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{
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{
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{
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{
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{
"id": "mp-765493",
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"structure_string": "Ba8 Sb8 O20\n1.0\n6.460818 0.000000 0.000000\n0.000000 8.204293 0.000000\n0.000000 0.000000 14.736789\nBa Sb O\n8 8 20\ndirect\n0.250000 0.625402 0.073101 Ba\n0.750000 0.624869 0.431046 Ba\n0.750000 0.875131 0.931046 Ba\n0.250000 0.874598 0.573101 Ba\n0.250000 0.124869 0.068954 Ba\n0.750000 0.125402 0.426899 Ba\n0.250000 0.375131 0.568954 Ba\n0.750000 0.374598 0.926899 Ba\n0.250000 0.635085 0.819347 Sb\n0.750000 0.614786 0.681783 Sb\n0.250000 0.864915 0.319347 Sb\n0.750000 0.885214 0.181783 Sb\n0.250000 0.114786 0.818217 Sb\n0.750000 0.135085 0.680653 Sb\n0.250000 0.385214 0.318217 Sb\n0.750000 0.364915 0.180653 Sb\n0.250000 0.625231 0.280127 O\n0.025414 0.629864 0.908316 O\n0.474586 0.629864 0.908316 O\n0.525883 0.620305 0.592612 O\n0.974117 0.620305 0.592612 O\n0.474586 0.870136 0.408316 O\n0.250000 0.874769 0.780127 O\n0.525883 0.879695 0.092612 O\n0.025414 0.870136 0.408316 O\n0.974117 0.879695 0.092612 O\n0.750000 0.125231 0.219873 O\n0.525414 0.129864 0.591684 O\n0.974586 0.129864 0.591684 O\n0.025883 0.120305 0.907388 O\n0.474117 0.120305 0.907388 O\n0.750000 0.374769 0.719873 O\n0.025883 0.379695 0.407388 O\n0.474117 0.379695 0.407388 O\n0.525414 0.370136 0.091684 O\n0.974586 0.370136 0.091684 O\n",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:39:17.616000Z",
"spacegroup": 14
},
{
"id": "mp-752404",
"created_at": "2022-09-04T14:41:49.325433Z",
"structure_string": "Ba4 Sb4 O14\n1.0\n-3.895976 4.042494 5.377596\n3.895976 -4.042494 5.377596\n3.895976 4.042494 -5.377596\nBa Sb O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.805792 0.181670 0.227429 O\n0.404558 0.250000 0.154558 O\n0.880562 0.588094 0.292468 O\n0.795626 0.088094 0.707532 O\n0.545759 0.318330 0.624122 O\n0.454241 0.078363 0.772571 O\n0.805792 0.578363 0.624122 O\n0.194208 0.421637 0.375878 O\n0.454241 0.681670 0.375878 O\n0.545759 0.921637 0.227429 O\n0.119438 0.411906 0.707532 O\n0.204374 0.911906 0.292468 O\n0.595442 0.750000 0.845442 O\n0.194208 0.818330 0.772571 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Ba-O-Sb",
"density": 6.177643739805029,
"density_atomic": 0.06493948805068832,
"volume": 338.7769238776254,
"volume_molar": 9.273465099231204,
"formula_full": "Ba4 Sb4 O14",
"formula_reduced": "Ba2Sb2O7",
"formula_anonymous": "A2B2C7",
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"updated_at": "2021-11-28T01:35:28.109000Z",
"spacegroup": 74
},
{
"id": "mp-1048167",
"created_at": "2022-09-04T14:42:00.496325Z",
"structure_string": "Ba2 Sb8 O14\n1.0\n3.771252 -6.532000 0.000000\n3.771252 6.532000 0.000000\n0.000000 0.000000 13.470800\nBa Sb O\n2 8 14\ndirect\n0.666667 0.333333 0.403225 Ba\n0.333333 0.666667 0.903225 Ba\n0.833559 0.166441 0.192351 Sb\n0.667118 0.833559 0.692351 Sb\n0.166441 0.332882 0.692351 Sb\n0.833559 0.667118 0.192351 Sb\n0.332882 0.166441 0.192351 Sb\n0.166441 0.833559 0.692351 Sb\n0.000000 0.000000 0.470223 Sb\n0.000000 0.000000 0.970223 Sb\n0.861553 0.138447 0.036700 O\n0.723106 0.861553 0.536700 O\n0.138447 0.276894 0.536700 O\n0.861553 0.723106 0.036700 O\n0.276894 0.138447 0.036700 O\n0.138447 0.861553 0.536700 O\n0.000000 0.000000 0.736903 O\n0.000000 0.000000 0.236903 O\n0.533715 0.466285 0.252183 O\n0.067430 0.533715 0.752183 O\n0.466285 0.932570 0.752183 O\n0.533715 0.067430 0.252183 O\n0.466285 0.533715 0.752183 O\n0.932570 0.466285 0.252183 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ba-O-Sb",
"density": 3.684816116306833,
"density_atomic": 0.03616230695214615,
"volume": 663.6744727530624,
"volume_molar": 16.65308789057386,
"formula_full": "Ba2 Sb8 O14",
"formula_reduced": "BaSb4O7",
"formula_anonymous": "AB4C7",
"energy": -143.20544599,
"energy_per_atom": -5.966893582916666,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:35:33.158000Z",
"spacegroup": 186
}
]
}