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{
"id": "mp-568170",
"created_at": "2022-09-04T14:45:07.591988Z",
"structure_string": "Tb2 Cl6\n1.0\n3.755133 -6.504081 0.000000\n3.755133 6.504081 0.000000\n0.000000 0.000000 4.028863\nTb Cl\n2 6\ndirect\n0.666667 0.333333 0.750000 Tb\n0.333333 0.666667 0.250000 Tb\n0.696652 0.091128 0.250000 Cl\n0.605525 0.696652 0.750000 Cl\n0.394475 0.303348 0.250000 Cl\n0.908872 0.605525 0.250000 Cl\n0.303348 0.908872 0.750000 Cl\n0.091128 0.394475 0.750000 Cl\n",
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{
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"structure_string": "Tb2 Cl6\n1.0\n1.911407 -6.616631 0.000000\n1.911407 6.616631 0.000000\n0.000000 0.000000 8.578835\nTb Cl\n2 6\ndirect\n0.240643 0.759357 0.250000 Tb\n0.759357 0.240643 0.750000 Tb\n0.841719 0.158281 0.068422 Cl\n0.158281 0.841719 0.931578 Cl\n0.400405 0.599595 0.750000 Cl\n0.599595 0.400405 0.250000 Cl\n0.841719 0.158281 0.431578 Cl\n0.158281 0.841719 0.568422 Cl\n",
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"formula_full": "Tb2 Cl6",
"formula_reduced": "TbCl3",
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"spacegroup": 63
},
{
"id": "mp-560119",
"created_at": "2022-09-04T14:45:07.438776Z",
"structure_string": "Tb2 Cl4 F2\n1.0\n2.929035 4.476609 0.000000\n-2.929035 4.476609 0.000000\n0.000000 2.306718 6.461926\nTb Cl F\n2 4 2\ndirect\n0.767034 0.232966 0.750000 Tb\n0.232966 0.767034 0.250000 Tb\n0.283440 0.338963 0.606011 Cl\n0.716560 0.661037 0.393989 Cl\n0.338963 0.283440 0.106010 Cl\n0.661037 0.716560 0.893989 Cl\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 8,
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"Cl",
"F"
],
"chemical_system": "Cl-F-Tb",
"density": 4.876583908098343,
"density_atomic": 0.04720894403502209,
"volume": 169.45941417510159,
"volume_molar": 12.756355565870015,
"formula_full": "Tb2 Cl4 F2",
"formula_reduced": "TbCl2F",
"formula_anonymous": "ABC2",
"energy": -46.89140687,
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"updated_at": "2021-11-28T01:36:52.174000Z",
"spacegroup": 15
},
{
"id": "mp-1206816",
"created_at": "2022-09-04T14:47:11.805810Z",
"structure_string": "Tb2 Cl2 O4\n1.0\n3.580174 0.000000 0.000000\n0.000000 6.574120 0.000000\n0.000000 2.708790 5.994069\nTb Cl O\n2 2 4\ndirect\n0.250000 0.337512 0.773612 Tb\n0.750000 0.662488 0.226388 Tb\n0.250000 0.991702 0.226771 Cl\n0.750000 0.008298 0.773229 Cl\n0.250000 0.458587 0.384908 O\n0.750000 0.541413 0.615092 O\n0.250000 0.553023 0.977076 O\n0.750000 0.446977 0.022924 O\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Cl-O-Tb",
"density": 5.329030203586031,
"density_atomic": 0.056705670181600755,
"volume": 141.07936603834997,
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"formula_full": "Tb2 Cl2 O4",
"formula_reduced": "TbClO2",
"formula_anonymous": "ABC2",
"energy": -51.12607144,
"energy_per_atom": -6.39075893,
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"updated_at": "2021-11-28T01:37:55.915000Z",
"spacegroup": 11
},
{
"id": "mp-1207286",
"created_at": "2022-09-04T14:40:25.783592Z",
"structure_string": "Tb2 Cl2 O1\n1.0\n4.168093 0.000000 0.000000\n0.000000 4.168093 0.000000\n0.000000 0.000000 12.792761\nTb Cl O\n2 2 1\ndirect\n0.500000 0.500000 0.162237 Tb\n0.500000 0.500000 0.837763 Tb\n0.500000 0.500000 0.644231 Cl\n0.500000 0.500000 0.355769 Cl\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Cl-O-Tb",
"density": 3.0241505854427424,
"density_atomic": 0.02249732679910968,
"volume": 222.24862734348832,
"volume_molar": 26.768250351585433,
"formula_full": "Tb2 Cl2 O1",
"formula_reduced": "Tb2Cl2O",
"formula_anonymous": "AB2C2",
"energy": -26.471706829999995,
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"updated_at": "2021-11-28T01:35:03.504000Z",
"spacegroup": 123
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{
"id": "mp-27923",
"created_at": "2022-09-04T14:47:34.904713Z",
"structure_string": "Tb2 Cl2\n1.0\n9.684738 -1.885010 0.000000\n9.684738 1.885010 0.000000\n9.317845 0.000000 3.244253\nTb Cl\n2 2\ndirect\n0.215365 0.215365 0.215365 Tb\n0.784635 0.784635 0.784635 Tb\n0.391035 0.391035 0.391035 Cl\n0.608965 0.608965 0.608965 Cl\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cl-Tb",
"density": 5.449802189193032,
"density_atomic": 0.03376865366829001,
"volume": 118.453049366198,
"volume_molar": 17.83352341836183,
"formula_full": "Tb2 Cl2",
"formula_reduced": "TbCl",
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"energy": -20.02799046,
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"energy_uncorrected": -18.79999046,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.712000Z",
"spacegroup": 166
},
{
"id": "mp-568342",
"created_at": "2022-09-04T14:42:45.141631Z",
"structure_string": "Tb2 Cl2\n1.0\n9.645553 -1.879211 0.000000\n9.645553 1.879211 0.000000\n9.279433 0.000000 3.234232\nTb Cl\n2 2\ndirect\n0.117742 0.117742 0.117742 Tb\n0.882258 0.882258 0.882258 Tb\n0.609799 0.609799 0.609799 Cl\n0.390201 0.390201 0.390201 Cl\n",
"nsites": 4,
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"density": 5.505834354316715,
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"volume": 117.24756798147621,
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"formula_full": "Tb2 Cl2",
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"updated_at": "2021-11-28T01:35:52.146000Z",
"spacegroup": 166
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{
"id": "mp-753726",
"created_at": "2022-09-04T14:39:36.204795Z",
"structure_string": "Tb2 Ce2 O8\n1.0\n-2.798544 2.798544 5.226963\n2.798544 -2.798544 5.226963\n2.798544 2.798544 -5.226963\nTb Ce O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Ce\n0.250000 0.750000 0.500000 Ce\n0.875000 0.871422 0.496422 O\n0.375000 0.378578 0.503578 O\n0.621422 0.125000 0.996422 O\n0.128578 0.625000 0.003578 O\n0.621422 0.625000 0.496422 O\n0.128578 0.125000 0.503578 O\n0.375000 0.871422 0.996422 O\n0.875000 0.378578 0.003578 O\n",
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"formula_full": "Tb2 Ce2 O8",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:37.260000Z",
"spacegroup": 141
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{
"id": "mp-756106",
"created_at": "2022-09-04T14:40:33.066073Z",
"structure_string": "Tb2 Ce2 O8\n1.0\n5.604292 0.000000 0.000000\n0.000000 3.812788 0.000000\n0.000000 0.605643 7.612816\nTb Ce O\n2 2 8\ndirect\n0.250000 0.226267 0.873434 Tb\n0.750000 0.773733 0.126566 Tb\n0.750000 0.732786 0.624944 Ce\n0.250000 0.267214 0.375056 Ce\n0.994277 0.722155 0.881537 O\n0.505723 0.722155 0.881537 O\n0.497678 0.235791 0.625451 O\n0.002322 0.235791 0.625451 O\n0.502322 0.764209 0.374549 O\n0.997678 0.764209 0.374549 O\n0.005723 0.277845 0.118463 O\n0.494277 0.277845 0.118463 O\n",
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{
"id": "mp-1217706",
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"structure_string": "Tb2 Ce1\n1.0\n8.550938 -1.773011 0.000000\n8.550938 1.773011 0.000000\n8.183309 0.000000 3.048861\nTb Ce\n2 1\ndirect\n0.777020 0.777020 0.777020 Tb\n0.222980 0.222980 0.222980 Tb\n0.000000 0.000000 0.000000 Ce\n",
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{
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"created_at": "2022-09-04T14:40:31.385266Z",
"structure_string": "Tb2 Cd6\n1.0\n3.333952 -5.774574 0.000000\n3.333952 5.774574 0.000000\n0.000000 0.000000 4.995282\nTb Cd\n2 6\ndirect\n0.333333 0.666667 0.250000 Tb\n0.666667 0.333333 0.750000 Tb\n0.837774 0.675549 0.250000 Cd\n0.162226 0.837774 0.750000 Cd\n0.675549 0.837774 0.750000 Cd\n0.324451 0.162226 0.250000 Cd\n0.837774 0.162226 0.250000 Cd\n0.162226 0.324451 0.750000 Cd\n",
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{
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"structure_string": "Tb2 Cd6\n1.0\n3.586830 -5.486844 0.000000\n3.586830 5.486844 0.000000\n0.000000 0.000000 4.914447\nTb Cd\n2 6\ndirect\n0.364779 0.635221 0.750000 Tb\n0.635221 0.364779 0.250000 Tb\n0.880548 0.689862 0.750000 Cd\n0.823777 0.176223 0.750000 Cd\n0.310138 0.119452 0.750000 Cd\n0.119452 0.310138 0.250000 Cd\n0.689862 0.880548 0.250000 Cd\n0.176223 0.823777 0.250000 Cd\n",
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"updated_at": "2021-11-28T01:34:57.483000Z",
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]
}