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{
"id": "jvasp-115518",
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{
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{
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"structure_string": "Sn1 B1 O4\n1.0\n2.579942 -3.361840 0.000000\n2.579942 3.361840 0.000000\n0.000000 0.000000 3.646547\nSn B O\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Sn\n0.499999 0.499999 0.000000 B\n0.753408 0.753408 0.000000 O\n0.291727 0.708270 0.500000 O\n0.246590 0.246590 0.000000 O\n0.708270 0.291727 0.500000 O\n",
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{
"id": "jvasp-115517",
"created_at": "2022-09-04T14:38:28.637813Z",
"updated_at": "2022-09-04T14:38:28.637837Z",
"structure_string": "Sn1 B1 O2\n1.0\n2.765205 0.000000 0.000000\n0.000000 2.765205 -0.000000\n-0.000000 -0.000000 6.194022\nSn B O\n1 1 2\ndirect\n0.500000 0.500000 0.617587 Sn\n0.000000 0.000000 0.098061 B\n0.000000 0.000000 0.302206 O\n0.500000 0.500000 0.992145 O\n",
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"volume": 47.361713958294075,
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"formula_full": "Sn1 B1 O2",
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},
{
"id": "jvasp-39019",
"created_at": "2022-09-04T14:37:58.922018Z",
"updated_at": "2022-09-04T14:37:58.922044Z",
"structure_string": "Sn1 B1 O3\n1.0\n3.490389 0.000000 -0.000000\n0.000000 3.490389 0.000000\n0.000000 0.000000 3.490389\nSn B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"formula_full": "Sn1 B1 O3",
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},
{
"id": "jvasp-10199",
"created_at": "2022-09-04T14:38:08.422620Z",
"updated_at": "2022-09-04T14:38:08.422645Z",
"structure_string": "Sr1 Sn1 B2 O6\n1.0\n4.576821 -0.009634 4.342681\n1.859872 4.181897 4.342681\n-0.014863 -0.009634 6.309196\nSr Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.499999 0.500001 0.500000 Sn\n0.764104 0.764107 0.764105 B\n0.235894 0.235895 0.235895 B\n0.716926 0.508594 0.057045 O\n0.057045 0.716928 0.508593 O\n0.491406 0.942956 0.283073 O\n0.283073 0.491409 0.942954 O\n0.942954 0.283075 0.491406 O\n0.508593 0.057047 0.716926 O\n",
"nsites": 10,
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"elements": [
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"density": 4.436382231030436,
"density_atomic": 0.08247152407500942,
"volume": 121.25397356431547,
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"formula_full": "Sr1 Sn1 B2 O6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-38412",
"created_at": "2022-09-04T14:38:07.707642Z",
"updated_at": "2022-09-04T14:38:07.707662Z",
"structure_string": "Pr2 B4 Os4\n1.0\n-3.311802 4.615338 0.000000\n-3.311802 -4.615338 0.000000\n3.311802 0.000000 5.057210\nPr B Os\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750001 0.500000 Pr\n0.683786 0.316213 0.000000 B\n0.316213 0.683786 0.000000 B\n0.933784 0.066218 0.500000 B\n0.566218 0.433784 0.500000 B\n0.612996 0.112995 0.225992 Os\n0.637002 0.637002 0.274006 Os\n0.362998 0.362998 0.725995 Os\n0.887005 0.387005 0.774009 Os\n",
"nsites": 10,
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"elements": [
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],
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"density": 11.664383374115854,
"density_atomic": 0.064683146890373,
"volume": 154.5997756872947,
"volume_molar": 9.310216106533145,
"formula_full": "Pr2 B4 Os4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 70
},
{
"id": "jvasp-93848",
"created_at": "2022-09-04T14:36:20.241010Z",
"updated_at": "2022-09-04T14:36:20.241027Z",
"structure_string": "Pu1 B2 Os3\n1.0\n-0.000164 -0.000095 2.933162\n5.591050 -0.000031 0.000456\n-2.795552 4.842038 0.000000\nPu B Os\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Pu\n-0.000003 0.333339 0.666670 B\n0.000005 0.666662 0.333331 B\n0.500000 0.500000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 -0.000000 Os\n",
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"volume": 79.40653251578591,
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"formula_full": "Pu1 B2 Os3",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 6.413896694444444,
"spacegroup": 191
},
{
"id": "jvasp-112523",
"created_at": "2022-09-04T14:38:42.039671Z",
"updated_at": "2022-09-04T14:38:42.039689Z",
"structure_string": "Pu4 B8 Os4\n1.0\n5.355933 0.000000 0.000000\n0.000000 5.791352 0.000000\n-0.000000 0.000000 6.468314\nPu B Os\n4 8 4\ndirect\n0.750000 0.498743 0.163245 Pu\n0.750000 0.998743 0.336754 Pu\n0.250000 0.501257 0.836754 Pu\n0.250000 0.001257 0.663245 Pu\n0.914692 0.132557 0.964256 B\n0.585307 0.632556 0.535743 B\n0.414693 0.867443 0.035743 B\n0.085307 0.367443 0.464256 B\n0.085307 0.867443 0.035743 B\n0.414693 0.367443 0.464256 B\n0.585307 0.132557 0.964256 B\n0.914692 0.632556 0.535743 B\n0.750000 0.311084 0.686748 Os\n0.750000 0.811083 0.813251 Os\n0.250000 0.688916 0.313251 Os\n0.250000 0.188916 0.186749 Os\n",
"nsites": 16,
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"elements": [
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"density": 15.091303776828251,
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"volume": 200.6347670901722,
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"formula_full": "Pu4 B8 Os4",
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},
{
"id": "jvasp-63365",
"created_at": "2022-09-04T14:36:06.554069Z",
"updated_at": "2022-09-04T14:36:06.554097Z",
"structure_string": "Pu4 B16 Os4\n1.0\n3.574163 0.000000 0.000000\n0.000000 5.999800 0.000000\n0.000000 0.000000 11.616958\nPu B Os\n4 16 4\ndirect\n0.000000 0.127342 0.850179 Pu\n0.000000 0.872658 0.149821 Pu\n0.000000 0.372658 0.350179 Pu\n0.000000 0.627342 0.649822 Pu\n0.500000 0.971436 0.691451 B\n0.500000 0.028564 0.308549 B\n0.500000 0.528564 0.191451 B\n0.500000 0.471436 0.808549 B\n0.500000 0.886323 0.546605 B\n0.500000 0.113677 0.453395 B\n0.500000 0.613677 0.046605 B\n0.500000 0.386323 0.953395 B\n0.500000 0.864731 0.969227 B\n0.500000 0.135269 0.030773 B\n0.500000 0.635269 0.469227 B\n0.500000 0.364731 0.530774 B\n0.500000 0.787495 0.813088 B\n0.500000 0.212505 0.186912 B\n0.500000 0.712505 0.313088 B\n0.500000 0.287495 0.686912 B\n0.000000 0.139243 0.593275 Os\n0.000000 0.860757 0.406725 Os\n0.000000 0.360757 0.093275 Os\n0.000000 0.639243 0.906725 Os\n",
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"formula_full": "Pu4 B16 Os4",
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"spacegroup": 55
},
{
"id": "jvasp-97949",
"created_at": "2022-09-04T14:35:40.778623Z",
"updated_at": "2022-09-04T14:35:40.778648Z",
"structure_string": "Sr12 B24 O48\n1.0\n9.265598 -0.000000 0.000000\n-0.000000 9.265598 0.000000\n0.000000 0.000000 9.265598\nSr B O\n12 24 48\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.371104 0.128897 0.871104 Sr\n0.128897 0.871104 0.371104 Sr\n0.628897 0.628897 0.628897 Sr\n0.628897 0.871104 0.128897 Sr\n0.871104 0.371104 0.128897 Sr\n0.128897 0.628897 0.871104 Sr\n0.371104 0.371104 0.371104 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.871104 0.128897 0.628897 Sr\n0.660785 0.613762 0.311847 B\n0.386238 0.811847 0.839215 B\n0.886238 0.688153 0.160785 B\n0.613762 0.311847 0.660785 B\n0.688153 0.160785 0.886238 B\n0.160785 0.886238 0.688153 B\n0.811847 0.839215 0.386238 B\n0.839215 0.386238 0.811847 B\n0.886238 0.811847 0.660785 B\n0.811847 0.660785 0.886238 B\n0.688153 0.339215 0.386238 B\n0.160785 0.613762 0.188153 B\n0.660785 0.886238 0.811847 B\n0.839215 0.113762 0.311847 B\n0.339215 0.386238 0.688153 B\n0.188153 0.160785 0.613762 B\n0.386238 0.688153 0.339215 B\n0.113762 0.311847 0.839215 B\n0.613762 0.188153 0.160785 B\n0.113762 0.188153 0.339215 B\n0.339215 0.113762 0.188153 B\n0.188153 0.339215 0.113762 B\n0.311847 0.660785 0.613762 B\n0.311847 0.839215 0.113762 B\n0.241083 0.616031 0.325500 O\n0.174500 0.758917 0.116031 O\n0.325500 0.241083 0.616031 O\n0.825500 0.258917 0.383969 O\n0.093163 0.281082 0.997130 O\n0.997130 0.093163 0.281082 O\n0.281082 0.997130 0.093163 O\n0.593163 0.218918 0.002871 O\n0.497130 0.406837 0.718918 O\n0.718918 0.497130 0.406837 O\n0.502871 0.906838 0.781082 O\n0.002871 0.593163 0.218918 O\n0.781082 0.502871 0.906838 O\n0.116031 0.174500 0.758917 O\n0.906838 0.781082 0.502871 O\n0.218918 0.002871 0.593163 O\n0.406837 0.718918 0.497130 O\n0.616031 0.325500 0.241083 O\n0.758917 0.116031 0.174500 O\n0.383969 0.825500 0.258917 O\n0.593163 0.281082 0.502871 O\n0.906838 0.718918 0.002871 O\n0.002871 0.906838 0.718918 O\n0.718918 0.002871 0.906838 O\n0.781082 0.997130 0.406837 O\n0.502871 0.593163 0.281082 O\n0.281082 0.502871 0.593163 O\n0.497130 0.093163 0.218918 O\n0.997130 0.406837 0.781082 O\n0.218918 0.497130 0.093163 O\n0.406837 0.781082 0.997130 O\n0.093163 0.218918 0.497130 O\n0.258917 0.383969 0.825500 O\n0.325500 0.258917 0.116031 O\n0.258917 0.116031 0.325500 O\n0.241083 0.883969 0.825500 O\n0.616031 0.174500 0.741083 O\n0.383969 0.674500 0.758917 O\n0.883969 0.825500 0.241083 O\n0.758917 0.383969 0.674500 O\n0.825500 0.241083 0.883969 O\n0.674500 0.758917 0.383969 O\n0.174500 0.741083 0.616031 O\n0.674500 0.741083 0.883969 O\n0.883969 0.674500 0.741083 O\n0.741083 0.883969 0.674500 O\n0.116031 0.325500 0.258917 O\n0.741083 0.616031 0.174500 O\n",
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"volume": 795.4636919284671,
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"formula_full": "Sr12 B24 O48",
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"energy_above_hull": 2.5223650680952385,
"spacegroup": 205
},
{
"id": "jvasp-57797",
"created_at": "2022-09-04T14:37:33.425679Z",
"updated_at": "2022-09-04T14:37:33.425691Z",
"structure_string": "Sr2 B8 O14\n1.0\n4.259757 0.000000 0.000000\n0.000000 4.449962 0.000000\n0.000000 0.000000 10.772780\nSr B O\n2 8 14\ndirect\n0.500593 0.288914 0.500000 Sr\n0.000593 0.711086 0.000000 Sr\n0.006390 0.321623 0.750974 B\n0.506390 0.678377 0.749026 B\n0.030320 0.826042 0.621511 B\n0.530320 0.173957 0.878489 B\n0.530320 0.173957 0.121511 B\n0.030320 0.826042 0.378489 B\n0.506390 0.678377 0.250974 B\n0.006390 0.321623 0.249026 B\n0.425142 0.273338 0.000000 O\n0.925142 0.726662 0.500000 O\n0.959102 0.143242 0.358840 O\n0.459101 0.856757 0.141160 O\n0.363392 0.367654 0.777498 O\n0.863392 0.632345 0.722502 O\n0.866930 0.225846 0.135650 O\n0.363392 0.367654 0.222502 O\n0.366930 0.774154 0.635650 O\n0.366930 0.774154 0.364350 O\n0.866930 0.225846 0.864350 O\n0.959102 0.143242 0.641160 O\n0.863392 0.632345 0.277498 O\n0.459101 0.856757 0.858840 O\n",
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"formula_full": "Sr2 B8 O14",
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}
]
}