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{
"id": "mp-1228114",
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{
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"formula_full": "Ba3 Sr1 Y8 Cu4 O20",
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},
{
"id": "mp-1228178",
"created_at": "2022-09-04T14:46:16.157541Z",
"structure_string": "Ba3 Sr1 Y2 Sb2 O12\n1.0\n6.000252 0.000000 0.000000\n2.999711 5.201332 0.000000\n2.999697 1.719191 9.795561\nBa Sr Y Sb O\n3 1 2 2 12\ndirect\n0.624540 0.624450 0.126580 Ba\n0.125417 0.125559 0.623404 Ba\n0.374214 0.375133 0.874592 Ba\n0.876148 0.874814 0.375525 Sr\n0.999534 0.999688 0.001330 Y\n0.500431 0.500291 0.498696 Y\n0.249060 0.249469 0.251810 Sb\n0.750910 0.750568 0.748161 Sb\n0.128629 0.606949 0.134969 O\n0.634371 0.103518 0.628195 O\n0.867606 0.394928 0.867865 O\n0.369323 0.894703 0.368937 O\n0.327965 0.387462 0.378788 O\n0.838418 0.878736 0.877713 O\n0.666688 0.627032 0.615934 O\n0.161975 0.121106 0.122757 O\n0.884833 0.348618 0.358560 O\n0.385974 0.857861 0.857782 O\n0.618747 0.136787 0.147931 O\n0.115217 0.642328 0.640472 O\n",
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"elements": [
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"formula_full": "Ba3 Sr1 Y2 Sb2 O12",
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},
{
"id": "mp-1228298",
"created_at": "2022-09-04T14:40:09.789077Z",
"structure_string": "Ba3 Sr1 Tl2 Cu2 Hg1 O10\n1.0\n-1.950322 1.950322 21.489518\n1.950322 -1.950322 21.489518\n1.950322 1.950322 -21.489518\nBa Sr Tl Cu Hg O\n3 1 2 2 1 10\ndirect\n0.658433 0.658433 0.000000 Ba\n0.430322 0.430322 0.000000 Ba\n0.568619 0.568619 0.000000 Ba\n0.344466 0.344466 0.000000 Sr\n0.777681 0.777681 0.000000 Tl\n0.224179 0.224179 0.000000 Tl\n0.883852 0.883852 0.000000 Cu\n0.114050 0.114050 0.000000 Cu\n0.999809 0.999809 0.000000 Hg\n0.272680 0.272680 0.000000 O\n0.728754 0.728754 0.000000 O\n0.952924 0.952924 0.000000 O\n0.046576 0.046576 0.000000 O\n0.384887 0.884887 0.500000 O\n0.884887 0.384887 0.500000 O\n0.612903 0.112903 0.500000 O\n0.112903 0.612903 0.500000 O\n0.825347 0.825347 0.000000 O\n0.176729 0.176729 0.000000 O\n",
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"elements": [
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"formula_full": "Ba3 Sr1 Tl2 Cu2 Hg1 O10",
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},
{
"id": "mp-7980",
"created_at": "2022-09-04T14:40:23.828913Z",
"structure_string": "Ba3 Sr1 Ta2 O9\n1.0\n3.010946 -5.215112 0.000000\n3.010946 5.215112 0.000000\n0.000000 0.000000 7.676795\nBa Sr Ta O\n3 1 2 9\ndirect\n0.333333 0.666667 0.695032 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.304968 Ba\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.165553 Ta\n0.666667 0.333333 0.834447 Ta\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.822131 0.177869 0.700671 O\n0.822131 0.644262 0.700671 O\n0.355738 0.177869 0.700671 O\n0.177869 0.822131 0.299329 O\n0.177869 0.355738 0.299329 O\n0.644262 0.822131 0.299329 O\n",
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"formula_full": "Ba3 Sr1 Ta2 O9",
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"spacegroup": 164
},
{
"id": "mp-1228079",
"created_at": "2022-09-04T14:39:12.814898Z",
"structure_string": "Ba3 Sr1 Sn4 O12\n1.0\n4.171378 0.000000 0.000000\n0.000000 5.901057 0.000000\n0.000000 0.000000 11.799140\nBa Sr Sn O\n3 1 4 12\ndirect\n0.500000 0.000000 0.249656 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.750344 Ba\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.750838 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.249162 Sn\n0.000000 0.250131 0.625164 O\n0.000000 0.747360 0.876553 O\n0.000000 0.252640 0.123447 O\n0.000000 0.749869 0.374836 O\n0.000000 0.250131 0.374836 O\n0.000000 0.749869 0.625164 O\n0.000000 0.252640 0.876553 O\n0.000000 0.747360 0.123447 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.751558 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.248442 O\n",
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{
"id": "mp-1228128",
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"structure_string": "Ba3 Sr1 Sn12\n1.0\n5.341041 0.000000 0.000000\n0.000000 7.354143 0.000000\n0.000000 0.000000 12.980472\nBa Sr Sn\n3 1 12\ndirect\n0.000000 0.000000 0.667270 Ba\n0.500000 0.000000 0.332632 Ba\n0.500000 0.500000 0.833505 Ba\n0.000000 0.500000 0.166633 Sr\n0.500000 0.500000 0.354114 Sn\n0.500000 0.000000 0.858816 Sn\n0.500000 0.781980 0.072590 Sn\n0.500000 0.287546 0.570053 Sn\n0.500000 0.218020 0.072590 Sn\n0.500000 0.712454 0.570053 Sn\n0.000000 0.000000 0.143161 Sn\n0.000000 0.500000 0.642268 Sn\n0.000000 0.712192 0.427670 Sn\n0.000000 0.214193 0.930486 Sn\n0.000000 0.287808 0.427670 Sn\n0.000000 0.785807 0.930486 Sn\n",
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{
"id": "mp-1228212",
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"structure_string": "Ba3 Sr1 Sm2 Cu6 O12\n1.0\n-2.751716 2.751716 11.973635\n2.751716 -2.751716 11.973635\n2.751716 2.751716 -11.973635\nBa Sr Sm Cu O\n3 1 2 6 12\ndirect\n0.904364 0.904364 0.000000 Ba\n0.095995 0.095995 0.000000 Ba\n0.595715 0.595715 0.000000 Ba\n0.400046 0.400046 0.000000 Sr\n0.750223 0.750223 0.000000 Sm\n0.250265 0.250265 0.000000 Sm\n0.321819 0.821819 0.500000 Cu\n0.821819 0.321819 0.500000 Cu\n0.179034 0.679034 0.500000 Cu\n0.679034 0.179034 0.500000 Cu\n0.999359 0.499359 0.500000 Cu\n0.499359 0.999359 0.500000 Cu\n0.561872 0.065824 0.000000 O\n0.065824 0.561872 0.000000 O\n0.561872 0.561872 0.496048 O\n0.065824 0.065824 0.503952 O\n0.437820 0.937178 0.000000 O\n0.937178 0.437820 0.000000 O\n0.437820 0.437820 0.500642 O\n0.937178 0.937178 0.499358 O\n0.423662 0.923662 0.500000 O\n0.923662 0.423662 0.500000 O\n0.075127 0.575127 0.500000 O\n0.575127 0.075127 0.500000 O\n",
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{
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"structure_string": "Ba3 Sr1 Si8 N8 O8\n1.0\n-0.001082 0.000724 4.853369\n5.526410 -0.046733 -0.001258\n-0.122153 14.478096 0.002168\nBa Sr Si N O\n3 1 8 8 8\ndirect\n0.705746 0.741611 0.474093 Ba\n0.206079 0.258251 0.526048 Ba\n0.208276 0.754811 0.973880 Ba\n0.710399 0.231458 0.029943 Sr\n0.752445 0.442071 0.704573 Si\n0.252455 0.561820 0.295360 Si\n0.252534 0.059948 0.200379 Si\n0.752446 0.948410 0.799458 Si\n0.253567 0.250086 0.802882 Si\n0.754787 0.744360 0.196198 Si\n0.754216 0.251355 0.298895 Si\n0.254374 0.747470 0.700463 Si\n0.104864 0.277175 0.274020 N\n0.603606 0.725024 0.728254 N\n0.602637 0.227736 0.775426 N\n0.105552 0.775864 0.222314 N\n0.106122 0.465557 0.728719 N\n0.606891 0.535294 0.272466 N\n0.608962 0.033402 0.221860 N\n0.105043 0.966919 0.773847 N\n0.706422 0.370206 0.595834 O\n0.204922 0.633986 0.403697 O\n0.205445 0.133769 0.093253 O\n0.707176 0.896317 0.908842 O\n0.201876 0.304436 0.912230 O\n0.705940 0.666925 0.088333 O\n0.701870 0.196892 0.407804 O\n0.205748 0.798847 0.590928 O\n",
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{
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"structure_string": "Ba3 Sr1 O4\n1.0\n5.532468 0.000000 0.000000\n0.000000 5.532468 0.000000\n0.000000 0.000000 5.532468\nBa Sr O\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 221
},
{
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"created_at": "2022-09-04T14:47:11.987020Z",
"structure_string": "Ba3 Sr1 Nd2 Ir2 O12\n1.0\n6.024878 0.000000 0.000000\n-0.031939 6.065757 0.000000\n-0.016364 -0.076607 8.559777\nBa Sr Nd Ir O\n3 1 2 2 12\ndirect\n0.751359 0.746780 0.502469 Ba\n0.251185 0.246601 0.002086 Ba\n0.248940 0.252867 0.497634 Ba\n0.743259 0.755681 0.994266 Sr\n0.750401 0.249937 0.751324 Nd\n0.249269 0.749719 0.248666 Nd\n0.749978 0.249924 0.248379 Ir\n0.250896 0.749667 0.752159 Ir\n0.224262 0.721936 0.520067 O\n0.724519 0.213902 0.019356 O\n0.007378 0.046252 0.248109 O\n0.512493 0.549407 0.754042 O\n0.775985 0.278610 0.480065 O\n0.284748 0.777807 0.980941 O\n0.988923 0.950589 0.756580 O\n0.492512 0.453968 0.250166 O\n0.454196 0.005352 0.725254 O\n0.948323 0.509804 0.217970 O\n0.546932 0.993825 0.273096 O\n0.044442 0.497371 0.777369 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-Ir-Nd-O-Sr",
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"formula_full": "Ba3 Sr1 Nd2 Ir2 O12",
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},
{
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"created_at": "2022-09-04T14:40:21.035445Z",
"structure_string": "Ba3 Sr1 Nd2 Cu6 O14\n1.0\n3.902201 0.000000 0.000000\n0.000000 3.919130 0.000000\n0.000000 0.000000 23.592975\nBa Sr Nd Cu O\n3 1 2 6 14\ndirect\n0.500000 0.500000 0.410959 Ba\n0.500000 0.500000 0.910233 Ba\n0.500000 0.500000 0.089568 Ba\n0.500000 0.500000 0.590442 Sr\n0.500000 0.500000 0.250103 Nd\n0.500000 0.500000 0.749112 Nd\n0.000000 0.000000 0.326501 Cu\n0.000000 0.000000 0.826194 Cu\n0.000000 0.000000 0.173597 Cu\n0.000000 0.000000 0.672099 Cu\n0.000000 0.000000 0.000040 Cu\n0.000000 0.000000 0.501100 Cu\n0.500000 0.000000 0.314478 O\n0.500000 0.000000 0.812947 O\n0.000000 0.500000 0.313650 O\n0.000000 0.500000 0.814119 O\n0.500000 0.000000 0.186582 O\n0.500000 0.000000 0.683596 O\n0.000000 0.500000 0.185319 O\n0.000000 0.500000 0.684204 O\n0.000000 0.000000 0.420984 O\n0.000000 0.000000 0.920346 O\n0.000000 0.000000 0.079660 O\n0.000000 0.000000 0.580991 O\n0.500000 0.000000 0.999934 O\n0.000000 0.500000 0.503239 O\n",
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"elements": [
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],
"chemical_system": "Ba-Cu-Nd-O-Sr",
"density": 6.412510907898975,
"density_atomic": 0.07205951504805419,
"volume": 360.81286395920694,
"volume_molar": 8.357176364542596,
"formula_full": "Ba3 Sr1 Nd2 Cu6 O14",
"formula_reduced": "Ba3SrNd2(Cu3O7)2",
"formula_anonymous": "AB2C3D6E14",
"energy": -166.96720137,
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"updated_at": "2021-11-28T01:34:48.983000Z",
"spacegroup": 25
}
]
}