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{
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{
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{
"id": "jvasp-25578",
"created_at": "2022-09-04T14:38:13.995997Z",
"updated_at": "2022-09-04T14:38:13.996023Z",
"structure_string": "Hg8 Se4 O12\n1.0\n7.003708 0.000000 3.474640\n3.068316 7.991693 2.611189\n-0.076163 -0.048978 8.949404\nHg Se O\n8 4 12\ndirect\n0.367169 0.224456 0.560858 Hg\n0.652484 0.439141 0.775543 Hg\n0.847518 0.224456 0.560858 Hg\n0.152484 0.775544 0.439141 Hg\n0.867169 0.560858 0.224456 Hg\n0.632833 0.775544 0.439141 Hg\n0.347518 0.560858 0.224456 Hg\n0.132832 0.439141 0.775544 Hg\n0.696872 0.770549 0.835708 Se\n0.196872 0.835708 0.770549 Se\n0.303130 0.229450 0.164291 Se\n0.803130 0.164291 0.229450 Se\n0.386384 0.921316 0.652002 O\n0.040299 0.921316 0.652002 O\n0.175330 0.288160 0.361180 O\n0.540299 0.652002 0.921316 O\n0.675331 0.361180 0.288160 O\n0.824671 0.711839 0.638819 O\n0.959703 0.078683 0.347997 O\n0.613618 0.078683 0.347997 O\n0.113618 0.347997 0.078683 O\n0.886384 0.652002 0.921316 O\n0.324671 0.638819 0.711839 O\n0.459703 0.347997 0.078683 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:08.791194Z",
"updated_at": "2022-09-04T14:38:08.791227Z",
"structure_string": "Pr6 Si2 Ag2 Se14\n1.0\n5.390671 -9.336917 -0.000000\n5.390671 9.336917 -0.000000\n-0.000000 0.000000 6.077634\nPr Si Ag Se\n6 2 2 14\ndirect\n0.642393 0.873733 0.259870 Pr\n0.873733 0.231339 0.759869 Pr\n0.768661 0.642393 0.759869 Pr\n0.231339 0.357606 0.259870 Pr\n0.126267 0.768661 0.259870 Pr\n0.357606 0.126267 0.759869 Pr\n0.333333 0.666667 0.672514 Si\n0.666667 0.333333 0.172515 Si\n0.000000 0.000000 0.797746 Ag\n0.000000 0.000000 0.297746 Ag\n0.094950 0.824510 0.773999 Se\n0.270442 0.094950 0.273999 Se\n0.666667 0.333333 0.546131 Se\n0.333333 0.666667 0.046132 Se\n0.585683 0.108118 0.022713 Se\n0.477565 0.585682 0.522713 Se\n0.108118 0.522435 0.522713 Se\n0.729558 0.905049 0.773999 Se\n0.522435 0.414317 0.022713 Se\n0.414317 0.891882 0.522713 Se\n0.175490 0.270442 0.773999 Se\n0.891882 0.477565 0.022713 Se\n0.905049 0.175490 0.273999 Se\n0.824509 0.729558 0.273999 Se\n",
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{
"id": "jvasp-44574",
"created_at": "2022-09-04T14:38:10.614672Z",
"updated_at": "2022-09-04T14:38:10.614693Z",
"structure_string": "Na4 Mn2 As2 C2 O14\n1.0\n0.000000 5.311906 -0.108412\n6.650796 0.000000 0.000000\n0.000000 -0.156654 -9.118072\nNa Mn As C O\n4 2 2 2 14\ndirect\n0.785039 0.498603 0.221187 Na\n0.785039 0.001398 0.221187 Na\n0.214962 0.501398 0.778812 Na\n0.214962 0.998603 0.778812 Na\n0.228661 0.250000 0.349218 Mn\n0.771340 0.750000 0.650782 Mn\n0.304932 0.750000 0.428082 As\n0.695069 0.250000 0.571918 As\n0.302543 0.250000 0.072254 C\n0.697459 0.750000 0.927746 C\n0.497523 0.750000 0.848154 O\n0.773898 0.044577 0.675853 O\n0.773898 0.455423 0.675853 O\n0.162326 0.750000 0.595585 O\n0.367489 0.250000 0.545784 O\n0.632513 0.750000 0.454215 O\n0.089114 0.250000 0.150364 O\n0.226103 0.544578 0.324146 O\n0.226103 0.955423 0.324146 O\n0.502478 0.250000 0.151845 O\n0.910887 0.750000 0.849635 O\n0.704212 0.750000 0.065387 O\n0.837676 0.250000 0.404415 O\n0.295789 0.250000 0.934613 O\n",
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{
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"structure_string": "Ti6 Mn2 O16\n1.0\n2.963552 -5.133022 -0.000000\n2.963552 5.133022 -0.000000\n-0.000000 -0.000000 8.753147\nTi Mn O\n6 2 16\ndirect\n0.166609 0.833391 0.793762 Ti\n0.666781 0.833390 0.793762 Ti\n0.166609 0.333219 0.793762 Ti\n0.833390 0.666781 0.293762 Ti\n0.333219 0.166609 0.293762 Ti\n0.833391 0.166609 0.293762 Ti\n0.333333 0.666667 0.516936 Mn\n0.666667 0.333333 0.016936 Mn\n0.348500 0.174250 0.895630 O\n0.666667 0.333333 0.406560 O\n0.946772 0.473386 0.155018 O\n0.526614 0.473386 0.155018 O\n0.174250 0.348500 0.395630 O\n0.825749 0.651499 0.895630 O\n0.473386 0.526614 0.655018 O\n0.000000 0.000000 0.685408 O\n0.651499 0.825749 0.395630 O\n0.000000 0.000000 0.185408 O\n0.526614 0.053228 0.155018 O\n0.333333 0.666667 0.906560 O\n0.473386 0.946772 0.655018 O\n0.174250 0.825749 0.395630 O\n0.053228 0.526614 0.655018 O\n0.825749 0.174250 0.895630 O\n",
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"structure_string": "Na4 Al2 P2 C2 O14\n1.0\n0.000000 5.136402 -0.022426\n6.361425 0.000000 0.000000\n0.000000 -0.235279 -8.831241\nNa Al P C O\n4 2 2 2 14\ndirect\n0.772547 0.508130 0.224404 Na\n0.772547 0.991871 0.224404 Na\n0.227452 0.491871 0.775596 Na\n0.227452 0.008129 0.775596 Na\n0.217786 0.250000 0.352313 Al\n0.782213 0.750001 0.647687 Al\n0.278836 0.750001 0.429780 P\n0.721164 0.250000 0.570220 P\n0.292440 0.250000 0.085435 C\n0.707559 0.750001 0.914565 C\n0.526884 0.750001 0.804950 O\n0.790917 0.052687 0.663083 O\n0.790917 0.447314 0.663083 O\n0.123681 0.750001 0.578378 O\n0.422415 0.250000 0.530389 O\n0.577585 0.750001 0.469612 O\n0.058547 0.250000 0.141242 O\n0.209082 0.552687 0.336917 O\n0.209082 0.947314 0.336917 O\n0.473115 0.250000 0.195051 O\n0.941453 0.750001 0.858758 O\n0.656158 0.750001 0.052464 O\n0.876319 0.250000 0.421623 O\n0.343841 0.250000 0.947536 O\n",
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"density": 4.361611647220934,
"density_atomic": 0.04806136063699595,
"volume": 499.3616427397946,
"volume_molar": 12.53010876134948,
"formula_full": "Yb4 P20",
"formula_reduced": "YbP5",
"formula_anonymous": "AB5",
"energy_above_hull": 2.5297280333333334,
"spacegroup": 4
},
{
"id": "jvasp-44619",
"created_at": "2022-09-04T14:38:14.982496Z",
"updated_at": "2022-09-04T14:38:14.982506Z",
"structure_string": "Li5 Cr2 Fe5 O12\n1.0\n5.022532 0.178713 -0.127437\n2.353194 4.440749 0.127437\n-0.665628 1.062783 9.567632\nLi Cr Fe O\n5 2 5 12\ndirect\n0.167464 0.676785 0.509155 Li\n0.324233 0.840288 0.991614 Li\n0.676785 0.167464 0.990845 Li\n0.840289 0.324234 0.508386 Li\n0.920142 0.920142 0.750000 Li\n0.249192 0.249192 0.750000 Cr\n0.749767 0.749767 0.250000 Cr\n0.418555 0.418555 0.250000 Fe\n0.511334 0.000792 0.509799 Fe\n0.580196 0.580196 0.750000 Fe\n0.079213 0.079213 0.250000 Fe\n0.000792 0.511334 0.990201 Fe\n0.804799 0.026237 0.371784 O\n0.951003 0.225451 0.866154 O\n0.225451 0.951003 0.633846 O\n0.112711 0.368446 0.367450 O\n0.368446 0.112711 0.132550 O\n0.301094 0.530619 0.870082 O\n0.530619 0.301094 0.629918 O\n0.452476 0.728905 0.368612 O\n0.728904 0.452477 0.131388 O\n0.612409 0.867875 0.866148 O\n0.867875 0.612409 0.633852 O\n0.026237 0.804799 0.128216 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.86963618621512,
"density_atomic": 0.11539562558131412,
"volume": 207.9801541791398,
"volume_molar": 5.2186906823053425,
"formula_full": "Li5 Cr2 Fe5 O12",
"formula_reduced": "Li5Cr2Fe5O12",
"formula_anonymous": "A2B5C5D12",
"energy_above_hull": 3.0690926791666664,
"spacegroup": 5
}
]
}