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{
"id": "jvasp-116137",
"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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"volume": 36.760998615079394,
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{
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"created_at": "2022-09-04T14:36:49.710360Z",
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"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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"volume": 183.8088555228484,
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"formula_full": "Ba1 Si6 N8",
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{
"id": "jvasp-22887",
"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": 7.617362198185532,
"density_atomic": 0.08160529305438281,
"volume": 343.1149984516377,
"volume_molar": 7.3795957769390865,
"formula_full": "Nd2 Co18 Si8",
"formula_reduced": "NdCo9Si4",
"formula_anonymous": "AB4C9",
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"spacegroup": 140
},
{
"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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"Ir",
"O"
],
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"density": 7.036751358041168,
"density_atomic": 0.08160299971247632,
"volume": 122.54451472659643,
"volume_molar": 7.379803170494566,
"formula_full": "Sr2 Fe1 Ir1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 87
},
{
"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-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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"F"
],
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"density": 3.221567837432547,
"density_atomic": 0.08160192068877155,
"volume": 245.09227026995708,
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"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-90639",
"created_at": "2022-09-04T14:35:49.754007Z",
"updated_at": "2022-09-04T14:35:49.754030Z",
"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",
"nsites": 8,
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"density": 3.8225430084293524,
"density_atomic": 0.08160173451457542,
"volume": 98.03713177899506,
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"formula_full": "Fe2 F6",
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"formula_anonymous": "AB3",
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"spacegroup": 167
},
{
"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",
"nsites": 29,
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],
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"density": 7.698130002263681,
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"volume": 355.38921748882046,
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{
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"created_at": "2022-09-04T14:37:06.404547Z",
"updated_at": "2022-09-04T14:37:06.404573Z",
"structure_string": "V1 Zn1 F6\n1.0\n4.485606 0.078944 2.970297\n1.636227 4.177278 2.970298\n0.113547 0.078943 5.378702\nV Zn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 V\n0.500001 0.499999 0.500000 Zn\n0.371994 0.102312 0.764508 F\n0.102314 0.764509 0.371993 F\n0.235493 0.628007 0.897686 F\n0.897688 0.235490 0.628007 F\n0.628009 0.897686 0.235491 F\n0.764510 0.371992 0.102314 F\n",
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],
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},
{
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"created_at": "2022-09-04T14:38:26.115511Z",
"updated_at": "2022-09-04T14:38:26.115540Z",
"structure_string": "Nd4 C4 O16\n1.0\n4.971678 0.000000 0.000000\n0.000000 7.420506 0.000000\n-0.000000 0.000000 7.972397\nNd C O\n4 4 16\ndirect\n0.250000 0.353654 0.326249 Nd\n0.250000 0.853654 0.173751 Nd\n0.750000 0.646347 0.673752 Nd\n0.750000 0.146347 0.826249 Nd\n0.250000 0.309300 0.692240 C\n0.250000 0.809300 0.807760 C\n0.750000 0.690701 0.307760 C\n0.750000 0.190701 0.192240 C\n0.475985 0.857650 0.876362 O\n0.024016 0.357650 0.623639 O\n0.024016 0.857650 0.876362 O\n0.475985 0.357650 0.623639 O\n0.524016 0.142351 0.123639 O\n0.975985 0.642351 0.376361 O\n0.250000 0.203764 0.818898 O\n0.750000 0.461024 0.919540 O\n0.750000 0.796237 0.181102 O\n0.750000 0.296236 0.318898 O\n0.524016 0.642351 0.376361 O\n0.750000 0.961024 0.580460 O\n0.250000 0.538977 0.080460 O\n0.250000 0.038977 0.419540 O\n0.250000 0.703764 0.681102 O\n0.975985 0.142351 0.123639 O\n",
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},
{
"id": "jvasp-107567",
"created_at": "2022-09-04T14:36:54.441380Z",
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"structure_string": "Cr1 Re5 B2\n1.0\n4.895239 -0.002824 0.000000\n-4.029601 2.779513 0.000000\n0.000000 -0.000000 7.211514\nCr Re B\n1 5 2\ndirect\n0.574253 0.425748 -0.000000 Cr\n0.868531 0.131471 0.182432 Re\n0.136096 0.863903 0.303797 Re\n0.868531 0.131471 0.817567 Re\n0.136096 0.863903 0.696202 Re\n0.428192 0.571808 0.500000 Re\n0.244179 0.755820 -0.000000 B\n0.744126 0.255876 0.500000 B\n",
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],
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"formula_full": "Cr1 Re5 B2",
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},
{
"id": "jvasp-34900",
"created_at": "2022-09-04T14:38:27.719576Z",
"updated_at": "2022-09-04T14:38:27.719597Z",
"structure_string": "Nb8 O10\n1.0\n6.728818 0.000000 0.000000\n0.000000 6.728818 0.000000\n0.000000 0.000000 4.872195\nNb O\n8 10\ndirect\n0.796040 0.500000 0.796417 Nb\n0.000000 0.703961 0.296418 Nb\n0.296040 0.000000 0.703581 Nb\n0.000000 0.296040 0.296418 Nb\n0.703961 0.000000 0.703581 Nb\n0.500000 0.203960 0.203582 Nb\n0.203960 0.500000 0.796417 Nb\n0.500000 0.796040 0.203582 Nb\n0.286813 0.713188 0.500000 O\n0.713188 0.286813 0.500000 O\n0.213187 0.213187 0.000000 O\n0.286813 0.286813 0.500000 O\n0.786813 0.786813 0.000000 O\n0.500000 0.500000 0.000000 O\n0.786813 0.213187 0.000000 O\n0.713188 0.713188 0.500000 O\n0.213187 0.786813 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Nb8 O10",
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}
]
}