.498844 0.498866 0.355093 Ni\n0.999113 0.999101 0.144863 Ni\n0.035470 0.035471 0.500019 O\n0.535429 0.535435 0.999972 O\n0.499567 0.499568 0.281213 O\n0.999539 0.999548 0.781108 O\n0.999549 0.999559 0.218909 O\n0.499584 0.499584 0.718791 O\n0.508917 0.508920 0.429927 O\n0.008864 0.008868 0.929871 O\n0.008896 0.008898 0.070064 O\n0.508898 0.508902 0.570136 O\n0.498304 0.999062 0.352882 O\n0.998275 0.499134 0.852670 O\n0.999042 0.498304 0.352882 O\n0.499163 0.998280 0.852669 O\n0.998260 0.499156 0.147181 O\n0.498356 0.999358 0.647299 O\n0.499168 0.998265 0.147180 O\n0.999341 0.498365 0.647296 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
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],
"chemical_system": "La-Ni-O-Sr-Tl",
"density": 6.835653905521128,
"density_atomic": 0.07168405626167672,
"volume": 446.403310147331,
"volume_molar": 8.400948654491136,
"formula_full": "Sr4 La4 Tl2 Ni4 O18",
"formula_reduced": "Sr2La2TlNi2O9",
"formula_anonymous": "AB2C2D2E9",
"energy": -223.17333198,
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"energy_above_hull": null,
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"energy_uncorrected": -200.64333198,
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"updated_at": "2021-11-28T01:36:44.791000Z",
"spacegroup": 42
},
{
"id": "mp-1218174",
"created_at": "2022-09-04T14:48:12.897749Z",
"structure_string": "Sr4 La4 V4 O16\n1.0\n-3.903530 3.903714 0.001576\n-3.927724 -3.927909 0.001894\n-0.005585 -0.000499 12.780644\nSr La V O\n4 4 4 16\ndirect\n0.000143 0.500359 0.146211 Sr\n0.500016 0.499977 0.646106 Sr\n0.999854 0.999830 0.353902 Sr\n0.499967 0.000096 0.853758 Sr\n0.500054 0.999677 0.142074 La\n0.000295 0.000348 0.641923 La\n0.499977 0.500124 0.358138 La\n0.999722 0.499285 0.857910 La\n0.499998 0.500358 0.999119 V\n0.499981 0.999845 0.500818 V\n0.999911 0.499878 0.499189 V\n0.000088 0.000248 0.000923 V\n0.499998 0.000020 0.323629 O\n0.999993 0.999912 0.823529 O\n0.500002 0.499988 0.176512 O\n0.000005 0.500039 0.676351 O\n0.999990 0.499968 0.335092 O\n0.499934 0.499981 0.834990 O\n0.000019 0.000102 0.164948 O\n0.500070 0.000010 0.664909 O\n0.249704 0.750002 0.999861 O\n0.750065 0.750088 0.500077 O\n0.749855 0.249880 0.000110 O\n0.250123 0.250020 0.499935 O\n0.250191 0.249975 0.000079 O\n0.749841 0.249939 0.499978 O\n0.750295 0.750012 0.999903 O\n0.249911 0.750039 0.500028 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "La-O-Sr-V",
"density": 5.78699545797807,
"density_atomic": 0.07144246580612343,
"volume": 391.92376248581394,
"volume_molar": 8.429357374565638,
"formula_full": "Sr4 La4 V4 O16",
"formula_reduced": "SrLaVO4",
"formula_anonymous": "ABCD4",
"energy": -232.0205873,
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"updated_at": "2021-11-28T01:38:24.067000Z",
"spacegroup": 63
},
{
"id": "mp-1272417",
"created_at": "2022-09-04T14:40:36.113410Z",
"structure_string": "Sr4 La4 V4 O16\n1.0\n-3.923185 3.923326 -0.000018\n-5.975023 -2.051932 6.269323\n2.051776 5.975138 6.269199\nSr La V O\n4 4 4 16\ndirect\n0.356800 0.648884 0.637385 Sr\n0.856680 0.387684 0.899048 Sr\n0.356507 0.149020 0.137703 Sr\n0.856889 0.887411 0.398862 Sr\n0.142683 0.616883 0.097169 La\n0.643143 0.347166 0.366886 La\n0.142684 0.115891 0.597997 La\n0.643372 0.848002 0.865875 La\n0.497239 0.253011 0.752507 V\n0.997233 0.002512 0.002977 V\n0.497603 0.752759 0.252014 V\n0.997606 0.502017 0.502781 V\n0.165058 0.807294 0.861136 O\n0.666508 0.612458 0.055748 O\n0.165569 0.305712 0.362464 O\n0.666535 0.111211 0.557240 O\n0.326704 0.405645 0.940818 O\n0.827099 0.190690 0.155714 O\n0.326972 0.904822 0.441121 O\n0.827167 0.691109 0.654880 O\n0.740466 0.884558 0.134300 O\n0.269895 0.605082 0.355058 O\n0.740570 0.384342 0.634506 O\n0.268958 0.106000 0.855965 O\n0.240831 0.884255 0.134042 O\n0.769770 0.605207 0.355214 O\n0.240756 0.384094 0.634326 O\n0.768706 0.106281 0.856266 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"V",
"O"
],
"chemical_system": "La-O-Sr-V",
"density": 5.743960652825237,
"density_atomic": 0.07091118621243273,
"volume": 394.86012709079193,
"volume_molar": 8.492511663757995,
"formula_full": "Sr4 La4 V4 O16",
"formula_reduced": "SrLaVO4",
"formula_anonymous": "ABCD4",
"energy": -232.52542151,
"energy_per_atom": -8.304479339642857,
"energy_above_hull": null,
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"energy_uncorrected": -214.73342151,
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"updated_at": "2021-11-28T01:35:05.453000Z",
"spacegroup": 39
},
{
"id": "mp-1218789",
"created_at": "2022-09-04T14:43:54.082081Z",
"structure_string": "Sr4 La6 Fe8 Cu2 O30\n1.0\n3.915573 0.000749 3.917449\n0.000828 3.915153 3.917370\n-11.723039 -11.722336 15.643864\nSr La Fe Cu O\n4 6 8 2 30\ndirect\n0.500393 0.500395 0.498780 Sr\n0.000406 0.000409 0.998741 Sr\n0.599606 0.599606 0.201202 Sr\n0.099579 0.099578 0.701282 Sr\n0.300000 0.300000 0.099997 La\n0.799996 0.799999 0.600004 La\n0.899072 0.899063 0.302787 La\n0.399047 0.399036 0.802851 La\n0.200937 0.200948 0.397197 La\n0.700947 0.700961 0.897173 La\n0.850094 0.850118 0.449709 Fe\n0.350119 0.350128 0.949697 Fe\n0.249910 0.249881 0.250255 Fe\n0.749897 0.749885 0.750343 Fe\n0.650089 0.650083 0.049722 Fe\n0.150091 0.150081 0.549742 Fe\n0.949920 0.949925 0.150260 Fe\n0.449899 0.449909 0.650273 Fe\n0.049989 0.049989 0.850009 Cu\n0.550026 0.550026 0.349988 Cu\n0.299985 0.800007 0.099985 O\n0.800008 0.299982 0.600016 O\n0.800002 0.800002 0.099983 O\n0.299989 0.299989 0.600019 O\n0.800005 0.299988 0.099985 O\n0.299983 0.800005 0.600016 O\n0.190251 0.705713 0.398099 O\n0.690089 0.205774 0.898134 O\n0.909795 0.394254 0.301862 O\n0.409878 0.894199 0.801902 O\n0.394219 0.394243 0.301928 O\n0.894167 0.894193 0.801975 O\n0.705778 0.705752 0.398032 O\n0.205843 0.205816 0.898065 O\n0.705739 0.190212 0.398111 O\n0.205799 0.690053 0.898144 O\n0.394227 0.909834 0.301851 O\n0.894174 0.409914 0.801892 O\n0.599721 0.100554 0.199148 O\n0.099778 0.600507 0.699180 O\n0.000255 0.499484 0.000829 O\n0.500274 0.999465 0.500842 O\n0.100582 0.100568 0.199125 O\n0.600523 0.600510 0.699151 O\n0.499466 0.499479 0.000855 O\n0.999442 0.999456 0.500865 O\n0.100574 0.599691 0.199154 O\n0.600523 0.099754 0.699185 O\n0.499468 0.000279 0.000823 O\n0.999447 0.500302 0.500835 O\n",
"nsites": 50,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Fe-La-O-Sr",
"density": 6.199763391866043,
"density_atomic": 0.08342285977958581,
"volume": 599.3561013384891,
"volume_molar": 7.218813615250412,
"formula_full": "Sr4 La6 Fe8 Cu2 O30",
"formula_reduced": "Sr2La3Fe4CuO15",
"formula_anonymous": "AB2C3D4E15",
"energy": -385.17105045,
"energy_per_atom": -7.7034210089999995,
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"energy_uncorrected": -346.51305045,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:22.232000Z",
"spacegroup": 166
},
{
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{
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{
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}