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{
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"results": [
{
"id": "mp-1235947",
"created_at": "2022-09-04T14:41:13.764176Z",
"structure_string": "Ba2 Li1 Tb1 Ir1 O6\n1.0\n5.245949 -0.101425 3.180127\n1.744537 4.934294 3.021625\n0.131097 -0.101425 6.133188\nBa Li Tb Ir O\n2 1 1 1 6\ndirect\n0.294325 0.205675 0.294325 Ba\n0.705675 0.794325 0.705675 Ba\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Ir\n0.230324 0.749757 0.769676 O\n0.232433 0.767567 0.232433 O\n0.767567 0.232433 0.767567 O\n0.230324 0.250243 0.769676 O\n0.769676 0.250243 0.230324 O\n0.769676 0.749757 0.230324 O\n",
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"spacegroup": 71
},
{
"id": "mp-1236116",
"created_at": "2022-09-04T14:40:52.494123Z",
"structure_string": "Ba2 Li1 Tb1 Ir1 O6\n1.0\n5.372293 0.193511 3.417697\n1.973054 5.002061 3.418069\n0.272929 0.193382 6.362772\nBa Li Tb Ir O\n2 1 1 1 6\ndirect\n0.252633 0.252861 0.252861 Ba\n0.711659 0.711625 0.711625 Ba\n0.870516 0.871678 0.871678 Li\n0.495217 0.495407 0.495407 Tb\n0.010401 0.010509 0.010509 Ir\n0.243911 0.766929 0.766929 O\n0.241618 0.766295 0.241420 O\n0.766584 0.244484 0.767006 O\n0.241618 0.241420 0.766295 O\n0.766446 0.241576 0.241576 O\n0.766584 0.767006 0.244484 O\n",
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"elements": [
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],
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"formula_full": "Ba2 Li1 Tb1 Ir1 O6",
"formula_reduced": "Ba2LiTbIrO6",
"formula_anonymous": "ABCD2E6",
"energy": -76.8558063,
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"updated_at": "2021-11-28T01:34:57.362000Z",
"spacegroup": 160
},
{
"id": "mp-1236502",
"created_at": "2022-09-04T14:45:17.297363Z",
"structure_string": "Ba2 Li1 Tb1 Ir1 O6\n1.0\n5.108545 -0.001914 2.945776\n1.700894 4.810855 2.946035\n-0.260116 -0.183664 6.342170\nBa Li Tb Ir O\n2 1 1 1 6\ndirect\n0.208870 0.208960 0.373209 Ba\n0.740511 0.738655 0.782179 Ba\n0.370547 0.367299 0.894855 Li\n0.521187 0.520596 0.437621 Tb\n0.004795 0.004026 0.987153 Ir\n0.248203 0.752850 0.752345 O\n0.245409 0.770986 0.212618 O\n0.755628 0.246931 0.750510 O\n0.248203 0.246603 0.752345 O\n0.771031 0.246572 0.210873 O\n0.771031 0.771524 0.210873 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 7.496515659669473,
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"volume": 161.42044063685333,
"volume_molar": 8.837241955057772,
"formula_full": "Ba2 Li1 Tb1 Ir1 O6",
"formula_reduced": "Ba2LiTbIrO6",
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"energy": -76.22049082,
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"updated_at": "2021-11-28T01:37:10.802000Z",
"spacegroup": 160
},
{
"id": "mp-1228318",
"created_at": "2022-09-04T14:39:44.941376Z",
"structure_string": "Ba6 Li2 Ir2 Ru2 O18\n1.0\n2.941909 -5.095535 0.000000\n2.941909 5.095535 0.000000\n0.000000 0.000000 14.213462\nBa Li Ir Ru O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.749133 Ba\n0.000000 0.000000 0.249133 Ba\n0.666667 0.333333 0.415606 Ba\n0.333333 0.666667 0.587089 Ba\n0.333333 0.666667 0.915606 Ba\n0.666667 0.333333 0.087089 Ba\n0.000000 0.000000 0.501253 Li\n0.000000 0.000000 0.001253 Li\n0.666667 0.333333 0.661090 Ir\n0.333333 0.666667 0.161090 Ir\n0.333333 0.666667 0.342268 Ru\n0.666667 0.333333 0.842268 Ru\n0.508835 0.017670 0.748848 O\n0.508835 0.491165 0.748848 O\n0.982330 0.491165 0.748848 O\n0.491165 0.982330 0.248848 O\n0.491165 0.508835 0.248848 O\n0.017670 0.508835 0.248848 O\n0.823785 0.647570 0.913544 O\n0.823785 0.176215 0.913544 O\n0.352430 0.176215 0.913544 O\n0.176309 0.352617 0.085479 O\n0.176309 0.823691 0.085479 O\n0.647383 0.823691 0.085479 O\n0.176215 0.352430 0.413544 O\n0.176215 0.823785 0.413544 O\n0.647570 0.823785 0.413544 O\n0.823691 0.647383 0.585479 O\n0.823691 0.176309 0.585479 O\n0.352617 0.176309 0.585479 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Ba-Ir-Li-O-Ru",
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"density_atomic": 0.07039995190333798,
"volume": 426.1366547691855,
"volume_molar": 8.554183060051868,
"formula_full": "Ba6 Li2 Ir2 Ru2 O18",
"formula_reduced": "Ba3LiIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy": -207.84435526,
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"updated_at": "2021-11-28T01:34:39.353000Z",
"spacegroup": 186
},
{
"id": "mp-554837",
"created_at": "2022-09-04T14:40:02.526970Z",
"structure_string": "Ba6 Li2 Ir4 O18\n1.0\n2.929505 -5.074051 0.000000\n2.929505 5.074051 0.000000\n0.000000 0.000000 14.450584\nBa Li Ir O\n6 2 4 18\ndirect\n0.666667 0.333333 0.416618 Ba\n0.333333 0.666667 0.583382 Ba\n0.333333 0.666667 0.916618 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.083382 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.155682 Ir\n0.666667 0.333333 0.844318 Ir\n0.333333 0.666667 0.344318 Ir\n0.666667 0.333333 0.655682 Ir\n0.826005 0.652011 0.583857 O\n0.826005 0.173995 0.916143 O\n0.652011 0.826005 0.416143 O\n0.515869 0.484131 0.750000 O\n0.173995 0.347989 0.416143 O\n0.347989 0.173995 0.583857 O\n0.515869 0.031738 0.750000 O\n0.173995 0.347989 0.083857 O\n0.484131 0.968262 0.250000 O\n0.652011 0.826005 0.083857 O\n0.173995 0.826005 0.416143 O\n0.347989 0.173995 0.916143 O\n0.031738 0.515869 0.250000 O\n0.484131 0.515869 0.250000 O\n0.968262 0.484131 0.750000 O\n0.826005 0.652011 0.916143 O\n0.826005 0.173995 0.583857 O\n0.173995 0.826005 0.083857 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Ir",
"O"
],
"chemical_system": "Ba-Ir-Li-O",
"density": 7.323612571140973,
"density_atomic": 0.06983237112589225,
"volume": 429.6001913771003,
"volume_molar": 8.623709409986121,
"formula_full": "Ba6 Li2 Ir4 O18",
"formula_reduced": "Ba3LiIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -205.35741709,
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"updated_at": "2021-11-28T01:34:44.089000Z",
"spacegroup": 194
},
{
"id": "mp-1228761",
"created_at": "2022-09-04T14:39:34.917943Z",
"structure_string": "Ba12 Li3 Ir9 O36\n1.0\n2.925634 15.314440 0.000000\n-2.925634 15.314440 0.000000\n0.000000 3.342832 9.558185\nBa Li Ir O\n12 3 9 36\ndirect\n0.125077 0.125077 0.874397 Ba\n0.628490 0.628490 0.370772 Ba\n0.371510 0.371510 0.629228 Ba\n0.874923 0.874923 0.125603 Ba\n0.710603 0.710603 0.624250 Ba\n0.209217 0.209217 0.122244 Ba\n0.790783 0.790783 0.877756 Ba\n0.289397 0.289397 0.375750 Ba\n0.955836 0.955836 0.720626 Ba\n0.458294 0.458294 0.201318 Ba\n0.541706 0.541706 0.798682 Ba\n0.044164 0.044164 0.279374 Ba\n0.750848 0.750848 0.247712 Li\n0.249152 0.249152 0.752288 Li\n0.000000 0.000000 0.000000 Li\n0.329773 0.329773 0.003119 Ir\n0.829254 0.829254 0.505475 Ir\n0.170746 0.170746 0.494525 Ir\n0.670227 0.670227 0.996881 Ir\n0.077092 0.077092 0.586692 Ir\n0.579648 0.579648 0.088652 Ir\n0.420352 0.420352 0.911348 Ir\n0.922908 0.922908 0.413308 Ir\n0.500000 0.500000 0.500000 Ir\n0.943893 0.469911 0.879274 O\n0.447032 0.968361 0.380064 O\n0.707911 0.707911 0.116336 O\n0.206470 0.206470 0.619688 O\n0.469911 0.943893 0.879274 O\n0.968361 0.447032 0.380064 O\n0.552968 0.031639 0.619936 O\n0.056107 0.530089 0.120726 O\n0.793530 0.793530 0.380312 O\n0.292089 0.292089 0.883664 O\n0.031639 0.552968 0.619936 O\n0.530089 0.056107 0.120726 O\n0.698475 0.220355 0.459300 O\n0.220306 0.696359 0.950580 O\n0.959654 0.959654 0.217148 O\n0.457876 0.457876 0.701639 O\n0.220355 0.698475 0.459300 O\n0.696359 0.220306 0.950580 O\n0.779694 0.303641 0.049420 O\n0.301525 0.779645 0.540700 O\n0.542124 0.542124 0.298361 O\n0.040346 0.040346 0.782852 O\n0.303641 0.779694 0.049420 O\n0.779645 0.301525 0.540700 O\n0.390614 0.860118 0.120826 O\n0.896305 0.348452 0.616267 O\n0.622634 0.622634 0.890553 O\n0.124538 0.124538 0.387991 O\n0.860118 0.390614 0.120826 O\n0.348452 0.896305 0.616267 O\n0.103695 0.651548 0.383733 O\n0.609386 0.139882 0.879174 O\n0.875462 0.875462 0.612009 O\n0.377366 0.377366 0.109447 O\n0.651548 0.103695 0.383733 O\n0.139882 0.609386 0.879174 O\n",
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],
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"volume": 856.4983741665667,
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"formula_full": "Ba12 Li3 Ir9 O36",
"formula_reduced": "Ba4Li(IrO4)3",
"formula_anonymous": "AB3C4D12",
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{
"id": "mp-1228246",
"created_at": "2022-09-04T14:39:43.471282Z",
"structure_string": "Ba6 La2 Ir2 Ru2 O18\n1.0\n3.002382 -5.200277 0.000000\n3.002382 5.200277 0.000000\n0.000000 0.000000 15.228992\nBa La Ir Ru O\n6 2 2 2 18\ndirect\n0.666667 0.333333 0.394231 Ba\n0.333333 0.666667 0.606149 Ba\n0.333333 0.666667 0.894231 Ba\n0.666667 0.333333 0.106149 Ba\n0.000000 0.000000 0.749724 Ba\n0.000000 0.000000 0.249724 Ba\n0.000000 0.000000 0.500973 La\n0.000000 0.000000 0.000973 La\n0.666667 0.333333 0.668080 Ir\n0.333333 0.666667 0.168080 Ir\n0.333333 0.666667 0.333709 Ru\n0.666667 0.333333 0.833709 Ru\n0.821961 0.643922 0.905272 O\n0.821961 0.178039 0.905272 O\n0.356078 0.178039 0.905272 O\n0.177972 0.355944 0.093555 O\n0.177972 0.822028 0.093555 O\n0.644056 0.822028 0.093555 O\n0.178039 0.356078 0.405272 O\n0.178039 0.821961 0.405272 O\n0.643922 0.821961 0.405272 O\n0.822028 0.644056 0.593555 O\n0.822028 0.177972 0.593555 O\n0.355944 0.177972 0.593555 O\n0.509044 0.018087 0.750166 O\n0.509044 0.490956 0.750166 O\n0.981913 0.490956 0.750166 O\n0.490956 0.981913 0.250166 O\n0.490956 0.509044 0.250166 O\n0.018087 0.509044 0.250166 O\n",
"nsites": 30,
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],
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"density": 6.901068375266316,
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"volume": 475.54714585432583,
"volume_molar": 9.546039501170002,
"formula_full": "Ba6 La2 Ir2 Ru2 O18",
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"updated_at": "2021-11-28T01:34:38.943000Z",
"spacegroup": 186
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{
"id": "mp-15889",
"created_at": "2022-09-04T14:39:36.592322Z",
"structure_string": "Ba2 La1 Ir1 O6\n1.0\n3.046139 5.284651 0.000000\n-3.046139 5.284651 0.000000\n0.000000 3.548674 5.018607\nBa La Ir O\n2 1 1 6\ndirect\n0.251846 0.251846 0.745845 Ba\n0.748154 0.748154 0.254155 Ba\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.500000 Ir\n0.771511 0.771511 0.771089 O\n0.228489 0.228489 0.228911 O\n0.791819 0.252938 0.705459 O\n0.747062 0.208181 0.294541 O\n0.208181 0.747062 0.294541 O\n0.252938 0.791819 0.705459 O\n",
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"volume": 161.57687796609576,
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"formula_full": "Ba2 La1 Ir1 O6",
"formula_reduced": "Ba2LaIrO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 12
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{
"id": "mp-561089",
"created_at": "2022-09-04T14:42:17.267990Z",
"structure_string": "Ba6 La2 Ir4 O18\n1.0\n5.213772 3.012460 0.000000\n-5.213772 3.012460 0.000000\n0.000000 0.193630 15.168627\nBa La Ir O\n6 2 4 18\ndirect\n0.669683 0.336107 0.397773 Ba\n0.663893 0.330317 0.102227 Ba\n0.336107 0.669683 0.897773 Ba\n0.000878 0.999122 0.250000 Ba\n0.999122 0.000878 0.750000 Ba\n0.330317 0.663893 0.602227 Ba\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.326360 0.660383 0.167036 Ir\n0.339617 0.673640 0.332964 Ir\n0.673640 0.339617 0.832964 Ir\n0.660383 0.326360 0.667036 Ir\n0.162676 0.808503 0.093871 O\n0.191497 0.837324 0.406129 O\n0.018038 0.507091 0.254245 O\n0.507091 0.018038 0.754245 O\n0.837324 0.191497 0.906129 O\n0.809893 0.626160 0.587001 O\n0.626160 0.809893 0.087001 O\n0.164558 0.344910 0.096822 O\n0.373840 0.190107 0.912999 O\n0.655090 0.835442 0.403178 O\n0.492909 0.981962 0.245755 O\n0.508975 0.491025 0.750000 O\n0.835442 0.655090 0.903178 O\n0.344910 0.164558 0.596822 O\n0.808503 0.162676 0.593871 O\n0.491025 0.508975 0.250000 O\n0.981962 0.492909 0.745755 O\n0.190107 0.373840 0.412999 O\n",
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"elements": [
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],
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"density": 7.522769272688495,
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"volume": 476.48539359352156,
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"formula_full": "Ba6 La2 Ir4 O18",
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