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{
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"created_at": "2022-09-04T14:38:32.165624Z",
"updated_at": "2022-09-04T14:38:32.165645Z",
"structure_string": "Pr4 Sb4 O16\n1.0\n0.000000 7.770668 -0.016392\n5.599226 0.000000 0.000000\n0.000000 -1.402927 -7.609537\nPr Sb O\n4 4 16\ndirect\n0.099619 0.272580 0.848757 Pr\n0.400381 0.772580 0.151244 Pr\n0.900381 0.727421 0.151243 Pr\n0.599619 0.227421 0.848757 Pr\n0.301875 0.768651 0.663571 Sb\n0.198125 0.268651 0.336430 Sb\n0.698125 0.231349 0.336429 Sb\n0.801875 0.731350 0.663571 Sb\n0.701884 0.409115 0.562067 O\n0.798116 0.909115 0.437933 O\n0.369937 0.505316 0.829386 O\n0.130063 0.005316 0.170615 O\n0.630063 0.494685 0.170615 O\n0.869937 0.994685 0.829385 O\n0.555389 0.860005 0.667113 O\n0.827221 0.522392 0.880002 O\n0.444611 0.139995 0.332887 O\n0.055389 0.639995 0.667113 O\n0.201884 0.090886 0.562067 O\n0.672779 0.022392 0.119998 O\n0.172779 0.477608 0.119998 O\n0.327221 0.977609 0.880002 O\n0.944611 0.360005 0.332887 O\n0.298116 0.590886 0.437933 O\n",
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{
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"created_at": "2022-09-04T14:38:41.254877Z",
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"structure_string": "Rb4 La4 F16\n1.0\n3.856945 -0.000000 0.000000\n0.000000 6.488522 0.000000\n-0.000000 -0.000000 16.069729\nRb La F\n4 4 16\ndirect\n0.750001 0.274727 0.799717 Rb\n0.750001 0.774727 0.700283 Rb\n0.250000 0.725273 0.200283 Rb\n0.250000 0.225273 0.299717 Rb\n0.250000 0.252039 0.558833 La\n0.250000 0.752039 0.941167 La\n0.750001 0.747960 0.441167 La\n0.750001 0.247961 0.058833 La\n0.250000 0.594235 0.809997 F\n0.250000 0.094235 0.690003 F\n0.250000 0.108171 0.131106 F\n0.250000 0.608171 0.368894 F\n0.750001 0.891829 0.868894 F\n0.750001 0.391829 0.631106 F\n0.250000 0.499347 0.056593 F\n0.750001 0.364506 0.461073 F\n0.750001 0.500653 0.943407 F\n0.750001 0.000653 0.556593 F\n0.750001 0.905765 0.309997 F\n0.750001 0.864506 0.038927 F\n0.250000 0.635493 0.538927 F\n0.250000 0.135494 0.961073 F\n0.250000 -0.000653 0.443407 F\n0.750001 0.405765 0.190003 F\n",
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{
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"structure_string": "Dy16 Mg4 Ni4\n1.0\n8.249445 -0.000000 4.762819\n2.749815 7.777651 4.762819\n-0.000000 -0.000000 9.525638\nDy Mg Ni\n16 4 4\ndirect\n0.346046 0.346046 0.346047 Dy\n0.934304 0.934305 0.565695 Dy\n0.565694 0.565694 0.934306 Dy\n0.934305 0.565694 0.934306 Dy\n0.565694 0.934305 0.565695 Dy\n0.934305 0.565694 0.565695 Dy\n0.812522 0.812523 0.187478 Dy\n0.187477 0.187477 0.812523 Dy\n0.565694 0.934305 0.934306 Dy\n0.187476 0.812523 0.187477 Dy\n0.187476 0.812523 0.812524 Dy\n0.812523 0.187477 0.187477 Dy\n0.961859 0.346046 0.346047 Dy\n0.346046 0.961859 0.346047 Dy\n0.346046 0.346046 0.961860 Dy\n0.812523 0.187477 0.812524 Dy\n0.579621 0.579622 0.579623 Mg\n0.579621 0.579622 0.261135 Mg\n0.579622 0.261135 0.579622 Mg\n0.261134 0.579622 0.579623 Mg\n0.142003 0.573992 0.142003 Ni\n0.142003 0.142003 0.142003 Ni\n0.142003 0.142003 0.573992 Ni\n0.573991 0.142003 0.142003 Ni\n",
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{
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"created_at": "2022-09-04T14:38:43.312168Z",
"updated_at": "2022-09-04T14:38:43.312197Z",
"structure_string": "Sr4 Fe2 Cu2 Pb4 O12\n1.0\n5.332507 -0.000000 0.000000\n0.000000 5.413865 0.000000\n-0.000000 -0.000000 12.595249\nSr Fe Cu Pb O\n4 2 2 4 12\ndirect\n0.000000 -0.000363 0.645676 Sr\n-0.000000 0.000363 0.354324 Sr\n0.500000 0.500362 0.645676 Sr\n0.500000 0.499637 0.354324 Sr\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.994414 0.855470 Pb\n0.500000 0.005585 0.144530 Pb\n-0.000000 0.505585 0.855470 Pb\n-0.000000 0.494414 0.144530 Pb\n0.500000 0.555347 0.854066 O\n0.250000 0.250000 0.498876 O\n0.250000 0.749999 0.501124 O\n0.750000 0.250000 0.498876 O\n0.750000 0.749999 0.501124 O\n-0.000000 0.493235 0.680998 O\n-0.000000 0.506764 0.319003 O\n0.500000 0.006764 0.680998 O\n0.500000 0.993235 0.319003 O\n-0.000000 0.944651 0.854066 O\n-0.000000 0.055348 0.145934 O\n0.500000 0.444652 0.145934 O\n",
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{
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"created_at": "2022-09-04T14:38:31.781659Z",
"updated_at": "2022-09-04T14:38:31.781695Z",
"structure_string": "K8 Pb4 O12\n1.0\n3.038610 -5.263027 -0.000000\n3.038610 5.263027 -0.000000\n-0.000000 0.000000 12.431076\nK Pb O\n8 4 12\ndirect\n-0.000000 0.311173 0.750000 K\n0.311173 -0.000000 0.750000 K\n-0.000000 0.688828 0.250000 K\n0.688828 0.688828 0.750000 K\n0.000000 0.000000 0.000000 K\n0.688828 -0.000000 0.250000 K\n0.000000 0.000000 0.500000 K\n0.311173 0.311173 0.250000 K\n0.666667 0.333333 0.000000 Pb\n0.333333 0.666667 0.000000 Pb\n0.666667 0.333333 0.500000 Pb\n0.333333 0.666667 0.500000 Pb\n0.383600 -0.000000 0.398389 O\n-0.000000 0.383600 0.101612 O\n0.616400 0.616400 0.101612 O\n0.616400 -0.000000 0.898389 O\n-0.000000 0.616400 0.601612 O\n0.383600 0.383600 0.601612 O\n0.383600 0.383600 0.898389 O\n0.616400 0.616400 0.398389 O\n-0.000000 0.616400 0.898389 O\n-0.000000 0.383600 0.398389 O\n0.616400 -0.000000 0.601612 O\n0.383600 -0.000000 0.101612 O\n",
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"structure_string": "Li4 Cr2 As2 C2 O14\n1.0\n0.000000 5.034169 -0.002836\n6.508050 0.000000 0.000000\n0.000000 -0.519804 -8.459558\nLi Cr As C O\n4 2 2 2 14\ndirect\n0.781496 0.491817 0.215933 Li\n0.781496 0.008183 0.215933 Li\n0.218505 0.508183 0.784068 Li\n0.218505 0.991817 0.784068 Li\n0.207051 0.250000 0.330956 Cr\n0.792950 0.750000 0.669045 Cr\n0.282153 0.750000 0.417132 As\n0.717848 0.250000 0.582868 As\n0.279105 0.250000 0.048350 C\n0.720896 0.750000 0.951650 C\n0.524605 0.750000 0.841042 O\n0.829127 0.046100 0.694501 O\n0.829127 0.453900 0.694501 O\n0.161663 0.750000 0.603710 O\n0.375185 0.250000 0.549756 O\n0.624816 0.750000 0.450244 O\n0.043197 0.250000 0.106824 O\n0.170874 0.546100 0.305500 O\n0.170874 0.953900 0.305500 O\n0.475396 0.250000 0.158958 O\n0.956804 0.750000 0.893176 O\n0.686206 0.750000 0.097663 O\n0.838338 0.250000 0.396290 O\n0.313795 0.250000 0.902338 O\n",
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"formula_reduced": "TiAl(WO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.912155761111111,
"spacegroup": 13
},
{
"id": "jvasp-116688",
"created_at": "2022-09-04T14:38:33.027557Z",
"updated_at": "2022-09-04T14:38:33.027594Z",
"structure_string": "La6 Ga2 Cu2 Se14\n1.0\n10.698348 0.000000 0.000000\n-5.349175 9.265041 0.000000\n0.000000 -0.000000 6.204147\nLa Ga Cu Se\n6 2 2 14\ndirect\n0.139869 0.774758 0.082620 La\n0.225242 0.365111 0.082620 La\n0.634889 0.860131 0.082620 La\n0.860131 0.225242 0.582620 La\n0.774758 0.634889 0.582620 La\n0.365111 0.139869 0.582620 La\n0.333333 0.666667 0.495281 Ga\n0.666667 0.333333 0.995282 Ga\n0.000000 0.000000 0.108053 Cu\n0.000000 0.000000 0.608054 Cu\n0.572802 0.090109 0.848563 Se\n0.482692 0.572802 0.348563 Se\n0.090108 0.517308 0.348563 Se\n0.427198 0.909891 0.348563 Se\n0.666667 0.333333 0.380966 Se\n0.333333 0.666667 0.880966 Se\n0.901832 0.157013 0.096470 Se\n0.098168 0.842987 0.596471 Se\n0.744818 0.901832 0.596471 Se\n0.842987 0.744819 0.096470 Se\n0.909891 0.482692 0.848563 Se\n0.255181 0.098168 0.096470 Se\n0.157013 0.255181 0.596471 Se\n0.517308 0.427198 0.848563 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Ga",
"Cu",
"Se"
],
"chemical_system": "Cu-Ga-La-Se",
"density": 5.955146541131038,
"density_atomic": 0.03902699350628375,
"volume": 614.9589769484999,
"volume_molar": 15.430706336706091,
"formula_full": "La6 Ga2 Cu2 Se14",
"formula_reduced": "La3GaCuSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.3506817784722218,
"spacegroup": 173
}
]
}