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"structure_string": "Mn4 Se8 O20\n1.0\n5.863616 -0.000000 0.000000\n-0.000000 6.935945 0.000000\n0.000000 0.000000 9.901159\nMn Se O\n4 8 20\ndirect\n0.250000 0.000000 0.057414 Mn\n0.750001 0.500000 0.442586 Mn\n0.750001 0.000000 0.942586 Mn\n0.250000 0.500000 0.557414 Mn\n0.510716 0.367685 0.155823 Se\n0.489284 0.867684 0.344177 Se\n0.989285 0.632315 0.155823 Se\n0.010716 0.132315 0.344177 Se\n0.989285 0.867684 0.655823 Se\n0.510716 0.132315 0.655823 Se\n0.010716 0.367685 0.844177 Se\n0.489284 0.632315 0.844177 Se\n0.648552 0.184383 0.806385 O\n0.451707 0.860319 0.924174 O\n0.951707 0.639680 0.575827 O\n0.451707 0.639680 0.424173 O\n0.951707 0.860319 0.075827 O\n0.548294 0.139680 0.075827 O\n0.048293 0.360319 0.424173 O\n0.148552 0.315617 0.693615 O\n0.851449 0.815617 0.806385 O\n0.250000 0.500000 0.932689 O\n0.851449 0.684382 0.306385 O\n0.351448 0.815617 0.193615 O\n0.148552 0.184383 0.193615 O\n0.648552 0.315617 0.306385 O\n0.048293 0.139680 0.924174 O\n0.750001 0.000000 0.567311 O\n0.750001 0.500000 0.067311 O\n0.250000 0.000000 0.432689 O\n0.351448 0.684382 0.693615 O\n0.548294 0.360319 0.575827 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Se",
"O"
],
"chemical_system": "Mn-O-Se",
"density": 4.830639209385236,
"density_atomic": 0.07946809122512105,
"volume": 402.67734516673937,
"volume_molar": 7.578061417053782,
"formula_full": "Mn4 Se8 O20",
"formula_reduced": "MnSe2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.6752189343390804,
"spacegroup": 60
},
{
"id": "jvasp-22879",
"created_at": "2022-09-04T14:37:47.135153Z",
"updated_at": "2022-09-04T14:37:47.135175Z",
"structure_string": "Li8 Zn4 Si4 O16\n1.0\n0.000000 5.069718 -0.008630\n10.688474 0.000000 0.000000\n0.000000 -4.998490 -6.257816\nLi Zn Si O\n8 4 4 16\ndirect\n0.683182 0.663601 0.495092 Li\n0.540991 0.576074 0.741395 Li\n0.459010 0.076074 0.758606 Li\n0.459009 0.423926 0.258605 Li\n0.540991 0.923926 0.241395 Li\n0.316819 0.163601 0.004908 Li\n0.316819 0.336398 0.504908 Li\n0.683182 0.836398 0.995093 Li\n0.190968 0.665785 0.001498 Zn\n0.809033 0.165785 0.498502 Zn\n0.809032 0.334215 -0.001498 Zn\n0.190968 0.834214 0.501499 Zn\n0.065501 0.086688 0.251812 Si\n0.934499 0.586688 0.248188 Si\n0.934500 0.913311 0.748188 Si\n0.065502 0.413312 0.751813 Si\n0.947921 0.941915 0.244940 O\n0.052080 0.441915 0.255060 O\n0.608470 0.911810 0.749130 O\n0.391531 0.411810 0.750871 O\n0.391531 0.088190 0.250870 O\n0.608470 0.588190 0.249130 O\n0.741595 0.340591 0.536362 O\n0.741595 0.159409 0.036362 O\n0.822147 0.839651 0.530539 O\n0.258406 0.840590 0.963639 O\n0.177855 0.339651 0.969462 O\n0.177854 0.160349 0.469461 O\n0.822146 0.660348 0.030539 O\n0.947921 0.558084 0.744940 O\n0.258406 0.659409 0.463638 O\n0.052080 0.058084 0.755060 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Si",
"O"
],
"chemical_system": "Li-O-Si-Zn",
"density": 3.352292224142598,
"density_atomic": 0.09424049794883466,
"volume": 339.5567796911848,
"volume_molar": 6.3901835103519495,
"formula_full": "Li8 Zn4 Si4 O16",
"formula_reduced": "Li2ZnSiO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.524409125,
"spacegroup": 14
},
{
"id": "jvasp-23132",
"created_at": "2022-09-04T14:37:42.137853Z",
"updated_at": "2022-09-04T14:37:42.137872Z",
"structure_string": "Nd8 Si4 Te4 O16\n1.0\n6.356893 -0.000000 0.000000\n0.000000 7.233075 0.000000\n0.000000 0.000000 11.270589\nNd Si Te O\n8 4 4 16\ndirect\n0.388895 0.750000 0.500000 Nd\n0.388895 0.750000 0.000000 Nd\n0.611105 0.250000 0.500000 Nd\n0.611105 0.250000 0.000000 Nd\n0.886525 0.962402 0.750000 Nd\n0.886525 0.537597 0.250000 Nd\n0.113475 0.462402 0.750000 Nd\n0.113475 0.037598 0.250000 Nd\n0.112680 0.250000 0.000000 Si\n0.887319 0.750000 0.000000 Si\n0.887319 0.750000 0.500000 Si\n0.112680 0.250000 0.500000 Si\n0.401486 0.076085 0.750000 Te\n0.401486 0.423915 0.250000 Te\n0.598514 0.576084 0.750000 Te\n0.598514 0.923915 0.250000 Te\n0.950716 0.268638 0.384536 O\n0.950716 0.231362 0.615465 O\n0.950716 0.231362 0.884536 O\n0.950716 0.268638 0.115465 O\n0.049284 0.768637 0.115465 O\n0.049284 0.768637 0.384536 O\n0.268428 0.076538 0.035802 O\n0.268428 0.423462 0.964199 O\n0.731572 0.923462 0.535802 O\n0.731572 0.923462 0.964199 O\n0.731572 0.576537 0.035802 O\n0.268428 0.423462 0.535802 O\n0.268428 0.076538 0.464198 O\n0.049284 0.731362 0.884536 O\n0.731572 0.576537 0.464198 O\n0.049284 0.731362 0.615465 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Te",
"O"
],
"chemical_system": "Nd-O-Si-Te",
"density": 6.51330102715573,
"density_atomic": 0.0617497915332801,
"volume": 518.2203729830177,
"volume_molar": 9.75248759626073,
"formula_full": "Nd8 Si4 Te4 O16",
"formula_reduced": "Nd2SiTeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.086569170833333,
"spacegroup": 57
}
]
}