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{
"id": "jvasp-116920",
"created_at": "2022-09-04T14:38:47.176863Z",
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"structure_string": "Ba6 P12\n1.0\n12.226817 0.000000 0.000000\n-0.000000 5.159178 3.843983\n0.000000 0.002049 7.775897\nBa P\n6 12\ndirect\n0.838886 0.227336 0.667182 Ba\n0.338886 0.772665 0.832818 Ba\n0.161114 0.772665 0.332818 Ba\n0.661115 0.227336 0.167181 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.203888 0.323427 0.846492 P\n0.703888 0.676574 0.653508 P\n0.625975 0.819132 0.034899 P\n0.125975 0.180869 0.465100 P\n0.374025 0.180869 0.965100 P\n0.393482 0.065249 0.303915 P\n0.893482 0.934752 0.196085 P\n0.296112 0.323427 0.346492 P\n0.106518 0.065249 0.803915 P\n0.606518 0.934752 0.696085 P\n0.874025 0.819132 0.534900 P\n0.796112 0.676574 0.153508 P\n",
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{
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"structure_string": "Ba1 P2 Br1\n1.0\n-2.121309 2.121309 6.128045\n2.121309 -2.121309 6.128045\n2.121309 2.121309 -6.128045\nBa P Br\n1 2 1\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.750000 0.250000 0.500000 Br\n",
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{
"id": "jvasp-65746",
"created_at": "2022-09-04T14:35:48.787313Z",
"updated_at": "2022-09-04T14:35:48.787331Z",
"structure_string": "Ba1 P2 Br1\n1.0\n4.236272 0.000000 0.000000\n0.000000 4.236272 0.000000\n0.000000 -0.000000 6.167537\nBa P Br\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 P\n0.500000 0.000000 0.000000 P\n0.000000 0.000000 0.500000 Br\n",
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"density_atomic": 0.03613936798737353,
"volume": 110.68262182663324,
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},
{
"id": "jvasp-51668",
"created_at": "2022-09-04T14:38:33.981571Z",
"updated_at": "2022-09-04T14:38:33.981596Z",
"structure_string": "Ba2 P4 H8 O8\n1.0\n3.148633 7.614510 0.000000\n-3.148633 7.614510 0.000000\n0.000000 0.000000 6.188214\nBa P H O\n2 4 8 8\ndirect\n0.250000 0.250000 0.750000 Ba\n0.750000 0.750000 0.250000 Ba\n0.601804 0.601804 0.750000 P\n0.101804 0.101804 0.250000 P\n0.398196 0.398196 0.250000 P\n0.898196 0.898196 0.750000 P\n0.165487 0.922157 0.379885 H\n0.422157 0.665486 0.879884 H\n0.077843 0.834513 0.879884 H\n0.334514 0.577843 0.379885 H\n0.577843 0.334514 0.120115 H\n0.922157 0.165487 0.120115 H\n0.665486 0.422157 0.620115 H\n0.834513 0.077843 0.620115 H\n0.504526 0.803105 0.604015 O\n0.803105 0.504526 0.895984 O\n0.004526 0.303105 0.395985 O\n0.495474 0.196895 0.395985 O\n0.696895 0.995474 0.895984 O\n0.196895 0.495474 0.104015 O\n0.995474 0.696895 0.604015 O\n0.303105 0.004526 0.104015 O\n",
"nsites": 22,
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"elements": [
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"H",
"O"
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"chemical_system": "Ba-H-O-P",
"density": 2.9917482003558225,
"density_atomic": 0.07414183950267707,
"volume": 296.728542852051,
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"formula_full": "Ba2 P4 H8 O8",
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"formula_anonymous": "AB2C4D4",
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{
"id": "jvasp-69008",
"created_at": "2022-09-04T14:35:50.542635Z",
"updated_at": "2022-09-04T14:35:50.542663Z",
"structure_string": "Ba1 P2 Ir1\n1.0\n4.489029 0.000000 0.000000\n0.000000 4.489029 -0.000000\n0.000000 -0.000000 4.248507\nBa P Ir\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 P\n0.000000 0.500000 0.000000 P\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ba1 P2 Ir1",
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{
"id": "jvasp-69372",
"created_at": "2022-09-04T14:35:58.167168Z",
"updated_at": "2022-09-04T14:35:58.167195Z",
"structure_string": "Ba1 P2 Pb1\n1.0\n4.318493 0.000000 0.000000\n0.000000 4.318216 0.000000\n0.000000 0.000000 6.703128\nBa P Pb\n1 2 1\ndirect\n0.500000 0.500001 0.847075 Ba\n0.000000 0.000000 0.948976 P\n0.500000 0.500001 0.361948 P\n0.000000 0.000000 0.342001 Pb\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ba1 P2 Pb1",
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"spacegroup": 99
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{
"id": "jvasp-69341",
"created_at": "2022-09-04T14:36:12.270089Z",
"updated_at": "2022-09-04T14:36:12.270113Z",
"structure_string": "Ba1 P2 Pb1\n1.0\n4.317893 0.000000 -0.000000\n0.000000 4.317893 0.000000\n-0.000000 0.000000 6.703845\nBa P Pb\n1 2 1\ndirect\n0.500000 0.500000 0.847111 Ba\n0.000000 0.000000 0.948915 P\n0.500000 0.500000 0.361941 P\n0.000000 0.000000 0.342034 Pb\n",
"nsites": 4,
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"volume": 124.98782667715237,
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"formula_full": "Ba1 P2 Pb1",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-8678",
"created_at": "2022-09-04T14:37:11.970437Z",
"updated_at": "2022-09-04T14:37:11.970457Z",
"structure_string": "Ba1 P4 Pd2\n1.0\n5.507596 0.023086 -1.582196\n-3.119035 4.539357 -1.582196\n-0.012086 -0.023086 5.730341\nBa P Pd\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.272342 0.772341 P\n0.272342 0.500000 0.772341 P\n0.727659 0.500001 0.227658 P\n0.500001 0.727659 0.227657 P\n0.750001 0.250000 0.500000 Pd\n0.250001 0.750000 0.499999 Pd\n",
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"elements": [
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"volume": 143.275092893419,
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"formula_full": "Ba1 P4 Pd2",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-65718",
"created_at": "2022-09-04T14:36:07.317472Z",
"updated_at": "2022-09-04T14:36:07.317506Z",
"structure_string": "Ba1 P2 Ru1\n1.0\n5.063659 0.000000 0.000000\n0.000000 5.063659 0.000000\n0.000000 0.000000 3.238624\nBa P Ru\n1 2 1\ndirect\n0.000000 -0.000000 0.499999 Ba\n0.500000 0.000000 0.000000 P\n0.000000 0.500000 -0.000000 P\n0.500000 0.500000 0.499999 Ru\n",
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{
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"created_at": "2022-09-04T14:37:04.356600Z",
"updated_at": "2022-09-04T14:37:04.356627Z",
"structure_string": "Ba2 P6\n1.0\n4.537413 0.005236 1.554668\n1.454396 6.297278 2.799508\n0.007609 -0.008672 7.043301\nBa P\n2 6\ndirect\n0.315560 0.826592 0.826592 Ba\n0.684440 0.173409 0.173408 Ba\n0.015469 0.593273 0.593272 P\n0.984531 0.406728 0.406728 P\n0.710882 0.648780 0.181645 P\n0.289118 0.818355 0.351220 P\n0.289118 0.351221 0.818355 P\n0.710882 0.181646 0.648780 P\n",
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{
"id": "jvasp-96913",
"created_at": "2022-09-04T14:36:36.204166Z",
"updated_at": "2022-09-04T14:36:36.204193Z",
"structure_string": "Ba4 P12 Pt8\n1.0\n5.843420 0.000000 0.000000\n0.000000 8.088078 -2.433852\n0.000000 0.001191 11.719063\nBa P Pt\n4 12 8\ndirect\n0.412544 0.240504 0.852605 Ba\n0.587456 0.759496 0.147395 Ba\n0.912544 0.759496 0.647395 Ba\n0.087456 0.240504 0.352605 Ba\n0.384450 0.725251 0.417228 P\n0.346399 0.454886 0.674830 P\n0.153601 0.454886 0.174830 P\n0.653601 0.545114 0.325170 P\n0.620127 0.932197 0.928175 P\n0.120127 0.067803 0.571825 P\n0.379873 0.067803 0.071825 P\n0.879873 0.932197 0.428175 P\n0.115550 0.725251 0.917228 P\n0.615550 0.274749 0.582772 P\n0.884450 0.274749 0.082772 P\n0.846399 0.545114 0.825170 P\n0.516532 0.337660 0.161300 Pt\n0.500000 -0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.483468 0.662340 0.838700 Pt\n0.983468 0.337660 0.661300 Pt\n0.016532 0.662340 0.338700 Pt\n",
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{
"id": "jvasp-16063",
"created_at": "2022-09-04T14:37:00.275503Z",
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"structure_string": "Ba1 Pa1 O3\n1.0\n4.493315 0.000000 -0.000000\n-0.000000 4.493315 -0.000000\n0.000000 0.000000 4.493315\nBa Pa O\n1 1 3\ndirect\n0.500001 0.500001 0.500001 Ba\n0.000000 0.000000 0.000000 Pa\n0.000000 0.500001 0.000000 O\n0.000000 0.000000 0.500001 O\n0.500001 0.000000 0.000000 O\n",
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}