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{
"id": "jvasp-115381",
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"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",
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{
"id": "jvasp-115391",
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"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",
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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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{
"id": "jvasp-17616",
"created_at": "2022-09-04T14:38:12.490969Z",
"updated_at": "2022-09-04T14:38:12.490987Z",
"structure_string": "Pb1 O2\n1.0\n3.304913 -0.000000 1.908093\n1.101638 3.115902 1.908093\n-0.000000 0.000000 3.816185\nPb O\n1 2\ndirect\n0.000000 0.000000 0.000000 Pb\n0.750000 0.749999 0.750000 O\n0.250000 0.250000 0.250000 O\n",
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"elements": [
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"volume": 39.29825275145313,
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{
"id": "jvasp-5173",
"created_at": "2022-09-04T14:35:49.916157Z",
"updated_at": "2022-09-04T14:35:49.916175Z",
"structure_string": "Pb1 I2\n1.0\n2.294241 -3.973743 0.000000\n2.294241 3.973743 0.000000\n0.000000 -0.000000 7.030431\nPb I\n1 2\ndirect\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.269404 I\n0.666667 0.333333 0.730596 I\n",
"nsites": 3,
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"elements": [
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"density": 5.97183344087873,
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"volume": 128.1889996599121,
"volume_molar": 25.732406661186097,
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"formula_reduced": "PbI2",
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"spacegroup": 164
},
{
"id": "jvasp-161",
"created_at": "2022-09-04T14:36:09.642135Z",
"updated_at": "2022-09-04T14:36:09.642161Z",
"structure_string": "Pb1 I2\n1.0\n4.400231 0.024530 6.163910\n1.992219 3.923482 6.163910\n0.039717 0.024530 7.573259\nPb I\n1 2\ndirect\n0.000000 0.000000 0.000000 Pb\n0.755806 0.755805 0.755805 I\n0.244195 0.244195 0.244195 I\n",
"nsites": 3,
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"formula_reduced": "PbI2",
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"spacegroup": 166
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{
"id": "jvasp-115100",
"created_at": "2022-09-04T14:38:43.129010Z",
"updated_at": "2022-09-04T14:38:43.129039Z",
"structure_string": "Pb1 I1 O1\n1.0\n5.311003 -0.000000 -0.000000\n-2.655502 4.599464 0.000000\n-0.000000 0.000000 3.083150\nPb I O\n1 1 1\ndirect\n0.666666 0.333333 0.000000 Pb\n0.000000 0.000000 0.000000 I\n0.333333 0.666666 0.000000 O\n",
"nsites": 3,
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"elements": [
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"density": 7.719116292111475,
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"volume": 75.3144701417399,
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"formula_full": "Pb1 I1 O1",
"formula_reduced": "PbIO",
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{
"id": "jvasp-118239",
"created_at": "2022-09-04T14:38:52.609820Z",
"updated_at": "2022-09-04T14:38:52.609841Z",
"structure_string": "Pb1 I1 F2\n1.0\n3.547315 -0.000000 -0.000000\n-0.000000 3.547315 -0.000000\n0.000000 0.000000 7.014535\nPb I F\n1 1 2\ndirect\n0.500000 0.500000 0.522278 Pb\n0.000000 0.000000 0.092018 I\n0.000000 0.000000 0.573545 F\n0.500000 0.500000 0.822161 F\n",
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"volume": 88.2670063188886,
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"formula_full": "Pb1 I1 F2",
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"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 99
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{
"id": "jvasp-118237",
"created_at": "2022-09-04T14:38:49.419073Z",
"updated_at": "2022-09-04T14:38:49.419082Z",
"structure_string": "Pb1 I1 F1\n1.0\n5.243886 0.000000 -0.000000\n-2.621943 4.541339 0.000000\n-0.000000 -0.000000 3.968803\nPb I F\n1 1 1\ndirect\n0.666668 0.333334 0.000000 Pb\n0.333334 0.666668 0.000000 I\n0.000000 0.000000 0.000000 F\n",
"nsites": 3,
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"elements": [
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"density": 6.203740779352072,
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"volume": 94.51412241930335,
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"formula_full": "Pb1 I1 F1",
"formula_reduced": "PbIF",
"formula_anonymous": "ABC",
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"spacegroup": 187
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{
"id": "jvasp-118238",
"created_at": "2022-09-04T14:38:49.424529Z",
"updated_at": "2022-09-04T14:38:49.424540Z",
"structure_string": "Pb1 I1 F1\n1.0\n4.993447 -0.000000 0.000000\n-0.000000 4.993447 -0.000000\n-0.000000 -0.000000 8.592094\nPb I F\n1 1 1\ndirect\n0.000000 0.000000 0.004897 Pb\n0.000000 0.000000 0.663472 I\n0.000000 0.000000 0.256230 F\n",
"nsites": 3,
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"elements": [
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},
{
"id": "jvasp-115873",
"created_at": "2022-09-04T14:38:40.603629Z",
"updated_at": "2022-09-04T14:38:40.603657Z",
"structure_string": "Pb1 I1 Cl2\n1.0\n4.058367 0.000000 0.000000\n-0.000000 4.058367 0.000000\n-0.000000 0.000000 7.881174\nPb I Cl\n1 1 2\ndirect\n0.500001 0.500001 0.498450 Pb\n0.000000 0.000000 0.110953 I\n0.000000 0.000000 0.575602 Cl\n0.500001 0.500001 0.824995 Cl\n",
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"density": 5.181097869533366,
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"volume": 129.80563671104693,
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"formula_full": "Pb1 I1 Cl2",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-115875",
"created_at": "2022-09-04T14:38:39.801633Z",
"updated_at": "2022-09-04T14:38:39.801659Z",
"structure_string": "Pb1 I1 Cl1\n1.0\n3.348335 0.000000 -0.000000\n-0.000000 3.348335 -0.000000\n0.000000 0.000000 9.699669\nPb I Cl\n1 1 1\ndirect\n0.000000 0.000000 0.783560 Pb\n0.000000 0.000000 0.416459 I\n0.000000 0.000000 0.042940 Cl\n",
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}