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{
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{
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{
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"structure_string": "V4 In4 O16\n1.0\n6.923109 0.003271 1.338107\n0.371589 6.913131 1.338107\n-0.014725 -0.013961 7.123624\nV In O\n4 4 16\ndirect\n0.251876 0.748124 0.000000 V\n0.748124 0.251876 0.000000 V\n0.273366 0.273366 0.594367 V\n0.726636 0.726635 0.405633 V\n0.187137 0.812864 0.500000 In\n0.812864 0.187136 0.500000 In\n0.788836 0.788835 0.868232 In\n0.211165 0.211165 0.131768 In\n0.210185 0.509428 0.525371 O\n0.490573 0.789816 0.474629 O\n0.893049 0.203032 0.187103 O\n0.796968 0.106952 0.812897 O\n0.106952 0.796968 0.812897 O\n0.203033 0.893048 0.187103 O\n0.482771 0.783388 0.890607 O\n0.206615 0.206615 0.838043 O\n0.517230 0.216612 0.109392 O\n0.783388 0.482770 0.890607 O\n0.509428 0.210184 0.525371 O\n0.793386 0.793385 0.161957 O\n0.859090 0.859089 0.538698 O\n0.140911 0.140911 0.461302 O\n0.216613 0.517230 0.109392 O\n0.789816 0.490572 0.474629 O\n",
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{
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"updated_at": "2022-09-04T14:37:46.456155Z",
"structure_string": "Na4 Sb4 F16\n1.0\n0.000000 8.019077 -0.050060\n5.658065 0.000000 0.000000\n0.000000 -0.032043 -8.427875\nNa Sb F\n4 4 16\ndirect\n0.855292 0.793956 0.672695 Na\n0.144709 0.293955 0.827304 Na\n0.855291 0.706046 0.172695 Na\n0.144709 0.206045 0.327305 Na\n0.665629 0.295707 0.857974 Sb\n0.334372 0.795707 0.642025 Sb\n0.334372 0.704294 0.142025 Sb\n0.665628 0.204293 0.357974 Sb\n0.185815 0.084515 0.582375 F\n0.404295 0.502582 0.800933 F\n0.293182 0.944092 0.856299 F\n0.888143 0.130989 0.826163 F\n0.595706 0.497419 0.199067 F\n0.706819 0.055909 0.143701 F\n0.706819 0.444092 0.643700 F\n0.814186 0.915486 0.417624 F\n0.595706 0.002582 0.699066 F\n0.111858 0.869011 0.173837 F\n0.888142 0.369011 0.326163 F\n0.404295 -0.002582 0.300933 F\n0.111858 0.630990 0.673837 F\n0.814186 0.584515 0.917624 F\n0.185814 0.415486 0.082376 F\n0.293182 0.555909 0.356299 F\n",
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{
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"updated_at": "2022-09-04T14:37:45.877091Z",
"structure_string": "H16 C4 N2 Cl2\n1.0\n0.000000 4.397410 -0.039853\n5.918040 0.000000 0.000000\n0.000000 -0.446654 -8.068920\nH C N Cl\n16 4 2 2\ndirect\n0.031680 0.750000 0.974805 H\n0.252413 0.105276 0.126867 H\n0.298830 0.099063 0.440953 H\n0.793698 0.401412 0.279180 H\n0.206303 0.598588 0.720820 H\n0.206303 0.901412 0.720820 H\n0.747588 0.605276 0.873133 H\n0.701170 0.900937 0.559047 H\n0.252413 0.394724 0.126867 H\n0.701170 0.599063 0.559047 H\n0.747588 0.894724 0.873133 H\n0.022059 0.250000 0.551200 H\n0.977942 0.750000 0.448800 H\n0.298830 0.400937 0.440953 H\n0.968320 0.250000 0.025194 H\n0.793698 0.098588 0.279180 H\n0.152517 0.250000 0.438293 C\n0.939109 0.250000 0.285184 C\n0.847484 0.750000 0.561707 C\n0.060892 0.750000 0.714816 C\n0.116255 0.250000 0.131317 N\n0.883746 0.750000 0.868683 N\n0.396659 0.750000 0.161100 Cl\n0.603342 0.250000 0.838899 Cl\n",
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{
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"created_at": "2022-09-04T14:37:45.858698Z",
"updated_at": "2022-09-04T14:37:45.858724Z",
"structure_string": "Cr2 Sb2 P4 O16\n1.0\n0.000000 4.826683 -0.377025\n5.785006 0.000000 0.000000\n0.000000 0.806822 -10.925514\nCr Sb P O\n2 2 4 16\ndirect\n0.563279 0.250000 0.198681 Cr\n0.436720 0.750000 0.801318 Cr\n0.019941 0.750000 0.265966 Sb\n0.980058 0.250000 0.734033 Sb\n0.621326 0.750000 0.066875 P\n0.094952 0.250000 0.376654 P\n0.905047 0.750000 0.623345 P\n0.378673 0.250000 0.933124 P\n0.245090 0.035892 0.875691 O\n0.245090 0.464108 0.875691 O\n0.716399 0.543583 0.690491 O\n0.716399 0.956418 0.690491 O\n0.188035 0.750000 0.669877 O\n0.085177 0.250000 0.513184 O\n0.914822 0.750000 0.486815 O\n0.754909 0.535893 0.124308 O\n0.283600 0.456418 0.309509 O\n0.283600 0.043583 0.309509 O\n0.698329 0.250000 0.893485 O\n0.754909 0.964108 0.124308 O\n0.301670 0.750000 0.106515 O\n0.316198 0.250000 0.073874 O\n0.811964 0.250000 0.330122 O\n0.683801 0.750000 0.926126 O\n",
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{
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"volume_molar": 7.334600265303062,
"formula_full": "Sm6 F18",
"formula_reduced": "SmF3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0475324999999999,
"spacegroup": 193
},
{
"id": "jvasp-57069",
"created_at": "2022-09-04T14:37:45.294818Z",
"updated_at": "2022-09-04T14:37:45.294847Z",
"structure_string": "Ba2 Ga4 B4 O14\n1.0\n5.844336 -0.000000 -0.000000\n-0.000000 7.050121 -2.116898\n-0.000000 0.022333 7.361043\nBa Ga B O\n2 4 4 14\ndirect\n0.750000 0.195753 0.195753 Ba\n0.250000 0.804247 0.804246 Ba\n0.750000 0.126590 0.709797 Ga\n0.250000 0.290202 0.873410 Ga\n0.750000 0.709797 0.126590 Ga\n0.250000 0.873410 0.290202 Ga\n0.250000 0.504818 0.282474 B\n0.750000 0.495182 0.717525 B\n0.750000 0.717525 0.495182 B\n0.250000 0.282474 0.504818 B\n0.750000 0.585949 0.319902 O\n0.750000 0.905697 0.507835 O\n0.750000 0.507835 0.905697 O\n0.250000 0.680097 0.414050 O\n0.250000 0.094303 0.492164 O\n0.250000 0.334405 0.334405 O\n0.750000 0.665594 0.665594 O\n0.500000 0.867494 0.132506 O\n0.750000 0.319902 0.585949 O\n0.000000 0.867494 0.132506 O\n0.250000 0.414050 0.680097 O\n0.500000 0.132506 0.867494 O\n0.000000 0.132506 0.867494 O\n0.250000 0.492164 0.094303 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Ga",
"B",
"O"
],
"chemical_system": "B-Ba-Ga-O",
"density": 4.489625874142044,
"density_atomic": 0.07905779266932368,
"volume": 303.5753869373155,
"volume_molar": 7.6173904641999135,
"formula_full": "Ba2 Ga4 B4 O14",
"formula_reduced": "BaGa2B2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.301849190555556,
"spacegroup": 63
}
]
}