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{
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{
"id": "jvasp-64128",
"created_at": "2022-09-04T14:36:16.107718Z",
"updated_at": "2022-09-04T14:36:16.107750Z",
"structure_string": "Ba4 Hg1 P1\n1.0\n-0.000000 4.901416 4.901416\n4.901416 -0.000000 4.901416\n4.901416 4.901416 0.000000\nBa Hg P\n4 1 1\ndirect\n0.120661 0.626447 0.626447 Ba\n0.626447 0.626447 0.626447 Ba\n0.626447 0.120661 0.626447 Ba\n0.626447 0.626447 0.120661 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 P\n",
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{
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"created_at": "2022-09-04T14:35:41.636316Z",
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"structure_string": "Ba4 Hg1 Pb1\n1.0\n-0.000000 5.040771 5.040771\n5.040771 0.000000 5.040771\n5.040771 5.040771 0.000000\nBa Hg Pb\n4 1 1\ndirect\n0.122522 0.625826 0.625826 Ba\n0.625826 0.625826 0.625826 Ba\n0.625826 0.122522 0.625826 Ba\n0.625826 0.625826 0.122522 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Pb\n",
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{
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"created_at": "2022-09-04T14:36:19.995202Z",
"updated_at": "2022-09-04T14:36:19.995220Z",
"structure_string": "Ba4 Hg1 Pt1\n1.0\n0.000000 4.825647 4.825647\n4.825647 0.000000 4.825647\n4.825647 4.825647 0.000000\nBa Hg Pt\n4 1 1\ndirect\n0.122558 0.625814 0.625814 Ba\n0.625814 0.625814 0.625814 Ba\n0.625814 0.122558 0.625814 Ba\n0.625814 0.625814 0.122558 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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"volume": 224.74841875552224,
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"formula_full": "Ba4 Hg1 Pt1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66557",
"created_at": "2022-09-04T14:36:19.367326Z",
"updated_at": "2022-09-04T14:36:19.367341Z",
"structure_string": "Ba4 Hg1 Rh1\n1.0\n-0.000000 4.823894 4.823894\n4.823894 -0.000000 4.823894\n4.823894 4.823894 0.000000\nBa Hg Rh\n4 1 1\ndirect\n0.123125 0.625625 0.625625 Ba\n0.625625 0.625625 0.625625 Ba\n0.625625 0.123125 0.625625 Ba\n0.625625 0.625625 0.123125 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Hg",
"Rh"
],
"chemical_system": "Ba-Hg-Rh",
"density": 6.3077548713756695,
"density_atomic": 0.026725632149582304,
"volume": 224.50357643247642,
"volume_molar": 22.533202306663192,
"formula_full": "Ba4 Hg1 Rh1",
"formula_reduced": "Ba4HgRh",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66491",
"created_at": "2022-09-04T14:35:49.625784Z",
"updated_at": "2022-09-04T14:35:49.625812Z",
"structure_string": "Ba4 Hg1 Ru1\n1.0\n0.000000 4.808592 4.808592\n4.808592 -0.000000 4.808592\n4.808592 4.808592 -0.000000\nBa Hg Ru\n4 1 1\ndirect\n0.123177 0.625608 0.625608 Ba\n0.625608 0.625608 0.625608 Ba\n0.625608 0.123177 0.625608 Ba\n0.625608 0.625608 0.123177 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ba-Hg-Ru",
"density": 6.354458418797339,
"density_atomic": 0.026981585487202118,
"volume": 222.37388543552842,
"volume_molar": 22.319447324014437,
"formula_full": "Ba4 Hg1 Ru1",
"formula_reduced": "Ba4HgRu",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64512",
"created_at": "2022-09-04T14:35:42.256788Z",
"updated_at": "2022-09-04T14:35:42.256815Z",
"structure_string": "Ba4 Hg1 Sb1\n1.0\n-0.000000 4.998321 4.998321\n4.998321 0.000000 4.998321\n4.998321 4.998321 -0.000000\nBa Hg Sb\n4 1 1\ndirect\n0.120928 0.626357 0.626357 Ba\n0.626357 0.626357 0.626357 Ba\n0.626357 0.120928 0.626357 Ba\n0.626357 0.626357 0.120928 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ba-Hg-Sb",
"density": 5.795525098522649,
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"volume": 249.7482345617636,
"volume_molar": 25.06698371820729,
"formula_full": "Ba4 Hg1 Sb1",
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"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-64170",
"created_at": "2022-09-04T14:36:14.337606Z",
"updated_at": "2022-09-04T14:36:14.337631Z",
"structure_string": "Ba4 Hg1 Se1\n1.0\n0.000000 4.964706 4.964706\n4.964706 0.000000 4.964706\n4.964706 4.964706 -0.000000\nBa Hg Se\n4 1 1\ndirect\n0.121351 0.626217 0.626217 Ba\n0.626217 0.626217 0.626217 Ba\n0.626217 0.121351 0.626217 Ba\n0.626217 0.626217 0.121351 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Se\n",
"nsites": 6,
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"elements": [
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"Hg",
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],
"chemical_system": "Ba-Hg-Se",
"density": 5.623654469378252,
"density_atomic": 0.02451549395329656,
"volume": 244.74318206397754,
"volume_molar": 24.56463154065967,
"formula_full": "Ba4 Hg1 Se1",
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"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
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{
"id": "jvasp-66469",
"created_at": "2022-09-04T14:36:05.036365Z",
"updated_at": "2022-09-04T14:36:05.036393Z",
"structure_string": "Ba4 Hg1 W1\n1.0\n0.000000 4.803284 4.803284\n4.803284 -0.000000 4.803284\n4.803284 4.803284 -0.000000\nBa Hg W\n4 1 1\ndirect\n0.123104 0.625631 0.625631 Ba\n0.625631 0.625631 0.625631 Ba\n0.625631 0.123104 0.625631 Ba\n0.625631 0.625631 0.123104 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
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"density": 6.995670383353233,
"density_atomic": 0.027071134584010833,
"volume": 221.6382908289264,
"volume_molar": 22.245616419626863,
"formula_full": "Ba4 Hg1 W1",
"formula_reduced": "Ba4HgW",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.1794697466666664,
"spacegroup": 216
},
{
"id": "jvasp-24650",
"created_at": "2022-09-04T14:37:07.680344Z",
"updated_at": "2022-09-04T14:37:07.680365Z",
"structure_string": "Ba4 Hg4 S8\n1.0\n4.251001 0.000000 0.000000\n0.000000 7.396571 0.000000\n0.000000 0.000000 14.514128\nBa Hg S\n4 4 8\ndirect\n0.000000 0.005991 0.898348 Ba\n0.000000 0.681071 0.609009 Ba\n0.000000 0.505990 0.101653 Ba\n0.000000 0.181071 0.390991 Ba\n0.500000 0.662704 0.353116 Hg\n0.500000 0.162704 0.646884 Hg\n0.500000 0.003634 0.143234 Hg\n0.500000 0.503634 0.856766 Hg\n0.500000 0.389507 0.530331 S\n0.500000 0.889507 0.469669 S\n0.000000 0.886882 0.224774 S\n0.000000 0.386882 0.775226 S\n0.500000 0.395395 0.261673 S\n0.500000 0.731217 0.983860 S\n0.500000 0.231217 0.016140 S\n0.500000 0.895395 0.738327 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Hg",
"S"
],
"chemical_system": "Ba-Hg-S",
"density": 5.851582444239015,
"density_atomic": 0.035059635475583766,
"volume": 456.3652697171573,
"volume_molar": 17.17684932632554,
"formula_full": "Ba4 Hg4 S8",
"formula_reduced": "BaHgS2",
"formula_anonymous": "ABC2",
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"spacegroup": 26
},
{
"id": "jvasp-26727",
"created_at": "2022-09-04T14:37:46.101027Z",
"updated_at": "2022-09-04T14:37:46.101051Z",
"structure_string": "Ba4 Hg8 Cl8 O8\n1.0\n11.994042 0.000000 -0.000000\n0.000000 11.994042 -0.000000\n0.000000 0.000000 4.344377\nBa Hg Cl O\n4 8 8 8\ndirect\n0.635119 0.135119 0.000000 Ba\n0.364880 0.864880 0.000000 Ba\n0.135119 0.364880 0.000000 Ba\n0.864880 0.635119 0.000000 Ba\n0.673929 0.421015 0.500000 Hg\n0.326071 0.578985 0.500000 Hg\n0.173929 0.078985 0.500000 Hg\n0.578985 0.673929 0.500000 Hg\n0.826071 0.921015 0.500000 Hg\n0.078985 0.826071 0.500000 Hg\n0.921015 0.173929 0.500000 Hg\n0.421015 0.326071 0.500000 Hg\n0.000000 0.500000 0.500000 Cl\n0.170133 0.670133 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n0.329867 0.170133 0.000000 Cl\n0.670133 0.829867 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.829867 0.329867 0.000000 Cl\n0.769646 0.086110 0.500000 O\n0.586110 0.269646 0.500000 O\n0.413889 0.730354 0.500000 O\n0.269646 0.413889 0.500000 O\n0.913889 0.769646 0.500000 O\n0.230354 0.913889 0.500000 O\n0.086110 0.230354 0.500000 O\n0.730354 0.586110 0.500000 O\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Ba-Cl-Hg-O",
"density": 6.816907449170137,
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"volume": 624.9692310596855,
"volume_molar": 13.441616714679965,
"formula_full": "Ba4 Hg8 Cl8 O8",
"formula_reduced": "BaHg2(ClO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 127
},
{
"id": "jvasp-57598",
"created_at": "2022-09-04T14:37:29.120385Z",
"updated_at": "2022-09-04T14:37:29.120405Z",
"structure_string": "Ba4 Ho1 Ru3 O12\n1.0\n5.660664 0.002032 8.650442\n2.580313 5.038364 8.650442\n0.003323 0.002032 10.337953\nBa Ho Ru O\n4 1 3 12\ndirect\n0.714126 0.714125 0.714128 Ba\n0.285873 0.285873 0.285874 Ba\n0.129256 0.129255 0.129256 Ba\n0.870743 0.870743 0.870746 Ba\n0.000000 0.000000 0.000000 Ho\n0.413318 0.413318 0.413319 Ru\n0.500000 0.499999 0.500001 Ru\n0.586681 0.586681 0.586683 Ru\n0.386902 0.853169 0.386903 O\n0.780974 0.307815 0.780975 O\n0.219025 0.692183 0.219026 O\n0.692184 0.219025 0.219026 O\n0.780974 0.780973 0.307817 O\n0.613097 0.146829 0.613098 O\n0.613097 0.613097 0.146830 O\n0.853170 0.386902 0.386903 O\n0.146829 0.613097 0.613098 O\n0.219025 0.219025 0.692185 O\n0.386902 0.386902 0.853171 O\n0.307815 0.780973 0.780975 O\n",
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"elements": [
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"chemical_system": "Ba-Ho-O-Ru",
"density": 6.817346301996786,
"density_atomic": 0.06789089336482598,
"volume": 294.5903199789373,
"volume_molar": 8.870321867233004,
"formula_full": "Ba4 Ho1 Ru3 O12",
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"spacegroup": 166
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{
"id": "jvasp-24983",
"created_at": "2022-09-04T14:38:08.425036Z",
"updated_at": "2022-09-04T14:38:08.425055Z",
"structure_string": "Ba4 Ho2 B4 Cl2 O12\n1.0\n0.000000 6.450659 0.035430\n5.335652 0.000000 0.000000\n0.000000 -1.238916 -11.230040\nBa Ho B Cl O\n4 2 4 2 12\ndirect\n0.908359 0.250000 0.294846 Ba\n0.658772 0.250000 0.925542 Ba\n0.341228 0.750000 0.074458 Ba\n0.091641 0.750000 0.705154 Ba\n0.652332 0.250000 0.586072 Ho\n0.347667 0.750000 0.413928 Ho\n0.789661 0.750000 0.427623 B\n0.623003 0.750000 0.773085 B\n0.376997 0.250000 0.226915 B\n0.210339 0.250000 0.572377 B\n0.149002 0.250000 0.912801 Cl\n0.850998 0.750000 0.087199 Cl\n0.707843 0.972223 0.736124 O\n0.292157 0.472224 0.263876 O\n0.674529 0.530758 0.435040 O\n0.325470 0.469241 0.564960 O\n0.475761 0.750000 0.852745 O\n0.674529 0.969241 0.435040 O\n0.325470 0.030758 0.564960 O\n0.524238 0.250000 0.147255 O\n0.993247 0.750000 0.407121 O\n0.292157 0.027776 0.263876 O\n0.006753 0.250000 0.592879 O\n0.707843 0.527776 0.736124 O\n",
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"elements": [
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],
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"density": 5.09532540005732,
"density_atomic": 0.06213003418798184,
"volume": 386.28660540223,
"volume_molar": 9.692801297645024,
"formula_full": "Ba4 Ho2 B4 Cl2 O12",
"formula_reduced": "Ba2HoB2ClO6",
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}
]
}