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{
"id": "jvasp-56730",
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{
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"structure_string": "C4 O8\n1.0\n4.453982 -0.000393 0.021120\n0.000696 4.437709 0.001571\n-0.004791 -0.000944 6.981149\nC O\n4 8\ndirect\n0.150637 0.340498 0.189013 C\n0.650694 0.339787 0.689013 C\n0.650093 0.839754 0.780785 C\n0.150038 0.840465 0.280784 C\n0.318614 0.590395 0.235066 O\n0.818668 0.589830 0.734841 O\n0.910969 0.340607 0.112413 O\n0.411029 0.339763 0.612411 O\n0.409338 0.839677 0.857260 O\n0.909282 0.840521 0.357261 O\n0.318616 0.090404 0.234849 O\n0.818667 0.089840 0.735076 O\n",
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{
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"created_at": "2022-09-04T14:38:49.190248Z",
"updated_at": "2022-09-04T14:38:49.190281Z",
"structure_string": "Na6 B4 P2 O10 F8\n1.0\n6.940446 0.000893 0.000000\n-3.695055 5.875063 0.000000\n-0.000000 -0.000000 9.012267\nNa B P O F\n6 4 2 10 8\ndirect\n0.185701 0.814298 -0.000000 Na\n0.185701 0.814298 0.500000 Na\n0.806593 0.193407 -0.000000 Na\n0.806593 0.193407 0.500000 Na\n0.485444 0.514555 -0.000000 Na\n0.485444 0.514555 0.500000 Na\n0.832423 0.619055 0.750000 B\n0.380945 0.167576 0.250000 B\n0.945520 0.917725 0.250000 B\n0.082274 0.054480 0.750000 B\n0.615143 0.856285 0.750000 P\n0.143714 0.384856 0.250000 P\n0.508082 0.860185 0.894403 O\n0.139814 0.491917 0.394403 O\n0.508082 0.860185 0.605597 O\n0.139814 0.491917 0.105597 O\n0.628467 0.632967 0.750000 O\n0.874986 0.065449 0.750000 O\n0.934550 0.125014 0.250000 O\n0.042326 0.830764 0.750000 O\n0.169234 0.957673 0.250000 O\n0.367032 0.371532 0.250000 O\n0.513686 0.184411 0.379049 F\n0.823352 0.786573 0.119942 F\n0.213426 0.176648 0.880058 F\n0.823352 0.786573 0.380058 F\n0.213426 0.176648 0.619943 F\n0.513686 0.184411 0.120951 F\n0.815588 0.486314 0.879049 F\n0.815588 0.486314 0.620951 F\n",
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{
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"updated_at": "2022-09-04T14:38:52.841296Z",
"structure_string": "Sr2 La4 Mn4 O14\n1.0\n5.358649 -0.000211 -1.453666\n-0.000220 5.485541 0.000026\n-0.018072 0.000043 10.535704\nSr La Mn O\n2 4 4 14\ndirect\n0.676733 0.000087 0.364817 Sr\n0.188134 0.500021 0.364896 Sr\n0.505243 -0.000081 0.007019 La\n0.002622 0.499980 0.007304 La\n0.827923 0.499933 0.633846 La\n0.305276 0.000139 0.633805 La\n0.901437 -0.000026 0.806677 Mn\n0.096075 -0.000025 0.197086 Mn\n0.405073 0.500010 0.806681 Mn\n0.601252 0.500035 0.197072 Mn\n0.335808 0.249855 0.171093 O\n0.849307 0.750115 0.198582 O\n0.643072 0.250011 0.786303 O\n0.162717 0.749872 0.825822 O\n0.163061 0.249902 0.826099 O\n0.642719 0.750171 0.785995 O\n0.255478 0.499593 0.606248 O\n0.948448 -0.000355 0.995388 O\n0.232147 -0.000001 0.407024 O\n0.674833 0.499979 0.407045 O\n0.335623 0.749907 0.171203 O\n0.850471 0.000323 0.606227 O\n0.547082 0.500399 0.995369 O\n0.849469 0.250148 0.198394 O\n",
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{
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"created_at": "2022-09-04T14:35:46.763359Z",
"updated_at": "2022-09-04T14:35:46.763385Z",
"structure_string": "Ti6 Bi8 O24\n1.0\n5.450845 0.000000 0.000000\n0.000000 5.406039 -0.899317\n0.000000 0.006005 16.734348\nTi Bi O\n6 8 24\ndirect\n0.003678 0.327545 0.743569 Ti\n0.503677 0.083977 0.256431 Ti\n0.496322 0.827545 0.743569 Ti\n0.996322 0.583977 0.256431 Ti\n0.500000 0.965112 -0.000000 Ti\n0.000000 0.465112 -0.000000 Ti\n0.503198 0.434088 0.867752 Bi\n0.980415 0.796869 0.577840 Bi\n0.480415 0.719029 0.422160 Bi\n0.519584 0.296869 0.577840 Bi\n0.003199 0.066337 0.132248 Bi\n0.996801 0.934088 0.867752 Bi\n0.019584 0.219029 0.422160 Bi\n0.496801 0.566337 0.132248 Bi\n0.245816 -0.005741 0.502160 O\n0.924298 0.475800 0.117168 O\n0.075701 0.358632 0.882832 O\n0.254183 0.494259 0.502159 O\n0.745816 -0.007901 0.497841 O\n0.698559 0.765473 0.249766 O\n0.747908 0.675713 0.979670 O\n0.301440 0.515707 0.750234 O\n0.801440 0.265473 0.249766 O\n0.198559 0.015706 0.750234 O\n0.221071 0.825562 0.220392 O\n0.778929 0.605170 0.779608 O\n0.278929 0.325562 0.220392 O\n0.721070 0.105170 0.779608 O\n0.442906 0.135389 0.362001 O\n0.557093 0.773388 0.637999 O\n0.057093 0.635389 0.362001 O\n0.942906 0.273388 0.637999 O\n0.575701 0.975800 0.117168 O\n0.424298 0.858632 0.882832 O\n0.752090 0.175713 0.979670 O\n0.247909 0.196044 0.020330 O\n0.252091 0.696044 0.020330 O\n0.754183 0.492100 0.497840 O\n",
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{
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"structure_string": "Ta2 S6\n1.0\n0.000000 -3.335882 -3.866332\n0.000000 -3.335882 3.866332\n-5.182935 0.000000 0.000000\nTa S\n2 6\ndirect\n0.994498 0.994498 0.000000 Ta\n0.494498 0.494498 0.500000 Ta\n0.622233 0.622233 0.000000 S\n0.122233 0.122233 0.500000 S\n0.515821 0.123548 0.838518 S\n0.123548 0.515821 0.161481 S\n0.015821 0.623548 0.661481 S\n0.623548 0.015821 0.338518 S\n",
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"structure_string": "S4 Br4\n1.0\n4.128657 -0.023034 0.000000\n-1.064000 3.989266 0.000000\n0.000000 0.000000 13.989125\nS Br\n4 4\ndirect\n0.196796 0.418119 0.954386 S\n0.418119 0.196796 0.045614 S\n0.696796 0.918120 0.545614 S\n0.918119 0.696797 0.454386 S\n0.932807 0.051281 0.834838 Br\n0.051280 0.932807 0.165162 Br\n0.432807 0.551281 0.665162 Br\n0.551281 0.432807 0.334838 Br\n",
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{
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"created_at": "2022-09-04T14:36:36.670884Z",
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"structure_string": "Sr2 S6\n1.0\n5.400052 -0.006317 0.000000\n-0.677942 5.357331 0.000000\n0.000000 -0.000000 6.875470\nSr S\n2 6\ndirect\n0.001216 0.001216 0.000000 Sr\n0.501216 0.501215 0.500000 Sr\n0.537018 0.537017 0.000000 S\n0.037018 0.037018 0.500000 S\n0.191290 0.526577 0.859177 S\n0.526577 0.191289 0.140823 S\n0.691289 0.026577 0.640823 S\n0.026577 0.691289 0.359177 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"S"
],
"chemical_system": "S-Sr",
"density": 3.0695557315793995,
"density_atomic": 0.040225872083614604,
"volume": 198.8769810476944,
"volume_molar": 14.970814672413347,
"formula_full": "Sr2 S6",
"formula_reduced": "SrS3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.3545800000000003,
"spacegroup": 41
},
{
"id": "jvasp-13087",
"created_at": "2022-09-04T14:36:59.566231Z",
"updated_at": "2022-09-04T14:36:59.566259Z",
"structure_string": "Si4 C2 N8\n1.0\n4.599168 0.000000 -1.629013\n0.000000 5.490048 0.000000\n0.046795 0.000000 7.439004\nSi C N\n4 2 8\ndirect\n0.232220 0.595833 0.596298 Si\n0.635920 0.404167 0.403702 Si\n0.732220 0.904167 0.596299 Si\n0.135920 0.095833 0.403702 Si\n0.485637 0.500000 0.000000 C\n0.985637 0.000000 0.000000 C\n0.405777 0.524317 0.828828 N\n0.576949 0.475683 0.171173 N\n0.360549 0.874665 0.545597 N\n0.814952 0.125335 0.454403 N\n0.860550 0.625336 0.545597 N\n0.314952 0.374665 0.454403 N\n0.076949 0.024317 0.171172 N\n0.905777 0.975683 0.828828 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Si",
"C",
"N"
],
"chemical_system": "C-N-Si",
"density": 2.1912586219488746,
"density_atomic": 0.07436888383041433,
"volume": 188.25077477194137,
"volume_molar": 8.097661884683484,
"formula_full": "Si4 C2 N8",
"formula_reduced": "Si2CN4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 5.264772885714285,
"spacegroup": 41
}
]
}