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{
"id": "jvasp-96664",
"created_at": "2022-09-04T14:36:17.214914Z",
"updated_at": "2022-09-04T14:36:17.214940Z",
"structure_string": "Nb6 Fe16 Si7\n1.0\n6.885525 -0.000000 3.975359\n2.295175 6.491735 3.975359\n-0.000000 0.000000 7.950719\nNb Fe Si\n6 16 7\ndirect\n0.795565 0.795565 0.204435 Nb\n0.204435 0.795565 0.795566 Nb\n0.204435 0.795565 0.204435 Nb\n0.795566 0.204435 0.795565 Nb\n0.204435 0.204435 0.795565 Nb\n0.795566 0.204435 0.204435 Nb\n0.173525 0.173525 0.479424 Fe\n0.826475 0.826474 0.826476 Fe\n0.826475 0.826474 0.520576 Fe\n0.380009 0.380008 0.380009 Fe\n0.619992 0.619991 0.140027 Fe\n0.140026 0.619991 0.619992 Fe\n0.619992 0.140026 0.619991 Fe\n0.859974 0.380008 0.380009 Fe\n0.380008 0.859973 0.380009 Fe\n0.173525 0.479424 0.173525 Fe\n0.479424 0.173525 0.173525 Fe\n0.619992 0.619991 0.619992 Fe\n0.520576 0.826474 0.826476 Fe\n0.380009 0.380008 0.859974 Fe\n0.173525 0.173525 0.173525 Fe\n0.826475 0.520575 0.826475 Fe\n0.500000 0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
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"formula_full": "Nb6 Fe16 Si7",
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{
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"structure_string": "Fe2 F6\n1.0\n4.370090 -0.063411 3.125948\n1.572958 4.077684 3.125948\n-0.093879 -0.063411 5.372190\nFe F\n2 6\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.885248 0.250000 0.614752 F\n0.250000 0.614752 0.885248 F\n0.385248 0.114752 0.750000 F\n0.750000 0.385248 0.114752 F\n0.114752 0.749999 0.385248 F\n0.614753 0.885247 0.250000 F\n",
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"volume": 98.03713177899506,
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"formula_full": "Fe2 F6",
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{
"id": "jvasp-44129",
"created_at": "2022-09-04T14:38:18.350828Z",
"updated_at": "2022-09-04T14:38:18.350840Z",
"structure_string": "Li4 Mn4 F12\n1.0\n4.875181 4.433899 0.125863\n-4.875181 4.433899 -0.125863\n-0.453923 0.000000 5.657498\nLi Mn F\n4 4 12\ndirect\n0.334026 0.665974 0.910056 Li\n0.330188 0.330188 0.500000 Li\n0.669813 0.669812 0.500000 Li\n0.665975 0.334026 0.089944 Li\n0.233191 0.766810 0.337147 Mn\n0.187870 0.187870 0.000000 Mn\n0.812131 0.812131 0.000000 Mn\n0.766810 0.233190 0.662854 Mn\n0.921791 0.718146 0.338240 F\n0.281855 0.078209 0.338240 F\n0.474364 0.228045 0.848795 F\n0.771955 0.525637 0.848795 F\n0.228045 0.474363 0.151206 F\n0.379008 0.620992 0.606172 F\n0.078210 0.281854 0.661761 F\n0.718146 0.921791 0.661761 F\n0.620993 0.379008 0.393828 F\n0.140438 0.859562 0.946681 F\n0.525637 0.771955 0.151206 F\n0.859563 0.140438 0.053320 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.221567837432547,
"density_atomic": 0.08160192068877155,
"volume": 245.09227026995708,
"volume_molar": 7.379900753768224,
"formula_full": "Li4 Mn4 F12",
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"spacegroup": 12
},
{
"id": "jvasp-121090",
"created_at": "2022-09-04T14:38:52.845499Z",
"updated_at": "2022-09-04T14:38:52.845520Z",
"structure_string": "Nb1 H2 O1\n1.0\n-1.461462 4.286335 1.956255\n1.461462 -4.286335 1.956255\n1.461462 4.286335 -1.956255\nNb H O\n1 2 1\ndirect\n0.529280 0.029281 0.499999 Nb\n0.332977 0.486239 0.846738 H\n0.639500 0.486239 0.153261 H\n0.004816 0.504815 0.499999 O\n",
"nsites": 4,
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],
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"density": 3.757563802764953,
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"volume": 49.018395809164694,
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"formula_full": "Nb1 H2 O1",
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"formula_anonymous": "ABC2",
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"spacegroup": 44
},
{
"id": "jvasp-104661",
"created_at": "2022-09-04T14:37:00.233331Z",
"updated_at": "2022-09-04T14:37:00.233361Z",
"structure_string": "Sr2 Fe1 Ir1 O6\n1.0\n4.831772 -0.060676 2.838994\n1.594433 4.516614 2.737405\n0.057951 -0.051067 5.604607\nSr Fe Ir O\n2 1 1 6\ndirect\n0.750067 0.750023 0.749910 Sr\n0.249933 0.249975 0.250090 Sr\n0.500000 0.499999 0.500000 Fe\n0.000000 0.000000 0.000000 Ir\n0.752797 0.248022 0.750263 O\n0.247203 0.751976 0.249737 O\n0.213875 0.708420 0.787753 O\n0.786125 0.291577 0.212247 O\n0.708823 0.787285 0.290429 O\n0.291177 0.212713 0.709571 O\n",
"nsites": 10,
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"elements": [
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"volume": 122.54451472659643,
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"formula_full": "Sr2 Fe1 Ir1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 87
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{
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"created_at": "2022-09-04T14:38:31.140513Z",
"updated_at": "2022-09-04T14:38:31.140532Z",
"structure_string": "Nd2 Co18 Si8\n1.0\n6.768844 0.000000 -3.792903\n-2.125342 6.426521 -3.792903\n-0.014229 -0.019693 7.910925\nNd Co Si\n2 18 8\ndirect\n0.250000 0.250000 0.500001 Nd\n0.750000 0.750000 0.500001 Nd\n0.808694 0.051100 0.359795 Co\n0.200964 0.071196 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 -0.000000 0.000000 Co\n0.308694 0.808694 0.359795 Co\n0.551100 0.308695 0.359795 Co\n0.799035 0.928804 0.000000 Co\n0.428804 0.299035 0.000000 Co\n0.571196 0.700964 0.000000 Co\n0.299035 0.571196 0.000000 Co\n0.700964 0.428804 0.000000 Co\n0.071196 0.799035 0.000000 Co\n0.928803 0.200964 0.000000 Co\n0.051100 0.551100 0.359795 Co\n0.691305 0.191306 0.640206 Co\n0.948900 0.448900 0.640206 Co\n0.448900 0.691306 0.640206 Co\n0.191306 0.948900 0.640206 Co\n0.049597 0.209172 0.758770 Si\n0.209172 0.709172 0.758770 Si\n0.450402 0.950402 0.241231 Si\n0.290828 0.450402 0.241231 Si\n0.950402 0.790828 0.241231 Si\n0.709172 0.549598 0.758770 Si\n0.549597 0.049597 0.758770 Si\n0.790828 0.290828 0.241231 Si\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08160529305438281,
"volume": 343.1149984516377,
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"formula_full": "Nd2 Co18 Si8",
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"formula_anonymous": "AB4C9",
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"spacegroup": 140
},
{
"id": "jvasp-56902",
"created_at": "2022-09-04T14:36:49.710360Z",
"updated_at": "2022-09-04T14:36:49.710391Z",
"structure_string": "Ba1 Si6 N8\n1.0\n4.540896 -0.000000 1.791625\n1.900885 6.095403 1.832475\n0.003002 0.003757 6.642683\nBa Si N\n1 6 8\ndirect\n0.168171 0.000000 -0.000000 Ba\n0.812493 0.540720 0.137669 Si\n0.490882 0.459280 0.862330 Si\n0.490883 0.862330 0.459280 Si\n0.812492 0.137670 0.540719 Si\n0.018411 0.627914 0.627914 Si\n0.274239 0.372086 0.372086 Si\n0.984031 0.317514 0.317513 N\n0.500886 0.119118 0.478940 N\n0.098945 0.880882 0.521060 N\n0.709194 0.785546 0.214454 N\n0.500887 0.478940 0.119117 N\n0.098944 0.521060 0.880882 N\n0.709193 0.214454 0.785545 N\n0.619058 0.682486 0.682486 N\n",
"nsites": 15,
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],
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"density": 3.775273212534936,
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"volume": 183.8088555228484,
"volume_molar": 7.379485339287311,
"formula_full": "Ba1 Si6 N8",
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{
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"created_at": "2022-09-04T14:38:41.350171Z",
"updated_at": "2022-09-04T14:38:41.350189Z",
"structure_string": "Li1 H1 Pd1\n1.0\n3.920714 0.000000 0.000000\n-1.960357 3.395438 -0.000000\n-0.000000 -0.000000 2.761381\nLi H Pd\n1 1 1\ndirect\n0.333334 0.666667 0.000000 Li\n0.000000 0.000000 0.000000 H\n0.666666 0.333334 0.000000 Pd\n",
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"elements": [
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"volume": 36.760998615079394,
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{
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"created_at": "2022-09-04T14:37:29.860262Z",
"updated_at": "2022-09-04T14:37:29.860272Z",
"structure_string": "Ca1 Os1 O3\n1.0\n3.942119 -0.000000 -0.000000\n-0.000000 3.942119 -0.000000\n0.000000 -0.000000 3.942119\nCa Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 221
},
{
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"created_at": "2022-09-04T14:35:57.989493Z",
"updated_at": "2022-09-04T14:35:57.989508Z",
"structure_string": "Tc6 B2\n1.0\n2.913901 -0.000000 0.000000\n-1.456950 4.637582 -0.000000\n0.000000 -0.000000 7.253288\nTc B\n6 2\ndirect\n0.134108 0.268217 0.438169 Tc\n0.865891 0.731783 0.561831 Tc\n0.134108 0.268217 0.061831 Tc\n0.865891 0.731783 0.938169 Tc\n0.424574 0.849148 0.250000 Tc\n0.575425 0.150851 0.750000 Tc\n0.743512 0.487025 0.250000 B\n0.256487 0.512975 0.750000 B\n",
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{
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"updated_at": "2022-09-04T14:36:05.025847Z",
"structure_string": "Ni1 Te1 O4\n1.0\n4.727734 -0.149569 -0.091341\n7.783728 5.629349 -0.223278\n7.783728 4.000877 2.443313\nNi Te O\n1 1 4\ndirect\n0.500000 0.500001 0.499999 Ni\n0.500000 0.000000 0.500000 Te\n0.214716 0.000000 0.246771 O\n0.281408 0.500001 0.227959 O\n0.785283 0.000001 0.753228 O\n0.718592 0.500001 0.772040 O\n",
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{
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"structure_string": "Cu3 Si1\n1.0\n-1.832124 1.832124 3.649965\n1.832124 -1.832124 3.649965\n1.832124 1.832124 -3.649965\nCu Si\n3 1\ndirect\n0.749999 0.250000 0.499998 Cu\n0.250000 0.749999 0.499998 Cu\n0.500002 0.500002 0.000000 Cu\n0.000000 0.000000 0.000000 Si\n",
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}
]
}