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{
"id": "jvasp-103799",
"created_at": "2022-09-04T14:36:44.382718Z",
"updated_at": "2022-09-04T14:36:44.382743Z",
"structure_string": "H8 C8 S2 O2\n1.0\n5.383159 0.042803 0.121232\n0.913394 5.954392 1.130878\n-0.084793 0.027728 6.654701\nH C S O\n8 8 2 2\ndirect\n0.673711 0.373841 0.416573 H\n0.175530 0.874559 0.915975 H\n0.171283 0.111269 0.368972 H\n0.671609 0.611008 0.869545 H\n0.376025 0.932759 0.707288 H\n0.874929 0.432937 0.208520 H\n0.116025 0.836395 0.352028 H\n0.616241 0.336257 0.852250 H\n0.294867 0.596747 0.770257 C\n0.794389 0.096659 0.270444 C\n0.484795 0.448450 0.124392 C\n0.985390 0.948645 0.624323 C\n0.715104 0.345541 0.259692 C\n0.030583 0.996775 0.394132 C\n0.216112 0.845744 0.759135 C\n0.530753 0.496650 0.894307 C\n0.631264 0.943850 0.165666 S\n0.131517 0.444068 0.665527 S\n0.777214 0.993774 0.696747 O\n0.276341 0.493603 0.196348 O\n",
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{
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"structure_string": "Ba2 Er1 U1 O6\n1.0\n5.353060 -0.000000 3.090590\n1.784354 5.046913 3.090590\n0.000000 0.000000 6.181181\nBa Er U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 U\n0.753803 0.246197 0.246197 O\n0.246196 0.753803 0.753803 O\n0.246196 0.753803 0.246197 O\n0.753803 0.246197 0.753803 O\n0.246197 0.246197 0.753803 O\n0.753803 0.753803 0.246197 O\n",
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"density_atomic": 0.059882594634216996,
"volume": 166.99343208295096,
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"spacegroup": 225
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{
"id": "jvasp-107334",
"created_at": "2022-09-04T14:36:44.377284Z",
"updated_at": "2022-09-04T14:36:44.377304Z",
"structure_string": "Ho3 Mn3 Ga2 Si1\n1.0\n6.832079 0.000000 0.000000\n-3.416039 5.916754 0.000000\n-0.000000 -0.000000 4.136141\nHo Mn Ga Si\n3 3 2 1\ndirect\n0.003125 0.425315 0.500000 Ho\n0.574685 0.577809 0.500000 Ho\n0.422190 0.996874 0.500000 Ho\n0.010757 0.778983 -0.000000 Mn\n0.221017 0.231774 -0.000000 Mn\n0.768225 0.989242 -0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333333 -0.000000 Ga\n0.333333 0.666666 -0.000000 Si\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ga-Ho-Mn-Si",
"density": 8.214754809377556,
"density_atomic": 0.053828314547307715,
"volume": 167.198250134513,
"volume_molar": 11.187682190396957,
"formula_full": "Ho3 Mn3 Ga2 Si1",
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"formula_anonymous": "AB2C3D3",
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"spacegroup": 174
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{
"id": "jvasp-102876",
"created_at": "2022-09-04T14:36:36.513122Z",
"updated_at": "2022-09-04T14:36:36.513131Z",
"structure_string": "Rb2 Al1 Hg1 F6\n1.0\n5.374775 -0.000000 3.103127\n1.791592 5.067386 3.103127\n0.000000 0.000000 6.206256\nRb Al Hg F\n2 1 1 6\ndirect\n0.749999 0.750001 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.499999 0.500000 0.500001 Hg\n0.791116 0.208884 0.208884 F\n0.208883 0.208884 0.791117 F\n0.208883 0.791117 0.791118 F\n0.208883 0.791117 0.208884 F\n0.791116 0.208884 0.791118 F\n0.791115 0.791117 0.208885 F\n",
"nsites": 10,
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"elements": [
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"Hg",
"F"
],
"chemical_system": "Al-F-Hg-Rb",
"density": 5.034622777272227,
"density_atomic": 0.05915971029962467,
"volume": 169.03395823531346,
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"formula_full": "Rb2 Al1 Hg1 F6",
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{
"id": "jvasp-99719",
"created_at": "2022-09-04T14:36:20.600412Z",
"updated_at": "2022-09-04T14:36:20.600443Z",
"structure_string": "Rb2 Ag1 Mo1 Br6\n1.0\n6.607678 0.000000 3.814945\n2.202559 6.229779 3.814945\n-0.000000 -0.000000 7.629890\nRb Ag Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.758806 0.241195 0.241195 Br\n0.241195 0.241195 0.758806 Br\n0.241195 0.758806 0.758806 Br\n0.241195 0.758806 0.241195 Br\n0.758806 0.241195 0.758806 Br\n0.758806 0.758806 0.241195 Br\n",
"nsites": 10,
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"elements": [
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"Mo",
"Br"
],
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"density": 4.515985145085315,
"density_atomic": 0.031839058113840295,
"volume": 314.0796428162253,
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-99405",
"created_at": "2022-09-04T14:36:44.732306Z",
"updated_at": "2022-09-04T14:36:44.732325Z",
"structure_string": "La1 Mn2 Cd1 O6\n1.0\n4.699746 0.000335 2.681263\n1.557393 4.434202 2.681263\n0.000473 0.000335 5.410803\nLa Mn Cd O\n1 2 1 6\ndirect\n0.499999 0.500001 0.499999 La\n0.249515 0.249516 0.249515 Mn\n0.750484 0.750486 0.750483 Mn\n0.000000 0.000000 0.000000 Cd\n0.579083 0.420917 -0.000001 O\n-0.000001 0.579083 0.420917 O\n0.420916 0.000001 0.579082 O\n0.500000 0.942038 0.057961 O\n0.057961 0.500001 0.942037 O\n0.942038 0.057964 0.499999 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 6.733434710141175,
"density_atomic": 0.08869350571534594,
"volume": 112.7478265668529,
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"formula_full": "La1 Mn2 Cd1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 155
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{
"id": "jvasp-101945",
"created_at": "2022-09-04T14:36:43.150419Z",
"updated_at": "2022-09-04T14:36:43.150439Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.657038 -0.078462 -0.106265\n-1.124614 4.400027 -0.270047\n0.061925 -0.053981 7.531503\nCd H C O\n1 4 4 4\ndirect\n0.362299 0.764708 0.266674 Cd\n0.588179 0.975275 0.668755 H\n0.046379 0.997546 0.747351 H\n0.678120 0.531869 0.785988 H\n0.136319 0.554133 0.864587 H\n0.031151 0.245251 0.522165 C\n0.868290 0.137405 0.696759 C\n0.856203 0.392004 0.836585 C\n0.693337 0.284179 0.011181 C\n0.960856 0.050487 0.384873 O\n0.239739 0.515452 0.518679 O\n0.484662 0.014008 0.014669 O\n0.763711 0.478940 0.148476 O\n",
"nsites": 13,
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"elements": [
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"density_atomic": 0.10788754141350947,
"volume": 120.49584066591923,
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"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 2
},
{
"id": "jvasp-104666",
"created_at": "2022-09-04T14:36:43.547170Z",
"updated_at": "2022-09-04T14:36:43.547204Z",
"structure_string": "Zr2 H1 N2 Cl2\n1.0\n3.661701 -0.022887 8.464211\n1.733929 3.225224 8.464211\n-0.038562 -0.022887 9.222227\nZr H N Cl\n2 1 2 2\ndirect\n0.881448 0.881444 0.881447 Zr\n0.124236 0.124235 0.124235 Zr\n0.759430 0.759427 0.759430 H\n0.798069 0.798065 0.798069 N\n0.201202 0.201201 0.201202 N\n0.613240 0.613236 0.613239 Cl\n0.387482 0.387480 0.387482 Cl\n",
"nsites": 7,
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"elements": [
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"H",
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],
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"volume": 110.71231224349437,
"volume_molar": 9.524644688505635,
"formula_full": "Zr2 H1 N2 Cl2",
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{
"id": "jvasp-57195",
"created_at": "2022-09-04T14:36:36.454377Z",
"updated_at": "2022-09-04T14:36:36.454399Z",
"structure_string": "Ba2 Mn2 As2 O1\n1.0\n4.190207 0.001125 0.002342\n2.095251 6.046475 -0.060419\n2.089871 2.009145 6.331273\nBa Mn As O\n2 2 2 1\ndirect\n0.949312 0.808040 0.293618 Ba\n0.049986 0.194276 0.706386 Ba\n0.690626 0.696740 0.922296 Mn\n0.308671 0.305566 0.077713 Mn\n0.312628 0.641009 0.734016 As\n0.686664 0.361303 0.265994 As\n0.499646 0.001156 0.000006 O\n",
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"formula_full": "Ba2 Mn2 As2 O1",
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{
"id": "jvasp-100788",
"created_at": "2022-09-04T14:36:36.508628Z",
"updated_at": "2022-09-04T14:36:36.508649Z",
"structure_string": "V2 Cr2 Ge2 C2\n1.0\n2.985734 -0.000000 0.000000\n-1.492868 2.585722 0.000000\n0.000000 0.000000 12.053975\nV Cr Ge C\n2 2 2 2\ndirect\n0.666665 0.333333 0.910020 V\n0.333332 0.666666 0.089979 V\n0.333332 0.666666 0.416544 Cr\n0.666665 0.333333 0.583455 Cr\n0.333332 0.666666 0.742656 Ge\n0.666665 0.333333 0.257344 Ge\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
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{
"id": "jvasp-106450",
"created_at": "2022-09-04T14:36:44.996751Z",
"updated_at": "2022-09-04T14:36:44.996777Z",
"structure_string": "Rb2 Ag1 Au1 Br6\n1.0\n6.596221 -0.000000 3.808330\n2.198740 6.218977 3.808330\n-0.000000 -0.000000 7.616660\nRb Ag Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.751524 0.248476 0.248476 Br\n0.248476 0.248476 0.751524 Br\n0.248476 0.751524 0.751524 Br\n0.248476 0.751524 0.248476 Br\n0.751524 0.248476 0.751524 Br\n0.751523 0.751524 0.248476 Br\n",
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{
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"created_at": "2022-09-04T14:36:21.441852Z",
"updated_at": "2022-09-04T14:36:21.441862Z",
"structure_string": "Ba4 Cu2 Ge4 O14\n1.0\n5.468101 0.000000 0.000000\n0.000000 8.583966 0.000000\n0.000000 0.000000 8.583966\nBa Cu Ge O\n4 2 4 14\ndirect\n0.993592 0.334028 0.165973 Ba\n0.006407 0.834028 0.334028 Ba\n0.993592 0.665973 0.834028 Ba\n0.006407 0.165973 0.665973 Ba\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.476427 0.361016 0.861016 Ge\n0.476427 0.638985 0.138985 Ge\n0.523573 0.138985 0.361016 Ge\n0.523573 0.861016 0.638985 Ge\n0.795770 0.366624 0.866624 O\n0.204230 0.133377 0.366624 O\n0.669549 0.684792 0.581107 O\n0.795770 0.633377 0.133377 O\n0.204230 0.866624 0.633377 O\n0.669549 0.081107 0.184792 O\n0.330451 0.184792 0.918893 O\n0.330451 0.815209 0.081107 O\n0.669549 0.918893 0.815209 O\n0.330451 0.581107 0.315208 O\n0.330451 0.418893 0.684792 O\n0.669549 0.315208 0.418893 O\n0.654282 0.000000 0.500000 O\n0.345718 0.500000 0.000000 O\n",
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"formula_full": "Ba4 Cu2 Ge4 O14",
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}
]
}