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{
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"structure_string": "Li4 Mn4 Si4 O16\n1.0\n4.882162 0.000000 0.000000\n0.000000 6.298709 0.000000\n0.000000 0.000000 8.986213\nLi Mn Si O\n4 4 4 16\ndirect\n0.465512 0.250000 0.835863 Li\n0.034488 0.250000 0.335863 Li\n0.965511 0.750000 0.664137 Li\n0.534488 0.750000 0.164137 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.034352 0.750000 0.319852 Si\n0.465648 0.750000 0.819852 Si\n0.534351 0.250000 0.180148 Si\n0.965648 0.250000 0.680147 Si\n0.103916 0.750000 0.134724 O\n0.709609 0.750000 0.365972 O\n0.396084 0.750000 0.634724 O\n0.790391 0.750000 0.865972 O\n0.185979 0.534889 0.381992 O\n0.314021 0.534889 0.881992 O\n0.685978 0.465112 0.118008 O\n0.685978 0.034889 0.118008 O\n0.603916 0.250000 0.365276 O\n0.209609 0.250000 0.134027 O\n0.290391 0.250000 0.634027 O\n0.896083 0.250000 0.865275 O\n0.314021 0.965112 0.881992 O\n0.814021 0.034889 0.618008 O\n0.814021 0.465112 0.618008 O\n0.185979 0.965112 0.381992 O\n",
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"structure_string": "B12 H12 O24\n1.0\n7.969147 -0.000001 -0.000001\n-0.000001 9.650271 -0.000001\n-0.000001 -0.000001 5.953322\nB H O\n12 12 24\ndirect\n0.502932 0.669536 0.250000 B\n0.741224 0.707650 0.750000 B\n0.758778 0.207650 0.750000 B\n0.258777 0.292350 0.250000 B\n0.000595 0.582047 0.750000 B\n0.499406 0.082047 0.750000 B\n0.241224 0.792350 0.250000 B\n0.500595 0.917953 0.250000 B\n0.002932 0.830465 0.750000 B\n0.497068 0.330464 0.750000 B\n-0.002932 0.169536 0.250000 B\n-0.000594 0.417953 0.250000 B\n0.205297 0.458673 0.750000 H\n0.986283 0.297185 0.750000 H\n0.486283 0.202815 0.250000 H\n0.013718 0.702815 0.250000 H\n0.294704 0.958673 0.750000 H\n0.513718 0.797185 0.750000 H\n0.705297 0.041327 0.250000 H\n0.028177 0.040534 0.750000 H\n0.471824 0.540533 0.750000 H\n0.971824 0.959467 0.250000 H\n0.528177 0.459467 0.250000 H\n0.794704 0.541327 0.250000 H\n0.170044 0.169560 0.250000 O\n0.670044 0.330440 0.750000 O\n0.829955 0.830440 0.750000 O\n0.327758 0.915387 0.250000 O\n0.672243 0.084613 0.750000 O\n0.329956 0.669560 0.250000 O\n0.827758 0.584613 0.750000 O\n0.069381 0.796078 0.250000 O\n0.430619 0.296078 0.250000 O\n0.172242 0.415387 0.250000 O\n0.078666 0.456218 0.750000 O\n0.578666 0.043782 0.250000 O\n0.921335 0.543783 0.250000 O\n0.090635 0.705725 0.750000 O\n0.409367 0.205725 0.750000 O\n0.909366 0.294275 0.250000 O\n0.590635 0.794275 0.250000 O\n0.091870 0.951415 0.750000 O\n0.408131 0.451415 0.750000 O\n0.908131 0.048585 0.250000 O\n0.591870 0.548585 0.250000 O\n0.930620 0.203922 0.750000 O\n0.421335 0.956217 0.750000 O\n0.569381 0.703922 0.750000 O\n",
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{
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"structure_string": "Ca12 As4 N4\n1.0\n6.699943 -0.000000 0.000000\n0.000000 6.698078 0.000000\n0.000000 0.000000 9.508850\nCa As N\n12 4 4\ndirect\n0.039923 0.493953 0.250000 Ca\n0.717195 0.282816 0.479414 Ca\n0.782805 0.782816 0.020586 Ca\n0.282805 0.717184 0.979414 Ca\n0.282805 0.717184 0.520586 Ca\n0.217195 0.217184 0.979414 Ca\n0.217195 0.217184 0.520586 Ca\n0.717195 0.282816 0.020586 Ca\n0.960077 0.506047 0.750000 Ca\n0.539922 0.006047 0.750000 Ca\n0.460077 0.993953 0.250000 Ca\n0.782805 0.782816 0.479414 Ca\n0.001940 0.982960 0.750000 As\n0.498060 0.482960 0.750000 As\n0.501940 0.517040 0.250000 As\n0.998060 0.017040 0.250000 As\n-0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n-0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n",
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{
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"structure_string": "Na4 I4 O12\n1.0\n5.733492 -0.000000 0.000000\n0.000000 6.379038 0.000000\n0.000000 0.000000 8.084172\nNa I O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.010762 0.007384 0.250000 I\n0.510762 0.492616 0.750000 I\n0.489238 0.507384 0.250000 I\n0.989238 0.992616 0.750000 I\n0.207204 0.404502 0.750000 O\n0.707204 0.095499 0.250000 O\n0.138551 0.165237 0.081835 O\n0.638551 0.334763 0.918165 O\n0.361449 0.665237 0.418165 O\n0.638551 0.334763 0.581835 O\n0.861449 0.834764 0.918165 O\n0.361449 0.665237 0.081835 O\n0.792795 0.595499 0.250000 O\n0.138551 0.165237 0.418165 O\n0.861449 0.834764 0.581835 O\n0.292796 0.904502 0.750000 O\n",
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"structure_string": "Sr4 Tb4 O12\n1.0\n6.031965 -0.000000 0.000000\n-0.000000 6.212314 0.000000\n0.000000 0.000000 8.529501\nTb Sr O\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Tb\n0.000000 0.500000 0.000000 Tb\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.017596 0.948533 0.750000 Sr\n0.517596 0.551466 0.250000 Sr\n0.482405 0.448534 0.750000 Sr\n0.982405 0.051466 0.250000 Sr\n0.883177 0.551882 0.750000 O\n0.383177 0.948117 0.250000 O\n0.204514 0.207315 0.562635 O\n0.204514 0.207315 0.937365 O\n0.704514 0.292685 0.062635 O\n0.295486 0.707315 0.562635 O\n0.795487 0.792684 0.437365 O\n0.795487 0.792684 0.062635 O\n0.295486 0.707315 0.937365 O\n0.704514 0.292685 0.437365 O\n0.116824 0.448118 0.250000 O\n0.616824 0.051882 0.750000 O\n",
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"structure_string": "Ca4 Ge4 O12\n1.0\n5.315456 -0.000000 0.000000\n0.000000 5.361686 0.000000\n0.000000 0.000000 7.531362\nCa Ge O\n4 4 12\ndirect\n0.991351 0.041188 0.250000 Ca\n0.491350 0.458812 0.750000 Ca\n0.508650 0.541188 0.250000 Ca\n0.008650 0.958813 0.750000 Ca\n0.000000 0.500000 0.000000 Ge\n0.500000 0.000000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n0.000000 0.500000 0.500000 Ge\n0.574974 0.015862 0.750000 O\n0.074975 0.484139 0.250000 O\n0.709445 0.288874 0.038991 O\n0.209445 0.211127 0.961008 O\n0.790556 0.788874 0.461008 O\n0.209445 0.211127 0.538991 O\n0.290556 0.711127 0.961008 O\n0.790556 0.788874 0.038991 O\n0.425026 0.984139 0.250000 O\n0.709445 0.288874 0.461008 O\n0.290556 0.711127 0.538991 O\n0.925027 0.515862 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:36:41.110565Z",
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"structure_string": "Er4 Mn4 Si4\n1.0\n4.091643 -0.000000 0.000000\n0.000000 6.895521 0.000000\n0.000000 0.000000 7.418129\nEr Mn Si\n4 4 4\ndirect\n0.250000 0.005082 0.812136 Er\n0.749999 0.994918 0.187865 Er\n0.250000 0.505082 0.687865 Er\n0.749999 0.494918 0.312136 Er\n0.749999 0.857178 0.561445 Mn\n0.250000 0.142822 0.438556 Mn\n0.749999 0.357178 0.938556 Mn\n0.250000 0.642822 0.061444 Mn\n0.250000 0.290148 0.108782 Si\n0.749999 0.709852 0.891218 Si\n0.250000 0.790148 0.391218 Si\n0.749999 0.209852 0.608782 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Mn",
"Si"
],
"chemical_system": "Er-Mn-Si",
"density": 7.942924791300499,
"density_atomic": 0.0573352941842214,
"volume": 209.29516750090008,
"volume_molar": 10.503374658984981,
"formula_full": "Er4 Mn4 Si4",
"formula_reduced": "ErMnSi",
"formula_anonymous": "ABC",
"energy_above_hull": 2.4221952804597704,
"spacegroup": 62
},
{
"id": "jvasp-99325",
"created_at": "2022-09-04T14:36:41.968299Z",
"updated_at": "2022-09-04T14:36:41.968316Z",
"structure_string": "Rb8 Co4 Cl16\n1.0\n7.070423 0.000000 0.000000\n-0.000000 9.298940 0.000000\n0.000000 0.000000 12.391559\nRb Co Cl\n8 4 16\ndirect\n0.750000 0.978802 0.829588 Rb\n0.750000 0.478802 0.670412 Rb\n0.250000 0.521198 0.329588 Rb\n0.750000 0.631809 0.095093 Rb\n0.250000 0.368191 0.904907 Rb\n0.750000 0.131809 0.404907 Rb\n0.250000 0.868191 0.595093 Rb\n0.250000 0.021198 0.170412 Rb\n0.750000 0.228958 0.075794 Co\n0.250000 0.771042 0.924206 Co\n0.750000 0.728958 0.424206 Co\n0.250000 0.271042 0.575794 Co\n0.250000 0.511569 0.597734 Cl\n0.750000 0.488431 0.402266 Cl\n0.493776 0.826172 0.347162 Cl\n0.750000 0.314505 0.905752 Cl\n0.250000 0.685495 0.094248 Cl\n0.750000 0.814505 0.594248 Cl\n0.250000 0.185495 0.405752 Cl\n0.493776 0.326172 0.152838 Cl\n-0.006224 0.673828 0.847162 Cl\n0.006224 0.826172 0.347162 Cl\n0.506224 0.173828 0.652838 Cl\n0.506224 0.673828 0.847162 Cl\n0.006224 0.326172 0.152838 Cl\n-0.006224 0.173828 0.652838 Cl\n0.750000 0.988430 0.097734 Cl\n0.250000 0.011569 0.902266 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Co",
"Cl"
],
"chemical_system": "Cl-Co-Rb",
"density": 3.03022180278904,
"density_atomic": 0.03436791929404363,
"volume": 814.7132725853651,
"volume_molar": 17.52256430910471,
"formula_full": "Rb8 Co4 Cl16",
"formula_reduced": "Rb2CoCl4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0841510242857143,
"spacegroup": 62
}
]
}