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{
"id": "jvasp-96089",
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{
"id": "jvasp-42787",
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"updated_at": "2022-09-04T14:36:09.965507Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n7.744291 0.000000 0.000000\n-0.000000 7.744291 -0.000000\n0.000000 -0.000000 4.979861\nLi Mn P O\n4 2 4 14\ndirect\n0.221161 0.278839 0.548719 Li\n0.278839 0.778839 0.451281 Li\n0.721160 0.221161 0.451281 Li\n0.778839 0.721160 0.548719 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.141538 0.641538 0.886305 P\n0.358462 0.141538 0.113695 P\n0.641538 0.858461 0.113695 P\n0.858461 0.358462 0.886305 P\n0.807452 0.920496 0.256285 O\n0.692548 0.420496 0.743715 O\n0.655198 0.844802 0.813584 O\n0.579503 0.692548 0.256285 O\n0.500000 0.000000 0.203342 O\n0.420496 0.307452 0.256285 O\n0.079504 0.807452 0.743715 O\n0.307452 0.579503 0.743715 O\n0.192548 0.079504 0.256285 O\n0.155198 0.655198 0.186416 O\n0.844802 0.344802 0.186416 O\n0.000000 0.500000 0.796658 O\n0.344802 0.155198 0.813584 O\n0.920496 0.192548 0.743715 O\n",
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"created_at": "2022-09-04T14:37:30.082609Z",
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"structure_string": "Ba2 Be4 Si4 O14\n1.0\n4.704848 0.000000 0.000000\n0.000000 4.954302 0.000000\n0.000000 0.000000 11.728969\nBa Be Si O\n2 4 4 14\ndirect\n0.007442 0.202058 0.000000 Ba\n0.507442 0.797942 0.500000 Ba\n0.518036 0.168594 0.250752 Be\n0.018036 0.831406 0.249248 Be\n0.518036 0.168594 0.749248 Be\n0.018036 0.831406 0.750752 Be\n0.031011 0.325808 0.371405 Si\n0.531011 0.674192 0.128595 Si\n0.531011 0.674192 0.871405 Si\n0.031011 0.325808 0.628595 Si\n0.868898 0.134326 0.724074 O\n0.368898 0.865674 0.775927 O\n0.961683 0.646575 0.361330 O\n0.461683 0.353424 0.138670 O\n0.461683 0.353424 0.861330 O\n0.961683 0.646575 0.638670 O\n0.919563 0.222694 0.500000 O\n0.372073 0.271664 0.366912 O\n0.872073 0.728336 0.866912 O\n0.372073 0.271664 0.633088 O\n0.868898 0.134326 0.275927 O\n0.419562 0.777306 0.000000 O\n0.872073 0.728336 0.133088 O\n0.368898 0.865674 0.224074 O\n",
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{
"id": "jvasp-57520",
"created_at": "2022-09-04T14:37:29.745297Z",
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"structure_string": "Ca4 Al4 Si2 O14\n1.0\n7.666501 0.000000 0.000000\n0.000000 7.666501 -0.000000\n0.000000 0.000000 5.145971\nCa Al Si O\n4 4 2 14\ndirect\n0.844620 0.344620 0.485057 Ca\n0.155380 0.655380 0.485057 Ca\n0.655380 0.844620 0.514943 Ca\n0.344620 0.155380 0.514943 Ca\n0.644550 0.144551 0.026440 Al\n0.355449 0.855449 0.026440 Al\n0.855449 0.644550 0.973560 Al\n0.144551 0.355449 0.973560 Al\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.854823 0.645177 0.309887 O\n0.093757 0.150842 0.820049 O\n0.150842 0.906243 0.179951 O\n0.000000 0.500000 0.821192 O\n0.500000 0.000000 0.178808 O\n0.849158 0.093757 0.179951 O\n0.406243 0.650842 0.179951 O\n0.145177 0.354823 0.309887 O\n0.349158 0.406243 0.820049 O\n0.354823 0.854823 0.690113 O\n0.906243 0.849158 0.820049 O\n0.645177 0.145177 0.690113 O\n0.650842 0.593757 0.820049 O\n0.593757 0.349158 0.179951 O\n",
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"created_at": "2022-09-04T14:38:18.548430Z",
"updated_at": "2022-09-04T14:38:18.548450Z",
"structure_string": "Ca2 Al4 B4 O14\n1.0\n4.789528 -0.005649 15.138763\n2.332962 4.182929 15.138763\n-0.009633 -0.005649 15.878337\nCa Al B O\n2 4 4 14\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.286102 0.286102 0.286101 Al\n0.786102 0.786102 0.786101 Al\n0.713899 0.713898 0.713898 Al\n0.213898 0.213898 0.213898 Al\n0.634470 0.634469 0.634469 B\n0.865531 0.865531 0.865530 B\n0.365531 0.365531 0.365530 B\n0.134469 0.134469 0.134469 B\n0.250000 0.250000 0.250000 O\n0.436475 0.097746 0.872059 O\n0.902254 0.127941 0.563525 O\n0.597747 0.936474 0.372059 O\n0.063526 0.627941 0.402253 O\n0.936475 0.372059 0.597746 O\n0.372060 0.597746 0.936474 O\n0.127941 0.563526 0.902253 O\n0.563526 0.902254 0.127940 O\n0.627941 0.402253 0.063525 O\n0.402254 0.063525 0.627940 O\n0.872060 0.436474 0.097746 O\n0.097746 0.872059 0.436474 O\n0.750001 0.750000 0.749999 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Ca-O",
"density": 2.369088647152095,
"density_atomic": 0.07520190990908526,
"volume": 319.1408307184565,
"volume_molar": 8.00796252020782,
"formula_full": "Ca2 Al4 B4 O14",
"formula_reduced": "CaAl2B2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.669811307222222,
"spacegroup": 167
},
{
"id": "jvasp-26788",
"created_at": "2022-09-04T14:38:30.447805Z",
"updated_at": "2022-09-04T14:38:30.447836Z",
"structure_string": "Sr2 Ga4 B4 O14\n1.0\n5.730987 0.000000 0.000000\n0.000000 6.860283 -2.356851\n0.000000 -0.003502 7.253841\nSr Ga B O\n2 4 4 14\ndirect\n0.250000 0.816383 0.816383 Sr\n0.750000 0.183617 0.183617 Sr\n0.750000 0.123420 0.705510 Ga\n0.250000 0.294490 0.876580 Ga\n0.750000 0.705510 0.123420 Ga\n0.250000 0.876580 0.294490 Ga\n0.250000 0.296054 0.513952 B\n0.250000 0.513952 0.296054 B\n0.750000 0.486048 0.703946 B\n0.750000 0.703946 0.486048 B\n0.500000 0.128424 0.871576 O\n0.750000 0.494857 0.893761 O\n0.750000 0.563645 0.304404 O\n0.250000 0.695596 0.436354 O\n0.750000 0.893761 0.494857 O\n0.250000 0.106239 0.505143 O\n0.000000 0.128424 0.871576 O\n0.000000 0.871576 0.128423 O\n0.750000 0.661213 0.661213 O\n0.750000 0.304404 0.563645 O\n0.500000 0.871576 0.128423 O\n0.250000 0.338787 0.338787 O\n0.250000 0.505143 0.106239 O\n0.250000 0.436355 0.695596 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Ga",
"B",
"O"
],
"chemical_system": "B-Ga-O-Sr",
"density": 4.200860697971544,
"density_atomic": 0.08416737689381888,
"volume": 285.1461086909853,
"volume_molar": 7.154958348764054,
"formula_full": "Sr2 Ga4 B4 O14",
"formula_reduced": "SrGa2B2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.268559218888889,
"spacegroup": 63
}
]
}