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{
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{
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{
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"structure_string": "Rb12 Sb20 O56\n1.0\n7.320145 0.000000 0.000000\n0.000000 7.495261 0.000000\n0.000000 0.000000 24.938601\nRb Sb O\n12 20 56\ndirect\n0.271227 0.500000 0.013238 Rb\n0.107208 0.500000 0.885172 Rb\n0.895463 0.000000 0.208367 Rb\n0.228773 0.500000 0.513238 Rb\n0.392792 0.500000 0.385172 Rb\n0.728773 0.500000 0.986762 Rb\n0.607208 0.500000 0.614828 Rb\n0.892792 0.500000 0.114828 Rb\n0.771227 0.500000 0.486762 Rb\n0.604537 0.000000 0.708367 Rb\n0.104537 0.000000 0.791633 Rb\n0.395463 0.000000 0.291633 Rb\n0.112162 0.263673 0.645573 Sb\n0.612162 0.736327 0.854427 Sb\n0.093608 0.000000 0.437547 Sb\n0.334123 0.500000 0.755134 Sb\n0.165877 0.500000 0.255134 Sb\n0.665877 0.500000 0.244866 Sb\n0.112162 0.736327 0.645573 Sb\n0.416428 0.000000 0.556409 Sb\n0.612162 0.263673 0.854427 Sb\n0.593608 0.000000 0.062453 Sb\n0.834123 0.500000 0.744866 Sb\n0.387838 0.263673 0.145573 Sb\n0.083572 0.000000 0.056409 Sb\n0.583572 0.000000 0.443591 Sb\n0.906392 0.000000 0.562453 Sb\n0.887838 0.263673 0.354427 Sb\n0.387838 0.736327 0.145573 Sb\n0.887838 0.736327 0.354427 Sb\n0.406392 0.000000 0.937547 Sb\n0.916428 0.000000 0.943591 Sb\n0.046828 0.253618 0.424560 O\n0.530760 0.000000 0.856665 O\n0.836445 0.802866 0.897617 O\n0.953172 0.746382 0.575440 O\n0.325062 0.500000 0.119195 O\n0.273269 0.278987 0.709070 O\n0.886730 0.313715 0.687400 O\n0.174938 0.500000 0.619195 O\n0.726731 0.721013 0.290930 O\n0.046828 0.746382 0.424560 O\n0.923864 0.500000 0.219920 O\n0.663555 0.197134 0.397617 O\n0.659548 0.000000 0.982931 O\n0.469240 0.000000 0.143335 O\n0.113270 0.686285 0.312600 O\n0.663555 0.802866 0.397617 O\n0.340452 0.000000 0.017069 O\n0.160049 0.000000 0.907416 O\n0.453172 0.253618 0.924560 O\n0.423864 0.500000 0.280080 O\n0.339951 0.000000 0.407416 O\n0.226731 0.721013 0.209070 O\n0.773269 0.278987 0.790930 O\n0.453172 0.746382 0.924560 O\n0.613270 0.313715 0.187400 O\n0.386730 0.313715 0.812600 O\n0.000000 0.822267 0.000000 O\n0.000000 0.177733 0.000000 O\n0.613270 0.686285 0.187400 O\n0.840452 0.000000 0.482931 O\n0.163555 0.802866 0.102383 O\n0.336445 0.802866 0.602383 O\n0.336445 0.197134 0.602383 O\n0.773269 0.721013 0.790930 O\n0.660049 0.000000 0.592584 O\n0.546828 0.253618 0.075440 O\n0.159548 0.000000 0.517069 O\n0.500000 0.822267 0.500000 O\n0.839951 0.000000 0.092584 O\n0.674938 0.500000 0.880805 O\n0.886730 0.686285 0.687400 O\n0.163555 0.197134 0.102383 O\n0.576136 0.500000 0.719920 O\n0.030760 0.000000 0.643335 O\n0.969240 0.000000 0.356665 O\n0.953172 0.253618 0.575440 O\n0.226731 0.278987 0.209070 O\n0.076136 0.500000 0.780080 O\n0.836445 0.197134 0.897617 O\n0.825062 0.500000 0.380805 O\n0.726731 0.278987 0.290930 O\n0.113270 0.313715 0.312600 O\n0.386730 0.686285 0.812600 O\n0.500000 0.177733 0.500000 O\n0.273269 0.721013 0.709070 O\n0.546828 0.746382 0.075440 O\n",
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{
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"updated_at": "2021-11-28T01:35:28.688000Z",
"spacegroup": 157
},
{
"id": "mp-562434",
"created_at": "2022-09-04T14:41:49.660614Z",
"structure_string": "Cs12 Ta20 O56\n1.0\n7.492240 0.000000 0.000000\n0.000000 7.533501 0.000000\n0.000000 0.000000 26.612732\nCs Ta O\n12 20 56\ndirect\n0.000000 0.339512 0.791132 Cs\n0.000000 0.660488 0.208868 Cs\n0.500000 0.840024 0.620511 Cs\n0.000000 0.160488 0.291132 Cs\n0.500000 0.257891 0.523712 Cs\n0.000000 0.839512 0.708868 Cs\n0.500000 0.159976 0.379489 Cs\n0.500000 0.242109 0.023712 Cs\n0.500000 0.742109 0.476288 Cs\n0.500000 0.340024 0.879489 Cs\n0.500000 0.757891 0.976288 Cs\n0.500000 0.659976 0.120511 Cs\n0.745467 0.837975 0.848175 Ta\n0.000000 0.428587 0.054430 Ta\n0.500000 0.598824 0.746026 Ta\n0.254533 0.162025 0.151825 Ta\n0.000000 0.071413 0.554430 Ta\n0.000000 0.413478 0.443204 Ta\n0.745467 0.162025 0.151825 Ta\n0.500000 0.901176 0.246026 Ta\n0.500000 0.401176 0.253974 Ta\n0.000000 0.571413 0.945570 Ta\n0.000000 0.913478 0.056796 Ta\n0.254533 0.662025 0.348175 Ta\n0.000000 0.086522 0.943204 Ta\n0.745467 0.662025 0.348175 Ta\n0.000000 0.586522 0.556796 Ta\n0.500000 0.098824 0.753974 Ta\n0.000000 0.928587 0.445570 Ta\n0.254533 0.837975 0.848175 Ta\n0.745467 0.337975 0.651825 Ta\n0.254533 0.337975 0.651825 Ta\n0.189162 0.340250 0.097719 O\n0.000000 0.160182 0.015795 O\n0.500000 0.854474 0.727865 O\n0.500000 0.657914 0.374164 O\n0.000000 0.331019 0.919562 O\n0.000000 0.866801 0.831988 O\n0.500000 0.645526 0.227865 O\n0.810838 0.659750 0.902281 O\n0.000000 0.339818 0.515795 O\n0.314759 0.458056 0.303672 O\n0.500000 0.145526 0.272135 O\n0.691869 0.336627 0.201126 O\n0.825406 0.000000 0.500000 O\n0.691869 0.836627 0.298874 O\n0.000000 0.366801 0.668012 O\n0.209350 0.974979 0.089541 O\n0.825406 0.500000 0.000000 O\n0.685241 0.458056 0.303672 O\n0.308131 0.836627 0.298874 O\n0.308131 0.163373 0.701126 O\n0.810838 0.340250 0.097719 O\n0.691869 0.663373 0.798874 O\n0.308131 0.336627 0.201126 O\n0.000000 0.839818 0.984205 O\n0.209350 0.025021 0.910459 O\n0.314759 0.958056 0.196328 O\n0.500000 0.354474 0.772135 O\n0.000000 0.133199 0.168012 O\n0.189162 0.659750 0.902281 O\n0.810838 0.159750 0.597719 O\n0.000000 0.831019 0.580438 O\n0.308131 0.663373 0.798874 O\n0.500000 0.842086 0.874164 O\n0.685241 0.041944 0.803672 O\n0.314759 0.541944 0.696328 O\n0.790650 0.474979 0.410459 O\n0.790650 0.525021 0.589541 O\n0.000000 0.668981 0.080438 O\n0.000000 0.660182 0.484205 O\n0.691869 0.163373 0.701126 O\n0.685241 0.958056 0.196328 O\n0.000000 0.633199 0.331988 O\n0.500000 0.157914 0.125836 O\n0.685241 0.541944 0.696328 O\n0.174594 0.000000 0.500000 O\n0.790650 0.974979 0.089541 O\n0.810838 0.840250 0.402281 O\n0.500000 0.342086 0.625836 O\n0.790650 0.025021 0.910459 O\n0.189162 0.840250 0.402281 O\n0.209350 0.525021 0.589541 O\n0.189162 0.159750 0.597719 O\n0.000000 0.168981 0.419562 O\n0.209350 0.474979 0.410459 O\n0.314759 0.041944 0.803672 O\n0.174594 0.500000 0.000000 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Cs",
"Ta",
"O"
],
"chemical_system": "Cs-O-Ta",
"density": 6.754253372248973,
"density_atomic": 0.05858476344670381,
"volume": 1502.0970440557646,
"volume_molar": 10.279363448276971,
"formula_full": "Cs12 Ta20 O56",
"formula_reduced": "Cs3Ta5O14",
"formula_anonymous": "A3B5C14",
"energy": -804.6505846099999,
"energy_per_atom": -9.143756643295454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -766.1785846099999,
"band_gap": 3.6919,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0860692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.526000Z",
"spacegroup": 55
}
]
}