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{
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{
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"created_at": "2022-09-04T14:38:27.536538Z",
"updated_at": "2022-09-04T14:38:27.536556Z",
"structure_string": "Na6 Ni2 B2 P2 O14\n1.0\n6.691042 -0.000000 0.000000\n0.000000 5.069685 0.165885\n0.000000 0.033398 8.741283\nNa Ni B P O\n6 2 2 2 14\ndirect\n0.750000 0.227251 0.920685 Na\n0.990877 0.745873 0.733299 Na\n0.509122 0.745873 0.733299 Na\n0.490877 0.254128 0.266700 Na\n0.009122 0.254128 0.266700 Na\n0.250000 0.772751 0.079314 Na\n0.250000 0.217604 0.661495 Ni\n0.750000 0.782397 0.338504 Ni\n0.750000 0.724363 0.071110 B\n0.250000 0.275639 0.928890 B\n0.750000 0.279505 0.580373 P\n0.250000 0.720496 0.419626 P\n0.750000 0.523802 0.184912 O\n0.066865 0.786450 0.316464 O\n0.433135 0.786450 0.316464 O\n0.250000 0.416979 0.463874 O\n0.750000 0.127107 0.431282 O\n0.250000 0.872894 0.568717 O\n0.750000 0.694803 0.919975 O\n0.566865 0.213551 0.683535 O\n0.933135 0.213551 0.683535 O\n0.250000 0.476200 0.815087 O\n0.250000 0.034468 0.856556 O\n0.750000 0.965533 0.143443 O\n0.750000 0.583022 0.536125 O\n0.250000 0.305198 0.080025 O\n",
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{
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"updated_at": "2022-09-04T14:38:13.577080Z",
"structure_string": "Na12 B4 O12\n1.0\n0.000000 5.692641 -0.003559\n7.458093 0.000000 0.000000\n0.000000 -5.320242 -8.009287\nNa B O\n12 4 12\ndirect\n0.400275 0.220150 0.776340 Na\n0.599726 0.720150 0.723660 Na\n0.599726 0.779850 0.223660 Na\n0.400274 0.279850 0.276340 Na\n0.791868 0.473952 0.045167 Na\n0.208132 0.973952 0.454834 Na\n0.208132 0.526047 0.954834 Na\n0.791868 0.026048 0.545167 Na\n0.954175 0.849463 0.070323 Na\n0.045825 0.349463 0.429677 Na\n0.045825 0.150537 0.929678 Na\n0.954176 0.650537 0.570323 Na\n0.720152 0.339938 0.653672 B\n0.279849 0.839938 0.846329 B\n0.279849 0.660061 0.346328 B\n0.720151 0.160061 0.153672 B\n0.941023 0.146758 0.130026 O\n0.058977 0.646757 0.369974 O\n0.058977 0.853242 0.869974 O\n0.941024 0.353242 0.630026 O\n0.485267 0.266406 0.047021 O\n0.514734 0.766406 0.452979 O\n0.514734 0.733594 0.952979 O\n0.485267 0.233594 0.547022 O\n0.747364 0.082713 0.293941 O\n0.252636 0.582713 0.206059 O\n0.252636 0.917287 0.706059 O\n0.747365 0.417287 0.793942 O\n",
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{
"id": "jvasp-12831",
"created_at": "2022-09-04T14:37:10.580528Z",
"updated_at": "2022-09-04T14:37:10.580555Z",
"structure_string": "Na6 B6 O12\n1.0\n6.706553 -0.037990 -2.660198\n-3.905558 5.452147 -2.660198\n-0.019654 -0.037990 7.214854\nNa B O\n6 6 12\ndirect\n0.812955 0.250000 0.687044 Na\n0.250000 0.687045 0.812954 Na\n0.187044 0.750000 0.312955 Na\n0.312955 0.187044 0.750000 Na\n0.750000 0.312955 0.187044 Na\n0.687045 0.812955 0.250000 Na\n0.250000 0.371362 0.128638 B\n0.750000 0.628638 0.871362 B\n0.628638 0.871363 0.749999 B\n0.871362 0.750000 0.628637 B\n0.128638 0.250000 0.371362 B\n0.371362 0.128638 0.250000 B\n0.133682 0.366319 0.250000 O\n0.750000 0.518645 0.981355 O\n0.518645 0.981356 0.749999 O\n0.981355 0.750000 0.518644 O\n0.250000 0.481356 0.018644 O\n0.481355 0.018644 0.250000 O\n0.018645 0.250000 0.481355 O\n0.633682 0.750000 0.866318 O\n0.250000 0.133682 0.366318 O\n0.750000 0.866319 0.633681 O\n0.366318 0.250000 0.133681 O\n0.866318 0.633682 0.749999 O\n",
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{
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"created_at": "2022-09-04T14:36:54.990330Z",
"updated_at": "2022-09-04T14:36:54.990342Z",
"structure_string": "Na6 B6 O12\n1.0\n6.706447 -0.038009 -2.660167\n-3.905513 5.452050 -2.660167\n-0.019664 -0.038009 7.214744\nNa B O\n6 6 12\ndirect\n0.812931 0.250000 0.687069 Na\n0.250001 0.687069 0.812930 Na\n0.187069 0.750000 0.312930 Na\n0.312931 0.187068 0.749999 Na\n0.750000 0.312930 0.187068 Na\n0.687070 0.812930 0.249999 Na\n0.250000 0.371360 0.128640 B\n0.750001 0.628640 0.871359 B\n0.628641 0.871360 0.749999 B\n0.871361 0.750000 0.628639 B\n0.128640 0.250000 0.371360 B\n0.371360 0.128640 0.250000 B\n0.133682 0.366318 0.250000 O\n0.750001 0.518646 0.981352 O\n0.518648 0.981353 0.749999 O\n0.981354 0.750000 0.518646 O\n0.250000 0.481353 0.018647 O\n0.481353 0.018647 0.250000 O\n0.018647 0.250000 0.481353 O\n0.633682 0.750000 0.866317 O\n0.250000 0.133681 0.366318 O\n0.750001 0.866318 0.633681 O\n0.366319 0.250000 0.133681 O\n0.866319 0.633681 0.749999 O\n",
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{
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"structure_string": "Na8 B4 O10\n1.0\n5.993600 0.026774 1.744174\n1.389515 6.266186 1.855726\n0.013151 0.023448 6.681230\nNa B O\n8 4 10\ndirect\n0.921906 0.403252 0.330705 Na\n0.078095 0.596748 0.669295 Na\n0.421906 0.330705 0.403252 Na\n0.271338 0.684606 0.032678 Na\n0.228664 0.967322 0.315394 Na\n0.728663 0.315394 0.967322 Na\n0.771337 0.032678 0.684606 Na\n0.578095 0.669295 0.596748 Na\n0.832950 0.928981 0.253765 B\n0.332949 0.253766 0.928981 B\n0.167050 0.071019 0.746235 B\n0.667051 0.746235 0.071019 B\n0.716195 0.685351 0.881519 O\n0.039330 0.257763 0.651866 O\n0.283805 0.314650 0.118481 O\n0.960670 0.742237 0.348133 O\n0.539331 0.651867 0.257763 O\n0.460670 0.348134 0.742237 O\n0.750001 0.927374 0.072626 O\n0.250000 0.072627 0.927373 O\n0.783805 0.118481 0.314649 O\n0.216195 0.881519 0.685351 O\n",
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{
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"volume_molar": 8.31848414965998,
"formula_full": "Rb2 Na4 B2 O6",
"formula_reduced": "RbNa2BO3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.217173011904762,
"spacegroup": 59
},
{
"id": "jvasp-35201",
"created_at": "2022-09-04T14:37:27.966236Z",
"updated_at": "2022-09-04T14:37:27.966261Z",
"structure_string": "Na2 B2 S4 O16\n1.0\n0.000000 5.435404 0.030666\n7.576915 0.000000 0.000000\n0.000000 -2.511702 -7.395115\nNa B S O\n2 2 4 16\ndirect\n0.499999 0.563203 0.250000 Na\n0.499999 0.436797 0.749999 Na\n-0.000000 0.953932 0.750000 B\n-0.000000 0.046067 0.250000 B\n0.864526 0.225381 0.504678 S\n0.135473 0.225381 0.995320 S\n0.135473 0.774619 0.495321 S\n0.864526 0.774619 0.004678 S\n0.345105 0.345434 0.008683 O\n0.654894 0.345434 0.491317 O\n0.822474 0.840439 0.811019 O\n0.177525 0.840439 0.688980 O\n0.177525 0.159560 0.188980 O\n0.822474 0.159560 0.311019 O\n0.818710 0.942295 0.103122 O\n0.125800 0.712102 0.087388 O\n0.181288 0.057704 0.896877 O\n0.818710 0.057704 0.603122 O\n0.345105 0.654565 0.508682 O\n0.874198 0.712102 0.412611 O\n0.874198 0.287898 0.912611 O\n0.125800 0.287898 0.587388 O\n0.181288 0.942295 0.396877 O\n0.654894 0.654565 0.991316 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"B",
"S",
"O"
],
"chemical_system": "B-Na-O-S",
"density": 2.4683632880544986,
"density_atomic": 0.07895417009380597,
"volume": 303.97381128172765,
"volume_molar": 7.627387828717666,
"formula_full": "Na2 B2 S4 O16",
"formula_reduced": "NaB(SO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.587969965277778,
"spacegroup": 13
}
]
}