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{
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"structure_string": "K1 Eu1 Sn1 W1 O6\n1.0\n-0.000000 -4.240112 -4.240112\n4.240112 -0.000000 -4.240112\n4.240112 -4.240112 0.000000\nK Eu Sn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.000000 -0.000000 -0.000000 Eu\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 W\n0.729775 0.270225 0.270225 O\n0.270225 0.729775 0.729775 O\n0.729775 0.270225 0.729775 O\n0.270225 0.729775 0.270225 O\n0.729775 0.729775 0.270225 O\n0.270225 0.270225 0.729775 O\n",
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"volume_molar": 7.803926724176405,
"formula_full": "Sr1 Eu1 Fe1 Sb1 O6",
"formula_reduced": "SrEuFeSbO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:38:14.767000Z",
"spacegroup": 216
},
{
"id": "mp-559375",
"created_at": "2022-09-04T14:40:42.442437Z",
"structure_string": "Cs4 K4 Te4 H24 S4 O40\n1.0\n6.708843 0.000000 0.000000\n0.000000 12.714746 0.000000\n0.000000 9.022151 12.398422\nCs K Te H S O\n4 4 4 24 4 40\ndirect\n0.979367 0.003583 0.727087 Cs\n0.476699 0.998774 0.501663 Cs\n0.523301 0.998774 0.001663 Cs\n0.020633 0.003583 0.227087 Cs\n0.959304 0.467291 0.521511 K\n0.040696 0.467291 0.021511 K\n0.462797 0.539082 0.711348 K\n0.537203 0.539082 0.211348 K\n0.493335 0.712643 0.881178 Te\n0.004451 0.290683 0.849755 Te\n0.995549 0.290683 0.349755 Te\n0.506665 0.712643 0.381178 Te\n0.491084 0.951562 0.794147 H\n0.453335 0.476010 0.454157 H\n0.015707 0.053339 0.932889 H\n0.255518 0.251262 0.987303 H\n0.812544 0.706636 0.972899 H\n0.744482 0.251262 0.487303 H\n0.728436 0.313279 0.227714 H\n0.225478 0.256653 0.495134 H\n0.187456 0.706636 0.472899 H\n0.311966 0.297509 0.255919 H\n0.508916 0.951562 0.294147 H\n0.051471 0.525574 0.279460 H\n0.948529 0.525574 0.779460 H\n0.715750 0.745845 0.733411 H\n0.284250 0.745845 0.233411 H\n0.774522 0.256653 0.995134 H\n0.768320 0.692284 0.504524 H\n0.688034 0.297509 0.755919 H\n0.231680 0.692284 0.004524 H\n0.546665 0.476010 0.954157 H\n0.765345 0.748943 0.248518 H\n0.271564 0.313279 0.727714 H\n0.984293 0.053339 0.432889 H\n0.234655 0.748943 0.748518 H\n0.002428 0.776497 0.094942 S\n0.997572 0.776497 0.594942 S\n0.501957 0.226216 0.636672 S\n0.498043 0.226216 0.136672 S\n0.985864 0.768180 0.501328 O\n0.947411 0.910519 0.558768 O\n0.052589 0.910519 0.058768 O\n0.655428 0.633550 0.515811 O\n0.014136 0.768180 0.001328 O\n0.767406 0.362168 0.758720 O\n0.006764 0.131978 0.356989 O\n0.634166 0.804112 0.743440 O\n0.344572 0.633550 0.015811 O\n0.547711 0.092928 0.170855 O\n0.232594 0.362168 0.258720 O\n0.162327 0.373602 0.717335 O\n0.709388 0.261116 0.593212 O\n0.486237 0.233037 0.730975 O\n0.988215 0.447637 0.345114 O\n0.452289 0.092928 0.670855 O\n0.237667 0.764041 0.805803 O\n0.510503 0.873248 0.870695 O\n0.642930 0.321369 0.050828 O\n0.850382 0.682044 0.679770 O\n0.148362 0.197884 0.484055 O\n0.746547 0.234318 0.431069 O\n0.851638 0.197884 0.984055 O\n0.011785 0.447637 0.845114 O\n0.203145 0.741102 0.640850 O\n0.762333 0.764041 0.305803 O\n0.253453 0.234318 0.931069 O\n0.837673 0.373602 0.217335 O\n0.480107 0.553470 0.889395 O\n0.263405 0.643399 0.466891 O\n0.290612 0.261116 0.093212 O\n0.365834 0.804112 0.243440 O\n0.513763 0.233037 0.230975 O\n0.993236 0.131978 0.856989 O\n0.357070 0.321369 0.550828 O\n0.519893 0.553470 0.389395 O\n0.149618 0.682044 0.179770 O\n0.736595 0.643399 0.966891 O\n0.796855 0.741102 0.140850 O\n0.489497 0.873248 0.370695 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Cs",
"K",
"Te",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-K-O-S-Te",
"density": 3.125820721411243,
"density_atomic": 0.07564291478627842,
"volume": 1057.6007049177322,
"volume_molar": 7.96127539111226,
"formula_full": "Cs4 K4 Te4 H24 S4 O40",
"formula_reduced": "CsKTeH6SO10",
"formula_anonymous": "ABCDE6F10",
"energy": -449.19302799,
"energy_per_atom": -5.614912849875,
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"energy_uncorrected": -421.71302799,
"band_gap": 3.1915,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.005000Z",
"spacegroup": 7
}
]
}