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{
"id": "jvasp-23550",
"created_at": "2022-09-04T14:37:40.325074Z",
"updated_at": "2022-09-04T14:37:40.325100Z",
"structure_string": "Ba4 P4 Pt4\n1.0\n6.613543 -0.000000 -0.000000\n0.000000 6.613543 0.000000\n0.000000 0.000000 6.613543\nBa P Pt\n4 4 4\ndirect\n0.640125 0.359875 0.859875 Ba\n0.359875 0.859875 0.640125 Ba\n0.140125 0.140125 0.140125 Ba\n0.859875 0.640125 0.359875 Ba\n0.582103 0.917896 0.082104 P\n0.082104 0.582103 0.917896 P\n0.917896 0.082104 0.582103 P\n0.417896 0.417896 0.417896 P\n0.151595 0.348405 0.651595 Pt\n0.651595 0.151595 0.348405 Pt\n0.848404 0.848404 0.848404 Pt\n0.348405 0.651595 0.151595 Pt\n",
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{
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"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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"volume": 553.883724568765,
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"formula_full": "Ba4 P12 Pt8",
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"formula_anonymous": "AB2C3",
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"spacegroup": 14
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{
"id": "jvasp-109024",
"created_at": "2022-09-04T14:37:47.521142Z",
"updated_at": "2022-09-04T14:37:47.521155Z",
"structure_string": "Ba6 Pr2\n1.0\n8.370566 -0.000000 0.000000\n-4.185283 7.249123 0.000000\n-0.000000 -0.000000 6.671152\nBa Pr\n6 2\ndirect\n0.171535 0.343069 0.250000 Ba\n0.656931 0.828465 0.250000 Ba\n0.171535 0.828465 0.250000 Ba\n0.828466 0.656931 0.750000 Ba\n0.343069 0.171535 0.750000 Ba\n0.828466 0.171535 0.750000 Ba\n0.333334 0.666666 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"chemical_system": "Ba-Pr",
"density": 4.5360270724936065,
"density_atomic": 0.019762817363798122,
"volume": 404.80058347624777,
"volume_molar": 30.472076167801177,
"formula_full": "Ba6 Pr2",
"formula_reduced": "Ba3Pr",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-66487",
"created_at": "2022-09-04T14:35:46.975753Z",
"updated_at": "2022-09-04T14:35:46.975785Z",
"structure_string": "Ba4 P1 Rh1\n1.0\n-0.000000 4.721524 4.721524\n4.721524 0.000000 4.721524\n4.721524 4.721524 -0.000000\nBa P Rh\n4 1 1\ndirect\n0.125497 0.624834 0.624834 Ba\n0.624834 0.624834 0.624834 Ba\n0.624834 0.125497 0.624834 Ba\n0.624834 0.624834 0.125497 Ba\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
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"elements": [
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"density": 5.389050550286951,
"density_atomic": 0.02850195499206959,
"volume": 210.5118754720315,
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"formula_full": "Ba4 P1 Rh1",
"formula_reduced": "Ba4PRh",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.0072003966666667,
"spacegroup": 216
},
{
"id": "jvasp-16071",
"created_at": "2022-09-04T14:36:49.487612Z",
"updated_at": "2022-09-04T14:36:49.487622Z",
"structure_string": "Ba1 P2 Rh2\n1.0\n3.817350 -0.000000 -1.140994\n-0.341040 3.802085 -1.140994\n-0.002703 -0.002956 6.947179\nBa P Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.648832 0.648832 0.297664 P\n0.351169 0.351168 0.702338 P\n0.250000 0.750000 0.500001 Rh\n0.750000 0.250000 0.500001 Rh\n",
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"formula_full": "Ba1 P2 Rh2",
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"spacegroup": 139
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{
"id": "jvasp-13322",
"created_at": "2022-09-04T14:37:08.048619Z",
"updated_at": "2022-09-04T14:37:08.048637Z",
"structure_string": "Ba2 Pr4 S8\n1.0\n7.693070 -0.005609 -0.000144\n-2.569646 7.251110 0.000078\n-2.561830 -3.622725 6.284603\nBa Pr S\n2 4 8\ndirect\n0.625000 0.375002 0.250001 Ba\n0.875000 0.124999 0.749999 Ba\n0.125501 0.750001 0.875502 Pr\n0.249998 0.625498 0.375501 Pr\n0.374500 0.250000 0.624500 Pr\n0.750002 0.874502 0.124501 Pr\n0.144155 0.140427 0.160091 S\n0.355846 0.515935 0.996269 S\n0.640425 0.644155 0.660091 S\n0.484062 0.980334 0.839908 S\n0.480334 0.984066 0.339912 S\n0.015936 0.855846 0.496272 S\n0.859576 0.519667 0.003730 S\n0.019663 0.359573 0.503726 S\n",
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"elements": [
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"density": 5.187023217913927,
"density_atomic": 0.0399448244337345,
"volume": 350.4834530747522,
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"formula_full": "Ba2 Pr4 S8",
"formula_reduced": "Ba(PrS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.42661081,
"spacegroup": 122
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{
"id": "jvasp-11440",
"created_at": "2022-09-04T14:37:19.470362Z",
"updated_at": "2022-09-04T14:37:19.470390Z",
"structure_string": "Ba2 Pr4 Zn2 S10\n1.0\n7.093634 0.000000 -3.547174\n-1.773766 6.868289 -3.547174\n-0.005708 -0.007370 8.855091\nBa Pr Zn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.749999 0.750000 0.500000 Ba\n0.338682 0.161318 0.000000 Pr\n0.161317 0.661318 0.000000 Pr\n0.661317 0.838683 0.000000 Pr\n0.838682 0.338683 0.000000 Pr\n0.249999 0.750000 0.500000 Zn\n0.749999 0.250000 0.500000 Zn\n0.499999 0.500000 0.000000 S\n0.485026 0.985027 0.270102 S\n0.985026 0.785074 0.270102 S\n0.285073 0.485027 0.270102 S\n0.014973 0.214926 0.729898 S\n0.714925 0.514973 0.729899 S\n0.514973 0.014973 0.729899 S\n0.214926 0.714926 0.729899 S\n0.785073 0.285074 0.270102 S\n0.000000 0.000000 0.000000 S\n",
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"elements": [
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"Zn",
"S"
],
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"density": 4.96842396154652,
"density_atomic": 0.04175761090292339,
"volume": 431.05914372940924,
"volume_molar": 14.421660219019854,
"formula_full": "Ba2 Pr4 Zn2 S10",
"formula_reduced": "BaPr2ZnS5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 140
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{
"id": "jvasp-66595",
"created_at": "2022-09-04T14:36:15.336683Z",
"updated_at": "2022-09-04T14:36:15.336703Z",
"structure_string": "Ba4 P1 Ru1\n1.0\n-0.000000 4.739347 4.739347\n4.739347 -0.000000 4.739347\n4.739347 4.739347 0.000000\nBa P Ru\n4 1 1\ndirect\n0.125677 0.624775 0.624775 Ba\n0.624775 0.624775 0.624775 Ba\n0.624775 0.125677 0.624775 Ba\n0.624775 0.624775 0.125677 Ba\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Ba4 P1 Ru1",
"formula_reduced": "Ba4PRu",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-15394",
"created_at": "2022-09-04T14:36:02.914618Z",
"updated_at": "2022-09-04T14:36:02.914643Z",
"structure_string": "Ba1 P2 Ru2\n1.0\n3.878054 -0.000000 -1.228452\n-0.389137 3.858481 -1.228452\n0.002445 0.002705 6.743188\nBa P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.655608 0.655608 0.311219 P\n0.344391 0.344390 0.688781 P\n0.250000 0.749999 0.500000 Ru\n0.750000 0.249999 0.500000 Ru\n",
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"elements": [
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"formula_full": "Ba1 P2 Ru2",
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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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"formula_full": "Ba1 P2 Ru1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
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"created_at": "2022-09-04T14:37:34.287667Z",
"updated_at": "2022-09-04T14:37:34.287685Z",
"structure_string": "Ba3 P2 S8\n1.0\n6.660362 -0.013545 -0.000192\n-3.318462 5.774810 0.000192\n-0.000198 0.000116 8.730165\nBa P S\n3 2 8\ndirect\n0.333316 0.666684 0.369250 Ba\n0.666684 0.333316 0.630750 Ba\n0.000000 0.000000 0.000000 Ba\n0.666652 0.333347 0.216928 P\n0.333348 0.666653 0.783071 P\n0.831200 0.662443 0.308249 S\n0.168799 0.337556 0.691751 S\n0.662444 0.831201 0.691751 S\n0.333357 0.666642 0.014843 S\n0.666642 0.333358 0.985157 S\n0.337556 0.168799 0.308249 S\n0.831204 0.168795 0.308251 S\n0.168796 0.831205 0.691749 S\n",
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"volume": 335.39003553591755,
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"formula_full": "Ba3 P2 S8",
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{
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"created_at": "2022-09-04T14:36:17.868363Z",
"updated_at": "2022-09-04T14:36:17.868390Z",
"structure_string": "Ba4 Sb1 P1\n1.0\n-0.000000 4.839436 4.839436\n4.839436 -0.000000 4.839436\n4.839436 4.839436 -0.000000\nBa Sb P\n4 1 1\ndirect\n0.125570 0.624810 0.624810 Ba\n0.624810 0.624810 0.624810 Ba\n0.624810 0.125570 0.624810 Ba\n0.624810 0.624810 0.125570 Ba\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 P\n",
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}