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{
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{
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"structure_string": "Ca3 B3 P3 O15\n1.0\n3.322661 -5.755018 -0.000000\n3.322661 5.755018 0.000000\n-0.000000 -0.000000 6.756096\nCa B P O\n3 3 3 15\ndirect\n-0.000000 0.600738 0.166667 Ca\n0.600738 -0.000000 0.833334 Ca\n0.399262 0.399262 0.500000 Ca\n0.897221 0.897221 0.500000 B\n-0.000000 0.102778 0.166667 B\n0.102778 -0.000000 0.833334 B\n-0.000000 0.579843 0.666667 P\n0.579843 -0.000000 0.333333 P\n0.420157 0.420157 0.000000 P\n0.604404 0.468315 0.153877 O\n0.192598 0.351335 0.126086 O\n0.648665 0.841263 0.459419 O\n0.158737 0.807402 0.792753 O\n0.841263 0.648665 0.540582 O\n0.807402 0.158737 0.207247 O\n0.047636 -0.000000 0.333333 O\n0.136088 0.531685 0.512789 O\n0.395595 0.863912 0.179456 O\n0.468315 0.604404 0.846123 O\n0.531685 0.136088 0.487211 O\n0.952364 0.952364 0.000000 O\n-0.000000 0.047636 0.666667 O\n0.351335 0.192598 0.873915 O\n0.863912 0.395595 0.820545 O\n",
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{
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"structure_string": "Ca4 Ti4 Si4 O20\n1.0\n0.000000 6.601762 -0.018750\n8.769483 0.000000 0.000000\n0.000000 -2.873795 -6.473185\nCa Ti Si O\n4 4 4 20\ndirect\n0.249997 0.920295 0.749911 Ca\n0.249996 0.579705 0.249911 Ca\n0.750004 0.420295 0.750088 Ca\n0.750003 0.079705 0.250088 Ca\n0.250006 0.250043 0.499903 Ti\n0.749994 0.749956 0.500096 Ti\n0.250006 0.249956 0.999903 Ti\n0.749994 0.750043 0.000096 Ti\n0.750009 0.431130 0.250011 Si\n0.249991 0.931129 0.249988 Si\n0.750009 0.068870 0.750011 Si\n0.249991 0.568870 0.749988 Si\n0.065063 0.685471 0.587946 O\n0.434917 0.814525 0.412032 O\n0.565083 0.314525 0.087968 O\n0.250000 0.179229 0.749983 O\n0.750000 0.679229 0.750016 O\n0.750000 0.820771 0.250016 O\n0.250000 0.320771 0.249983 O\n0.934937 0.185472 0.912053 O\n0.065063 0.814528 0.087946 O\n0.147241 0.037726 0.382895 O\n0.352749 0.462286 0.617075 O\n0.647251 0.962286 0.882924 O\n0.647251 0.537714 0.382925 O\n0.352749 0.037714 0.117075 O\n0.434917 0.685474 0.912032 O\n0.852758 0.537726 0.117104 O\n0.852759 0.962274 0.617104 O\n0.147242 0.462274 0.882895 O\n0.934937 0.314528 0.412053 O\n0.565083 0.185475 0.587967 O\n",
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"updated_at": "2022-09-04T14:38:08.520650Z",
"structure_string": "Co2 P2 H2 O10\n1.0\n5.052927 -0.133840 0.068985\n-0.942746 4.984495 -0.001138\n-2.097516 -2.269238 6.118744\nCo P H O\n2 2 2 10\ndirect\n-0.000001 -0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.681621 0.324268 0.245136 P\n0.318378 0.675731 0.754864 P\n0.313344 -0.074985 0.302638 H\n0.686656 0.074985 0.697362 H\n0.898235 0.088375 0.745851 O\n0.672293 0.098706 0.362110 O\n0.249316 0.374338 0.587334 O\n0.375304 0.242837 0.072524 O\n0.909688 0.325045 0.136424 O\n0.090310 0.674954 0.863576 O\n0.624694 0.757162 0.927475 O\n0.750683 0.625661 0.412666 O\n0.327706 0.901293 0.637890 O\n0.101763 0.911624 0.254149 O\n",
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"created_at": "2022-09-04T14:38:31.431737Z",
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"structure_string": "Mg2 Ti2 Si2 O10\n1.0\n5.426538 -0.149801 -0.021864\n-1.503961 4.905376 0.050567\n-1.810474 -2.078394 6.465508\nMg Ti Si O\n2 2 2 10\ndirect\n0.275543 0.153269 0.707732 Mg\n0.691585 0.852217 0.215920 Mg\n0.994697 0.512506 0.502148 Ti\n0.005262 0.492056 0.005718 Ti\n0.675684 0.807663 0.772867 Si\n0.332514 0.193540 0.255626 Si\n0.633659 0.519518 0.854211 O\n0.879224 0.807545 0.632694 O\n0.358619 0.474403 0.170012 O\n0.146819 0.204149 0.410829 O\n0.630385 0.191550 0.387168 O\n0.217985 0.898981 0.059278 O\n0.382374 0.810735 0.635713 O\n0.791786 0.079961 0.988106 O\n0.928338 0.614188 0.264874 O\n0.054194 0.389717 0.759070 O\n",
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"created_at": "2022-09-04T14:37:34.115931Z",
"updated_at": "2022-09-04T14:37:34.115973Z",
"structure_string": "Ca2 Ta2 Al2 O10\n1.0\n5.455377 0.006063 -1.377767\n-1.995926 5.077150 -1.377767\n-0.005526 -0.008119 7.408524\nCa Ta Al O\n2 2 2 10\ndirect\n0.332820 0.667178 0.749999 Ca\n0.667178 0.332821 0.249999 Ca\n0.000000 0.000000 0.000000 Ta\n-0.000000 -0.000000 0.500000 Ta\n0.683440 0.316559 0.749999 Al\n0.316559 0.683440 0.249999 Al\n0.075383 0.924616 0.749999 O\n0.924616 0.075384 0.249999 O\n0.097831 0.691102 0.386391 O\n0.308897 0.902168 0.113608 O\n0.902168 0.308897 0.613607 O\n0.691101 0.097831 0.886391 O\n0.367876 0.251525 0.585034 O\n0.748473 0.632123 0.914964 O\n0.632122 0.748474 0.414965 O\n0.251525 0.367877 0.085034 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"Al",
"O"
],
"chemical_system": "Al-Ca-O-Ta",
"density": 5.309464411301051,
"density_atomic": 0.07798514957228718,
"volume": 205.1672669444461,
"volume_molar": 7.7221635055246844,
"formula_full": "Ca2 Ta2 Al2 O10",
"formula_reduced": "CaTaAlO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.50223499,
"spacegroup": 15
}
]
}