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{
"id": "jvasp-100565",
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"structure_string": "Ba1 La1 Fe2 O6\n1.0\n4.778845 0.000000 2.759067\n1.592948 4.505538 2.759067\n0.000000 0.000000 5.518135\nBa La Fe O\n1 1 2 6\ndirect\n0.500001 0.500000 0.500001 Ba\n0.000000 0.000000 0.000000 La\n0.750001 0.750000 0.750001 Fe\n0.250000 0.250000 0.250000 Fe\n-0.000000 -0.000000 0.500000 O\n0.500001 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500001 -0.000000 0.500000 O\n0.500001 -0.000000 0.000000 O\n0.000000 0.500000 0.500001 O\n",
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{
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"structure_string": "K1 Ba1 Fe1\n1.0\n0.000000 3.892507 3.892507\n3.892507 -0.000000 3.892507\n3.892507 3.892507 0.000000\nK Ba Fe\n1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Fe\n",
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{
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"structure_string": "K2 Ba1 Fe1\n1.0\n4.355446 0.000000 0.000000\n0.000000 5.454517 0.000000\n0.000000 0.000000 7.466051\nK Ba Fe\n2 1 1\ndirect\n0.000000 0.000000 0.710960 K\n0.000000 0.000000 0.289040 K\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Fe\n",
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"formula_full": "K2 Ba1 Fe1",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-34479",
"created_at": "2022-09-04T14:37:18.146629Z",
"updated_at": "2022-09-04T14:37:18.146649Z",
"structure_string": "Ba4 Fe2 S4 I5\n1.0\n4.878392 0.000000 1.285240\n2.439196 9.749879 0.642620\n-0.044707 0.000000 10.070788\nBa Fe S I\n4 2 4 5\ndirect\n0.056455 0.692367 0.194723 Ba\n0.251178 0.805277 0.692367 Ba\n0.748822 0.194723 0.307633 Ba\n0.943545 0.307633 0.805277 Ba\n0.250000 0.500000 0.500000 Fe\n0.750000 0.500000 0.500000 Fe\n0.902722 0.678065 0.516492 S\n0.419214 0.483508 0.678065 S\n0.097278 0.321935 0.483508 S\n0.580786 0.516492 0.321936 S\n0.295248 0.338249 0.071255 I\n0.366503 0.928746 0.338249 I\n0.704752 0.661751 0.928746 I\n0.000000 0.000000 0.000000 I\n0.633497 0.071255 0.661751 I\n",
"nsites": 15,
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"elements": [
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"S",
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],
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"density": 4.9299791719266475,
"density_atomic": 0.03127837997708397,
"volume": 479.56447907435467,
"volume_molar": 19.253365309878923,
"formula_full": "Ba4 Fe2 S4 I5",
"formula_reduced": "Ba4Fe2S4I5",
"formula_anonymous": "A2B4C4D5",
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{
"id": "jvasp-66059",
"created_at": "2022-09-04T14:35:56.001296Z",
"updated_at": "2022-09-04T14:35:56.001318Z",
"structure_string": "Ba4 Fe1 Ir1\n1.0\n0.000000 4.679749 4.679749\n4.679749 -0.000000 4.679749\n4.679749 4.679749 -0.000000\nBa Fe Ir\n4 1 1\ndirect\n0.123713 0.625430 0.625430 Ba\n0.625430 0.625430 0.625430 Ba\n0.625430 0.123713 0.625430 Ba\n0.625430 0.625430 0.123713 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Ir\n",
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"density": 6.459684592661102,
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"volume": 204.97348075463646,
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"formula_full": "Ba4 Fe1 Ir1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-65736",
"created_at": "2022-09-04T14:36:06.469098Z",
"updated_at": "2022-09-04T14:36:06.469126Z",
"structure_string": "Ba1 Fe1 Ir2\n1.0\n-2.095856 2.095856 4.233968\n2.095856 -2.095856 4.233968\n2.095856 2.095856 -4.233968\nBa Fe Ir\n1 1 2\ndirect\n0.250000 0.750001 0.500001 Ba\n0.750001 0.250000 0.500001 Fe\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n",
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"elements": [
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],
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"density": 12.892892162356254,
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"volume": 74.39272089027318,
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"formula_full": "Ba1 Fe1 Ir2",
"formula_reduced": "BaFeIr2",
"formula_anonymous": "ABC2",
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"spacegroup": 139
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{
"id": "jvasp-111478",
"created_at": "2022-09-04T14:38:40.284247Z",
"updated_at": "2022-09-04T14:38:40.284269Z",
"structure_string": "Ba1 In1 Fe4 O7\n1.0\n5.455122 0.000000 3.149516\n1.818374 5.143138 3.149516\n0.000000 0.000000 6.299033\nBa In Fe O\n1 1 4 7\ndirect\n0.749999 0.750000 0.750001 Ba\n0.000000 0.000000 0.000000 In\n0.380441 0.380441 0.380442 Fe\n0.380441 0.380441 0.858677 Fe\n0.380440 0.858677 0.380442 Fe\n0.858676 0.380441 0.380442 Fe\n0.755681 0.244319 0.244319 O\n0.244318 0.755682 0.755682 O\n0.244318 0.755682 0.244319 O\n0.755681 0.244319 0.755682 O\n0.244318 0.244319 0.755682 O\n0.755681 0.755682 0.244320 O\n0.250000 0.250000 0.250000 O\n",
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"elements": [
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"Fe",
"O"
],
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"density": 5.520339852099981,
"density_atomic": 0.07355917056389123,
"volume": 176.7284745103073,
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"formula_full": "Ba1 In1 Fe4 O7",
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"formula_anonymous": "ABC4D7",
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{
"id": "jvasp-66145",
"created_at": "2022-09-04T14:36:03.381595Z",
"updated_at": "2022-09-04T14:36:03.381620Z",
"structure_string": "Ba4 In1 Fe1\n1.0\n-0.000000 4.937704 4.937704\n4.937704 0.000000 4.937704\n4.937704 4.937704 0.000000\nBa In Fe\n4 1 1\ndirect\n0.125697 0.624768 0.624768 Ba\n0.624768 0.624768 0.624768 Ba\n0.624768 0.125697 0.624768 Ba\n0.624768 0.624768 0.125697 Ba\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Fe\n",
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"elements": [
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"volume": 240.771540232891,
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"formula_full": "Ba4 In1 Fe1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-51746",
"created_at": "2022-09-04T14:37:33.630925Z",
"updated_at": "2022-09-04T14:37:33.630941Z",
"structure_string": "Ba1 Mg2 Fe1 H8\n1.0\n2.276159 -3.942423 -0.000000\n2.276159 3.942423 0.000000\n0.000000 0.000000 6.937215\nBa Mg Fe H\n1 2 1 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.112620 Mg\n0.333333 0.666667 0.887379 Mg\n0.000000 0.000000 0.000000 Fe\n0.839530 0.679060 0.863770 H\n0.320941 0.160470 0.863770 H\n0.839530 0.160470 0.863770 H\n0.160470 0.320941 0.136229 H\n0.679060 0.839530 0.136229 H\n0.160470 0.839530 0.136229 H\n0.666667 0.333333 0.388918 H\n0.333333 0.666667 0.611081 H\n",
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"H"
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"volume": 124.50332966493269,
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"formula_full": "Ba1 Mg2 Fe1 H8",
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"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.2071082975,
"spacegroup": 164
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{
"id": "jvasp-68948",
"created_at": "2022-09-04T14:36:06.878334Z",
"updated_at": "2022-09-04T14:36:06.878347Z",
"structure_string": "Ba1 Fe1 Hg4\n1.0\n0.000000 4.323376 4.323376\n4.323376 -0.000000 4.323376\n4.323376 4.323376 -0.000000\nBa Fe Hg\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Fe\n0.122167 0.625945 0.625945 Hg\n0.625945 0.625945 0.625945 Hg\n0.625945 0.122167 0.625945 Hg\n0.625945 0.625945 0.122167 Hg\n",
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{
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"created_at": "2022-09-04T14:35:46.916168Z",
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"structure_string": "Ba4 Fe1 Hg1\n1.0\n-0.000000 4.908238 4.908238\n4.908238 0.000000 4.908238\n4.908238 4.908238 0.000000\nBa Fe Hg\n4 1 1\ndirect\n0.125954 0.624682 0.624682 Ba\n0.624682 0.624682 0.624682 Ba\n0.624682 0.125954 0.624682 Ba\n0.624682 0.624682 0.125954 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Hg\n",
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"formula_full": "Ba4 Fe1 Hg1",
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{
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"updated_at": "2022-09-04T14:36:16.689588Z",
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}