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{
"id": "jvasp-112995",
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{
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{
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"updated_at": "2022-09-04T14:36:22.384187Z",
"structure_string": "K4 Cd2 P4 O14\n1.0\n5.447859 0.000008 1.228236\n2.617816 4.883496 1.084747\n0.016454 -0.024533 12.621409\nK Cd P O\n4 2 4 14\ndirect\n0.945748 0.870376 0.829047 K\n0.054251 0.129626 0.170953 K\n0.645174 0.629622 0.670953 K\n0.354826 0.370380 0.329047 K\n0.500000 0.500001 0.000000 Cd\n-0.000001 0.000000 0.500000 Cd\n0.687441 0.683151 0.370428 P\n0.258980 0.183148 0.870428 P\n0.741019 0.816854 0.129572 P\n0.312558 0.316851 0.629573 P\n0.416172 0.345591 0.863822 O\n0.788319 0.773626 0.449099 O\n0.374412 0.845598 0.363821 O\n0.202605 0.627684 0.622483 O\n0.211680 0.226376 0.550902 O\n0.797395 0.372318 0.377518 O\n0.547227 0.127686 0.122483 O\n0.583827 0.654411 0.136178 O\n0.452772 0.872316 0.877518 O\n0.845059 0.749999 0.250002 O\n0.988964 0.273627 0.949098 O\n0.154940 0.250003 0.749999 O\n0.011035 0.726375 0.050903 O\n0.625587 0.154404 0.636180 O\n",
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{
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{
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"structure_string": "K4 S4 N2 O14\n1.0\n6.663855 -0.529896 2.723624\n1.058785 6.910754 0.982058\n-0.087427 -0.004711 7.496012\nK S N O\n4 4 2 14\ndirect\n0.147243 0.298484 0.341379 K\n0.282686 0.802951 0.924051 K\n0.852758 0.701515 0.658620 K\n0.717315 0.197048 0.075948 K\n0.255892 0.354646 0.830670 S\n0.308894 0.818527 0.373788 S\n0.691108 0.181472 0.626212 S\n0.744109 0.645353 0.169329 S\n0.472871 0.335549 0.607254 N\n0.527131 0.664450 0.392745 N\n0.555207 0.643848 0.551203 O\n0.350978 0.391886 0.961848 O\n0.138922 0.516888 0.775009 O\n0.189537 0.691260 0.330714 O\n0.839518 0.824629 0.122956 O\n0.217714 0.892773 0.560266 O\n0.782288 0.107226 0.439734 O\n0.861080 0.483111 0.224990 O\n0.649023 0.608113 0.038151 O\n0.395631 0.962796 0.214764 O\n0.604370 0.037204 0.785235 O\n0.160483 0.175370 0.877043 O\n0.444794 0.356151 0.448796 O\n0.810464 0.308739 0.669285 O\n",
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{
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"structure_string": "Ca4 Ga2 Si4 O14\n1.0\n7.955608 -0.000000 0.000000\n0.000000 7.955608 0.000000\n-0.000000 -0.000000 5.056431\nCa Ga Si O\n4 2 4 14\ndirect\n0.168284 0.331716 0.499007 Ca\n0.831716 0.668284 0.499007 Ca\n0.668284 0.168284 0.500993 Ca\n0.331716 0.831716 0.500993 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.639901 0.860099 0.932512 Si\n0.360099 0.139901 0.932512 Si\n0.139901 0.639901 0.067488 Si\n0.860099 0.360099 0.067488 Si\n0.358121 0.141879 0.250849 O\n0.641879 0.858121 0.250849 O\n0.500000 0.000000 0.814992 O\n-0.000000 0.500000 0.185008 O\n0.687993 0.418547 0.228111 O\n0.312007 0.581454 0.228111 O\n0.918547 0.187993 0.228111 O\n0.812008 0.918547 0.771889 O\n0.418547 0.312007 0.771889 O\n0.187993 0.081454 0.771889 O\n0.141879 0.641879 0.749151 O\n0.081454 0.812008 0.228111 O\n0.581454 0.687993 0.771889 O\n0.858121 0.358121 0.749151 O\n",
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"structure_string": "K8 Zr4 Si8 O28\n1.0\n0.000000 9.629530 0.066493\n5.616510 0.000000 0.000000\n0.000000 -6.522249 -12.640156\nK Zr Si O\n8 4 8 28\ndirect\n0.039045 0.754378 0.428519 K\n0.525656 0.245890 0.407068 K\n0.960955 0.254378 0.071481 K\n0.039045 0.745622 0.928519 K\n0.960956 0.245622 0.571481 K\n0.474344 0.754110 0.592932 K\n0.474344 0.745890 0.092932 K\n0.525656 0.254110 0.907068 K\n0.766430 0.241265 0.773502 Zr\n0.233570 0.741265 0.726499 Zr\n0.233570 0.758735 0.226499 Zr\n0.766430 0.258735 0.273502 Zr\n0.333350 0.250061 0.113879 Si\n0.333350 0.249939 0.613879 Si\n0.666650 0.749939 0.886122 Si\n0.666650 0.750062 0.386122 Si\n0.180219 0.233811 0.870763 Si\n0.819782 0.766189 0.129237 Si\n0.819782 0.733811 0.629238 Si\n0.180219 0.266189 0.370763 Si\n0.324513 0.216822 0.494100 O\n0.478383 0.754049 0.305695 O\n0.215652 0.970666 0.836840 O\n0.206078 0.056379 0.301322 O\n0.784348 0.470666 0.663161 O\n0.987245 0.750360 0.127282 O\n0.987245 0.749640 0.627282 O\n0.675488 0.716822 0.005900 O\n0.784348 0.029334 0.163161 O\n0.215652 0.529334 0.336840 O\n0.793922 0.556379 0.198679 O\n0.521617 0.245951 0.694306 O\n0.521617 0.254049 0.194306 O\n0.012755 0.249640 0.872719 O\n0.757141 0.978649 0.368992 O\n0.248574 0.501782 0.613867 O\n0.324513 0.283178 0.994101 O\n0.478383 0.745951 0.805695 O\n0.012755 0.250360 0.372719 O\n0.242859 0.021351 0.631009 O\n0.751426 0.498218 0.386133 O\n0.757141 0.521351 0.868992 O\n0.248574 0.998218 0.113867 O\n0.242859 0.478649 0.131009 O\n0.751426 0.001782 0.886133 O\n0.675488 0.783178 0.505900 O\n0.793923 0.943621 0.698679 O\n0.206078 0.443621 0.801322 O\n",
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"volume_molar": 8.546407008695631,
"formula_full": "K8 Zr4 Si8 O28",
"formula_reduced": "K2ZrSi2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 14
},
{
"id": "jvasp-9466",
"created_at": "2022-09-04T14:38:13.796451Z",
"updated_at": "2022-09-04T14:38:13.796474Z",
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"elements": [
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],
"chemical_system": "Ba-Ni-O-Tl",
"density": 6.683999326059475,
"density_atomic": 0.06818326497353142,
"volume": 175.99626542757042,
"volume_molar": 8.832285696992924,
"formula_full": "Ba2 Tl1 Ni2 O7",
"formula_reduced": "Ba2TlNi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.6960219866666668,
"spacegroup": 123
}
]
}