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{
"id": "jvasp-117855",
"created_at": "2022-09-04T14:38:52.982970Z",
"updated_at": "2022-09-04T14:38:52.982998Z",
"structure_string": "Pb1 Se1 Br1\n1.0\n5.588370 -0.000000 -0.000000\n-2.794185 4.839670 0.000000\n-0.000000 -0.000000 3.131506\nPb Se Br\n1 1 1\ndirect\n0.333334 0.666666 0.000000 Pb\n0.666667 0.333333 0.000000 Se\n0.000000 0.000000 0.000000 Br\n",
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{
"id": "jvasp-117857",
"created_at": "2022-09-04T14:38:51.704523Z",
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"structure_string": "Pb1 Se1 Br1\n1.0\n3.062982 -0.000000 -0.000000\n0.000000 3.062982 -0.000000\n-0.000000 0.000000 9.707745\nPb Se Br\n1 1 1\ndirect\n0.000000 0.000000 0.347042 Pb\n0.000000 0.000000 0.652670 Se\n0.000000 0.000000 0.028592 Br\n",
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"volume": 91.07669219942464,
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"formula_full": "Pb1 Se1 Br1",
"formula_reduced": "PbSeBr",
"formula_anonymous": "ABC",
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{
"id": "jvasp-21",
"created_at": "2022-09-04T14:37:11.370437Z",
"updated_at": "2022-09-04T14:37:11.370447Z",
"structure_string": "Pb1 Se1\n1.0\n3.791545 0.000000 2.189050\n1.263848 3.574703 2.189050\n0.000000 0.000000 4.378099\nPb Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500001 0.500000 0.500000 Se\n",
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"elements": [
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"volume": 59.339209629780356,
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"formula_full": "Pb1 Se1",
"formula_reduced": "PbSe",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-1115",
"created_at": "2022-09-04T14:37:15.723685Z",
"updated_at": "2022-09-04T14:37:15.723722Z",
"structure_string": "Pb1 Se1\n1.0\n3.791486 0.000000 2.189016\n1.263828 3.574647 2.189016\n0.000000 0.000000 4.378031\nPb Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500001 0.500000 0.500000 Se\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Pb-Se",
"density": 8.008230672778998,
"density_atomic": 0.033706103135791685,
"volume": 59.336435064670795,
"volume_molar": 17.866618207802365,
"formula_full": "Pb1 Se1",
"formula_reduced": "PbSe",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-18007",
"created_at": "2022-09-04T14:38:12.353580Z",
"updated_at": "2022-09-04T14:38:12.353597Z",
"structure_string": "Pb1 Se1\n1.0\n3.772611 -0.000000 0.000000\n-0.000000 3.772611 -0.000000\n0.000000 -0.000000 3.772611\nPb Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
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"elements": [
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"density": 8.84976919890378,
"density_atomic": 0.03724808207137857,
"volume": 53.69403976740053,
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"formula_full": "Pb1 Se1",
"formula_reduced": "PbSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.3597470933333333,
"spacegroup": 221
},
{
"id": "jvasp-115385",
"created_at": "2022-09-04T14:38:46.324861Z",
"updated_at": "2022-09-04T14:38:46.324888Z",
"structure_string": "Pb1 S2\n1.0\n8.530963 0.000000 -0.177474\n0.000000 3.735045 0.000000\n-0.147343 0.000000 7.037321\nPb S\n1 2\ndirect\n0.611847 0.000000 -0.016500 Pb\n-0.212938 0.000000 -0.232463 S\n0.001090 0.000000 0.648963 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"chemical_system": "Pb-S",
"density": 2.0101795995707934,
"density_atomic": 0.01338471732467385,
"volume": 224.13622396564898,
"volume_molar": 44.992663004534116,
"formula_full": "Pb1 S2",
"formula_reduced": "PbS2",
"formula_anonymous": "AB2",
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"spacegroup": 6
},
{
"id": "jvasp-115386",
"created_at": "2022-09-04T14:38:43.747309Z",
"updated_at": "2022-09-04T14:38:43.747337Z",
"structure_string": "Pb1 S2\n1.0\n5.174990 0.000000 0.000000\n0.000000 5.500238 0.000000\n0.000000 0.000000 3.237803\nPb S\n1 2\ndirect\n0.000000 0.450693 0.000000 Pb\n0.195974 0.950654 0.000000 S\n0.804026 0.950654 0.000000 S\n",
"nsites": 3,
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"elements": [
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"density": 4.888836284926447,
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"volume": 92.15977764069399,
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"formula_full": "Pb1 S2",
"formula_reduced": "PbS2",
"formula_anonymous": "AB2",
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"spacegroup": 47
},
{
"id": "jvasp-115388",
"created_at": "2022-09-04T14:38:45.727682Z",
"updated_at": "2022-09-04T14:38:45.727691Z",
"structure_string": "Pb1 S2\n1.0\n3.999269 -0.005380 -0.479650\n1.585169 -6.746110 -2.071832\n0.000594 -2.209592 -3.358530\nPb S\n1 2\ndirect\n0.049778 0.918641 0.854614 Pb\n0.508206 0.231335 -0.000279 S\n0.592062 0.606144 0.708556 S\n",
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"elements": [
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"volume": 73.95267505400844,
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"formula_full": "Pb1 S2",
"formula_reduced": "PbS2",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-115381",
"created_at": "2022-09-04T14:38:45.651798Z",
"updated_at": "2022-09-04T14:38:45.651828Z",
"structure_string": "Pb1 S1\n1.0\n7.408481 0.000000 0.000000\n0.000000 7.408481 0.000000\n0.000000 0.000000 10.583545\nPb S\n1 1\ndirect\n0.000000 0.000000 0.874685 Pb\n0.000000 0.000000 0.125315 S\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Pb-S",
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"density_atomic": 0.0034430275049691906,
"volume": 580.8841193146079,
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"formula_full": "Pb1 S1",
"formula_reduced": "PbS",
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"energy_above_hull": 1.22287041,
"spacegroup": 99
},
{
"id": "jvasp-115391",
"created_at": "2022-09-04T14:38:46.356912Z",
"updated_at": "2022-09-04T14:38:46.356935Z",
"structure_string": "Pb1 S1\n1.0\n4.116381 0.870059 0.495369\n-1.344143 -4.015695 0.111326\n-1.832228 0.508367 -3.785128\nPb S\n1 1\ndirect\n0.637140 0.821554 0.066963 Pb\n0.636548 0.321273 0.566488 S\n",
"nsites": 2,
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"elements": [
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"formula_full": "Pb1 S1",
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"spacegroup": 225
},
{
"id": "jvasp-78355",
"created_at": "2022-09-04T14:37:56.318323Z",
"updated_at": "2022-09-04T14:37:56.318347Z",
"structure_string": "Pb1 S1\n1.0\n-3.734257 0.000000 1.990140\n-2.397442 3.486774 0.000000\n-3.590441 0.098885 -2.238517\nPb S\n1 1\ndirect\n0.977916 0.977914 0.066255 Pb\n0.477684 0.477683 0.566947 S\n",
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},
{
"id": "jvasp-1112",
"created_at": "2022-09-04T14:37:03.996668Z",
"updated_at": "2022-09-04T14:37:03.996696Z",
"structure_string": "Pb1 S1\n1.0\n3.664950 0.000000 2.115960\n1.221650 3.455348 2.115960\n0.000000 0.000000 4.231920\nPb S\n1 1\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 S\n",
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"formula_full": "Pb1 S1",
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}