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{
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"results": [
{
"id": "mp-1178510",
"created_at": "2022-09-04T14:48:22.002165Z",
"structure_string": "Ba1 Pd1 O3\n1.0\n4.128267 0.000000 0.000000\n0.000000 4.128267 0.000000\n0.000000 0.000000 4.128267\nBa Pd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1227880",
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"structure_string": "Ba1 Zr5 Pb4 O15\n1.0\n2.986047 3.024773 0.000000\n-2.986047 3.024773 0.000000\n0.000000 0.279617 21.218547\nBa Zr Pb O\n1 5 4 15\ndirect\n0.478717 0.478717 0.089790 Ba\n0.982687 0.982687 0.993933 Zr\n0.975955 0.975955 0.795491 Zr\n0.975616 0.975616 0.596161 Zr\n0.974807 0.974807 0.396709 Zr\n0.978171 0.978171 0.195991 Zr\n0.422793 0.422793 0.885257 Pb\n0.419664 0.419664 0.686013 Pb\n0.418950 0.418950 0.486703 Pb\n0.415643 0.415643 0.288080 Pb\n0.020918 0.020918 0.897060 O\n0.022346 0.022346 0.698089 O\n0.022275 0.022275 0.498831 O\n0.021251 0.021251 0.299794 O\n0.991715 0.991715 0.100068 O\n0.022185 0.496008 0.802407 O\n0.022635 0.496034 0.602880 O\n0.023263 0.495295 0.403213 O\n0.016514 0.492566 0.202498 O\n0.998342 0.492650 0.002718 O\n0.496008 0.022185 0.802407 O\n0.496034 0.022635 0.602880 O\n0.495295 0.023263 0.403213 O\n0.492566 0.016514 0.202498 O\n0.492650 0.998342 0.002718 O\n",
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],
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"formula_full": "Ba1 Zr5 Pb4 O15",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.612000Z",
"spacegroup": 8
},
{
"id": "mp-561403",
"created_at": "2022-09-04T14:40:41.364853Z",
"structure_string": "Ba6 V8 Pb2 O28\n1.0\n7.453535 0.000000 0.000000\n-0.274091 7.502473 0.000000\n-0.766899 -2.248297 13.358331\nBa V Pb O\n6 8 2 28\ndirect\n0.770393 0.742949 0.341000 Ba\n0.920974 0.164782 0.159166 Ba\n0.338257 0.792448 0.138578 Ba\n0.079026 0.835218 0.840834 Ba\n0.661743 0.207552 0.861422 Ba\n0.229607 0.257051 0.659000 Ba\n0.564970 0.687491 0.881789 V\n0.156565 0.313608 0.920780 V\n0.843435 0.686392 0.079220 V\n0.176937 0.706222 0.584319 V\n0.234564 0.918223 0.392335 V\n0.765436 0.081777 0.607665 V\n0.823063 0.293778 0.415681 V\n0.435030 0.312509 0.118211 V\n0.650402 0.615325 0.627892 Pb\n0.349598 0.384675 0.372108 Pb\n0.405352 0.790178 0.346058 O\n0.994989 0.385124 0.357827 O\n0.476669 0.518960 0.788949 O\n0.600465 0.195525 0.058006 O\n0.287065 0.169420 0.846006 O\n0.298610 0.170912 0.173753 O\n0.670187 0.464061 0.449230 O\n0.701349 0.573465 0.968572 O\n0.090856 0.934111 0.291858 O\n0.701390 0.829088 0.826247 O\n0.298651 0.426535 0.031428 O\n0.011707 0.822760 0.043734 O\n0.687437 0.869220 0.546841 O\n0.523331 0.481040 0.211051 O\n0.594648 0.209822 0.653942 O\n0.312563 0.130780 0.453159 O\n0.005011 0.614876 0.642173 O\n0.063725 0.456851 0.849567 O\n0.329813 0.535939 0.550770 O\n0.712935 0.830580 0.153994 O\n0.099037 0.799916 0.473635 O\n0.715432 0.130348 0.330526 O\n0.936275 0.543149 0.150433 O\n0.399535 0.804475 0.941994 O\n0.988293 0.177240 0.956266 O\n0.909144 0.065889 0.708142 O\n0.900963 0.200084 0.526365 O\n0.284568 0.869652 0.669474 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Ba-O-Pb-V",
"density": 4.654589319697036,
"density_atomic": 0.05890250159882243,
"volume": 746.9971360414961,
"volume_molar": 10.223913410360815,
"formula_full": "Ba6 V8 Pb2 O28",
"formula_reduced": "Ba3V4PbO14",
"formula_anonymous": "AB3C4D14",
"energy": -350.46057098,
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"updated_at": "2021-11-28T01:35:07.025000Z",
"spacegroup": 2
},
{
"id": "mp-1080842",
"created_at": "2022-09-04T14:47:15.568302Z",
"structure_string": "Ba2 U1 Pb1 O6\n1.0\n0.000000 4.522444 4.522444\n4.522444 0.000000 4.522444\n4.522444 4.522444 0.000000\nBa U Pb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Pb\n0.769321 0.769321 0.230679 O\n0.230679 0.769321 0.230679 O\n0.769321 0.230679 0.230679 O\n0.230679 0.230679 0.769321 O\n0.769321 0.230679 0.769321 O\n0.230679 0.769321 0.769321 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"U",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-U",
"density": 7.3236136968175405,
"density_atomic": 0.05405680966384665,
"volume": 184.99056940624502,
"volume_molar": 11.14039248236957,
"formula_full": "Ba2 U1 Pb1 O6",
"formula_reduced": "Ba2UPbO6",
"formula_anonymous": "ABC2D6",
"energy": -78.93974117,
"energy_per_atom": -7.893974117000001,
"energy_above_hull": null,
"is_stable": null,
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"total_magnetization": 3.04e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.067000Z",
"spacegroup": 225
},
{
"id": "mp-1227980",
"created_at": "2022-09-04T14:48:23.345409Z",
"structure_string": "Ba1 Zr2 Ti3 Pb4 O15\n1.0\n4.052075 0.000000 0.000000\n0.000000 20.013932 0.026376\n0.000000 0.006262 4.416510\nBa Zr Ti Pb O\n1 2 3 4 15\ndirect\n0.000000 0.208218 0.030029 Ba\n0.500000 0.103457 0.529171 Zr\n0.500000 0.893876 0.521191 Zr\n0.500000 0.306856 0.508149 Ti\n0.500000 0.500181 0.510180 Ti\n0.500000 0.693054 0.511913 Ti\n0.000000 0.995749 0.957196 Pb\n0.000000 0.403661 0.948896 Pb\n0.000000 0.595863 0.955096 Pb\n0.000000 0.788186 0.958136 Pb\n0.500000 0.107613 0.075036 O\n0.500000 0.306614 0.107061 O\n0.500000 0.500997 0.113495 O\n0.500000 0.694958 0.114590 O\n0.500000 0.896773 0.073123 O\n0.500000 0.998504 0.606781 O\n0.500000 0.211156 0.571047 O\n0.500000 0.405155 0.610285 O\n0.500000 0.597423 0.612269 O\n0.500000 0.788879 0.612651 O\n0.000000 0.103126 0.606469 O\n0.000000 0.308758 0.583508 O\n0.000000 0.501784 0.599016 O\n0.000000 0.694408 0.601153 O\n0.000000 0.894750 0.618560 O\n",
"nsites": 25,
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"elements": [
"Ba",
"Zr",
"Ti",
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],
"chemical_system": "Ba-O-Pb-Ti-Zr",
"density": 7.103410290006317,
"density_atomic": 0.06979940283473267,
"volume": 358.16925338449784,
"volume_molar": 8.62778263914221,
"formula_full": "Ba1 Zr2 Ti3 Pb4 O15",
"formula_reduced": "BaZr2Ti3Pb4O15",
"formula_anonymous": "AB2C3D4E15",
"energy": -204.71317557,
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"energy_above_hull": null,
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"band_gap": 2.2404,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:07.765000Z",
"spacegroup": 6
},
{
"id": "mp-1227484",
"created_at": "2022-09-04T14:43:17.942280Z",
"structure_string": "Ba1 Zr1 Ti1 Pb1 O6\n1.0\n4.083733 0.000000 0.000000\n0.000000 4.083733 0.000000\n0.000000 0.000000 8.580595\nBa Zr Ti Pb O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.517582 Ba\n0.500000 0.500000 0.252242 Zr\n0.500000 0.500000 0.767645 Ti\n0.000000 0.000000 0.976700 Pb\n0.500000 0.000000 0.299120 O\n0.500000 0.000000 0.786943 O\n0.000000 0.500000 0.299120 O\n0.000000 0.500000 0.786943 O\n0.500000 0.500000 0.017044 O\n0.500000 0.500000 0.556660 O\n",
"nsites": 10,
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"elements": [
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"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Ti-Zr",
"density": 6.7259894369965325,
"density_atomic": 0.06988241692039376,
"volume": 143.0975120879327,
"volume_molar": 8.61753360199332,
"formula_full": "Ba1 Zr1 Ti1 Pb1 O6",
"formula_reduced": "BaZrTiPbO6",
"formula_anonymous": "ABCDE6",
"energy": -83.32427559999999,
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"total_magnetization": 5.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.817000Z",
"spacegroup": 99
},
{
"id": "mp-1228218",
"created_at": "2022-09-04T14:44:23.563426Z",
"structure_string": "Ba4 Ti5 Pb1 O15\n1.0\n4.022182 0.000000 0.000000\n0.000000 4.022182 0.000000\n0.000000 0.000000 20.102787\nBa Ti Pb O\n4 5 1 15\ndirect\n0.000000 0.000000 0.199407 Ba\n0.000000 0.000000 0.399965 Ba\n0.000000 0.000000 0.600035 Ba\n0.000000 0.000000 0.800593 Ba\n0.500000 0.500000 0.098540 Ti\n0.500000 0.500000 0.299652 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.700348 Ti\n0.500000 0.500000 0.901460 Ti\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.098783 O\n0.000000 0.500000 0.299975 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.700025 O\n0.000000 0.500000 0.901217 O\n0.500000 0.000000 0.098783 O\n0.500000 0.000000 0.299975 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.700025 O\n0.500000 0.000000 0.901217 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.199585 O\n0.500000 0.500000 0.400009 O\n0.500000 0.500000 0.599991 O\n0.500000 0.500000 0.800415 O\n",
"nsites": 25,
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"elements": [
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"formula_full": "Ba4 Ti5 Pb1 O15",
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"updated_at": "2021-11-28T01:36:36.605000Z",
"spacegroup": 123
},
{
"id": "mp-1227843",
"created_at": "2022-09-04T14:48:04.001036Z",
"structure_string": "Ba2 Sr2 Pb4 O12\n1.0\n6.073284 0.000000 0.000000\n0.000000 6.138756 0.000000\n0.000000 0.000000 8.612219\nBa Sr Pb O\n2 2 4 12\ndirect\n0.260012 0.965389 0.000000 Ba\n0.739988 0.465389 0.000000 Ba\n0.242521 0.042929 0.500000 Sr\n0.757479 0.542929 0.500000 Sr\n0.250395 0.499792 0.744028 Pb\n0.749605 0.999792 0.255972 Pb\n0.250395 0.499792 0.255972 Pb\n0.749605 0.999792 0.744028 Pb\n0.041250 0.787255 0.694949 O\n0.958750 0.287255 0.305051 O\n0.457565 0.206887 0.215697 O\n0.542435 0.706887 0.784303 O\n0.457565 0.206887 0.784303 O\n0.542435 0.706887 0.215697 O\n0.041250 0.787255 0.305051 O\n0.958750 0.287255 0.694949 O\n0.179486 0.511273 0.000000 O\n0.820514 0.011273 0.000000 O\n0.346125 0.456140 0.500000 O\n0.653875 0.956140 0.500000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-O-Pb-Sr",
"density": 7.605893941463241,
"density_atomic": 0.06228894410006486,
"volume": 321.08426766507307,
"volume_molar": 9.668073278502932,
"formula_full": "Ba2 Sr2 Pb4 O12",
"formula_reduced": "BaSr(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -123.95247131,
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"total_magnetization": 5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.849000Z",
"spacegroup": 26
},
{
"id": "mp-686499",
"created_at": "2022-09-04T14:45:13.767069Z",
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