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{
"id": "jvasp-43509",
"created_at": "2022-09-04T14:37:09.875919Z",
"updated_at": "2022-09-04T14:37:09.875938Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n-3.847129 -0.000569 0.000840\n1.922661 7.548528 -0.005274\n-0.001983 -1.440141 -9.184029\nSr Ti N O\n2 6 2 11\ndirect\n0.553896 0.111131 0.754208 Sr\n0.455087 0.913520 0.221582 Sr\n0.120279 0.243891 0.085002 Ti\n0.164483 0.332331 0.439723 Ti\n0.241023 0.485383 0.755439 Ti\n0.766506 0.536331 0.234267 Ti\n0.833280 0.669888 0.565646 Ti\n0.886006 0.775352 0.892447 Ti\n0.293953 0.591237 0.580533 N\n0.932151 0.867636 0.716414 N\n0.833902 0.671136 0.096063 O\n0.357413 0.718154 0.893970 O\n0.237543 0.478413 0.241290 O\n0.753654 0.510639 0.767961 O\n0.065214 0.133777 0.299081 O\n0.636357 0.276048 0.116161 O\n0.151498 0.306334 0.903479 O\n0.122152 0.247669 0.616552 O\n0.872465 0.748208 0.382137 O\n0.696847 0.397040 0.427168 O\n0.996543 -0.003593 0.019527 O\n",
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{
"id": "jvasp-117252",
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"updated_at": "2022-09-04T14:38:46.922070Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.724759 0.029874 -0.021936\n2.831819 4.714080 -1.662303\n0.039490 -0.002534 9.915199\nLi Ti Fe O\n4 2 6 16\ndirect\n0.314744 0.370402 0.561739 Li\n0.814860 0.370430 0.061746 Li\n0.185172 0.629599 0.938258 Li\n0.685231 0.629567 0.438256 Li\n0.749903 0.500037 0.749989 Ti\n0.250123 0.499962 0.250002 Ti\n0.500012 0.000001 0.000002 Fe\n0.250049 0.999991 0.249998 Fe\n0.749944 0.000019 0.750005 Fe\n0.750086 0.999962 0.250002 Fe\n0.249911 0.000034 0.750002 Fe\n-0.000020 -0.000006 0.499998 Fe\n0.113458 0.231962 0.628815 O\n0.345520 0.768014 0.371170 O\n0.845478 0.767996 0.871146 O\n0.886526 0.768009 0.371174 O\n0.386410 0.768115 0.871200 O\n0.613618 0.231895 0.128807 O\n0.154541 0.232003 0.128855 O\n0.604372 0.791431 0.131911 O\n0.384071 0.231920 0.358324 O\n0.883914 0.231998 0.858330 O\n0.895741 0.208561 0.368092 O\n0.395625 0.208573 0.868097 O\n0.615923 0.768083 0.641677 O\n0.104251 0.791438 0.631904 O\n0.654455 0.231996 0.628834 O\n0.116086 0.768008 0.141670 O\n",
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"volume": 266.72055889944545,
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"formula_full": "Li4 Ti2 Fe6 O16",
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{
"id": "jvasp-21738",
"created_at": "2022-09-04T14:37:34.438779Z",
"updated_at": "2022-09-04T14:37:34.438806Z",
"structure_string": "Na2 Pr4 Ir2 O12\n1.0\n0.000000 5.551940 -0.001057\n6.007028 0.000000 0.000000\n0.000000 -5.435165 -7.995294\nNa Pr Ir O\n2 4 2 12\ndirect\n-0.000001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.773737 0.425531 0.752232 Pr\n0.773737 0.074469 0.252232 Pr\n0.226262 0.925532 0.747768 Pr\n0.226263 0.574469 0.247768 Pr\n0.500000 0.000000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.153048 0.823652 0.449036 O\n0.846951 0.323652 0.050965 O\n0.620493 0.457200 0.234518 O\n0.379507 0.957200 0.265482 O\n0.379506 0.542800 0.765482 O\n0.271505 0.216759 0.937061 O\n0.728494 0.783241 0.062939 O\n0.271506 0.283241 0.437061 O\n0.153048 0.676349 0.949035 O\n0.728493 0.716759 0.562939 O\n0.620492 0.042800 0.734518 O\n0.846951 0.176348 0.550964 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 266.6828342652195,
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"formula_full": "Na2 Pr4 Ir2 O12",
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"spacegroup": 14
},
{
"id": "jvasp-22401",
"created_at": "2022-09-04T14:36:50.176253Z",
"updated_at": "2022-09-04T14:36:50.176274Z",
"structure_string": "Sr6 Mn2 N6\n1.0\n3.828586 -6.631307 0.000000\n3.828586 6.631307 -0.000000\n-0.000000 0.000000 5.251895\nSr Mn N\n6 2 6\ndirect\n0.639585 0.727626 0.750001 Sr\n0.911960 0.639585 0.250000 Sr\n0.727626 0.088041 0.250000 Sr\n0.272375 0.911960 0.750001 Sr\n0.088041 0.360416 0.750001 Sr\n0.360416 0.272375 0.250000 Sr\n0.333333 0.666668 0.250000 Mn\n0.666668 0.333333 0.750001 Mn\n0.881850 0.570622 0.750001 N\n0.311230 0.881850 0.250000 N\n0.570622 0.688771 0.250000 N\n0.429379 0.311230 0.750001 N\n0.688771 0.118151 0.750001 N\n0.118151 0.429379 0.250000 N\n",
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"density_atomic": 0.05249820616607121,
"volume": 266.6757785154188,
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"formula_full": "Sr6 Mn2 N6",
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"spacegroup": 176
},
{
"id": "jvasp-21663",
"created_at": "2022-09-04T14:38:34.039446Z",
"updated_at": "2022-09-04T14:38:34.039474Z",
"structure_string": "Sm4 Sb4 Ir4\n1.0\n4.569605 -0.000000 0.000000\n-0.000000 7.296096 0.000000\n0.000000 0.000000 7.998580\nSm Sb Ir\n4 4 4\ndirect\n0.749999 0.487608 0.808401 Sm\n0.250000 0.012392 0.308401 Sm\n0.749999 0.987609 0.691599 Sm\n0.250000 0.512392 0.191599 Sm\n0.250000 0.677117 0.587665 Sb\n0.250000 0.177116 0.912335 Sb\n0.749999 0.322884 0.412335 Sb\n0.749999 0.822884 0.087665 Sb\n0.250000 0.791404 0.910931 Ir\n0.250000 0.291403 0.589069 Ir\n0.749999 0.708597 0.410931 Ir\n0.749999 0.208597 0.089069 Ir\n",
"nsites": 12,
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"elements": [
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"density": 11.565390109013467,
"density_atomic": 0.0449986155776041,
"volume": 266.67487090363784,
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"formula_full": "Sm4 Sb4 Ir4",
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"spacegroup": 62
},
{
"id": "jvasp-52477",
"created_at": "2022-09-04T14:35:45.117537Z",
"updated_at": "2022-09-04T14:35:45.117564Z",
"structure_string": "Na8 Ti4 O12\n1.0\n5.343772 0.000000 -0.013129\n-2.671886 4.629716 0.006566\n-1.810524 -0.000000 10.783011\nNa Ti O\n8 4 12\ndirect\n0.157774 0.842335 0.499715 Na\n-0.000000 0.500000 0.000000 Na\n0.085069 0.170139 0.250000 Na\n0.684562 0.842335 0.000285 Na\n0.500000 0.500000 0.500000 Na\n0.315438 0.157665 0.999715 Na\n0.914931 0.829862 0.750000 Na\n0.842226 0.157665 0.500285 Na\n0.581916 0.163832 0.750000 Ti\n0.750122 0.500244 0.250000 Ti\n0.249879 0.499757 0.750000 Ti\n0.418084 0.836169 0.250000 Ti\n0.674577 0.171502 0.147953 O\n0.050945 0.795800 0.146836 O\n0.325423 0.828499 0.852047 O\n0.120093 0.547803 0.351569 O\n0.503076 0.828499 0.647953 O\n0.255146 0.204201 0.646836 O\n0.572290 0.452197 0.851569 O\n0.427710 0.547803 0.148432 O\n0.744854 0.795800 0.353164 O\n0.496924 0.171502 0.352047 O\n0.879908 0.452197 0.648431 O\n0.949055 0.204201 0.853164 O\n",
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"elements": [
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"volume": 266.6632242573024,
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"formula_full": "Na8 Ti4 O12",
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"spacegroup": 15
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{
"id": "jvasp-98210",
"created_at": "2022-09-04T14:35:49.115197Z",
"updated_at": "2022-09-04T14:35:49.115223Z",
"structure_string": "Ce4 Ge4 Au4\n1.0\n4.534920 -0.000000 0.000000\n0.000000 7.436403 0.000000\n0.000000 0.000000 7.906824\nCe Ge Au\n4 4 4\ndirect\n0.750000 0.502924 0.211061 Ce\n0.250000 0.997076 0.711061 Ce\n0.750000 0.002924 0.288939 Ce\n0.250000 0.497076 0.788939 Ce\n0.250000 0.718653 0.406895 Ge\n0.250000 0.218653 0.093104 Ge\n0.750000 0.281347 0.593104 Ge\n0.750000 0.781347 0.906895 Ge\n0.250000 0.801480 0.078810 Au\n0.250000 0.301480 0.421190 Au\n0.750000 0.698520 0.578810 Au\n0.750000 0.198520 0.921189 Au\n",
"nsites": 12,
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],
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"density": 10.206206628831193,
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"volume": 266.6457213869394,
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{
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"created_at": "2022-09-04T14:37:59.669336Z",
"updated_at": "2022-09-04T14:37:59.669352Z",
"structure_string": "Ba2 Tl6\n1.0\n3.802894 -6.586806 -0.000000\n3.802894 6.586806 -0.000000\n-0.000000 -0.000000 5.321935\nBa Tl\n2 6\ndirect\n0.333332 0.666667 0.750001 Ba\n0.666667 0.333332 0.250000 Ba\n0.697008 0.848503 0.250000 Tl\n0.151495 0.848504 0.250000 Tl\n0.151496 0.302991 0.250000 Tl\n0.302991 0.151496 0.750001 Tl\n0.848504 0.151495 0.750001 Tl\n0.848503 0.697008 0.750001 Tl\n",
"nsites": 8,
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"density": 9.348195103057167,
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"volume": 266.6175015160551,
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"formula_full": "Ba2 Tl6",
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{
"id": "jvasp-107240",
"created_at": "2022-09-04T14:36:56.145331Z",
"updated_at": "2022-09-04T14:36:56.145362Z",
"structure_string": "Yb6 Mg2\n1.0\n7.225590 0.000000 0.000000\n-3.612796 6.257545 0.000000\n-0.000000 -0.000000 5.896482\nYb Mg\n6 2\ndirect\n0.169402 0.338805 0.250000 Yb\n0.169402 0.830597 0.250000 Yb\n0.661193 0.830597 0.250000 Yb\n0.338805 0.169403 0.750000 Yb\n0.830597 0.169403 0.750000 Yb\n0.830596 0.661194 0.750000 Yb\n0.666666 0.333333 0.250000 Mg\n0.333333 0.666666 0.750000 Mg\n",
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],
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"volume": 266.60621755044474,
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{
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"created_at": "2022-09-04T14:36:00.634134Z",
"updated_at": "2022-09-04T14:36:00.634152Z",
"structure_string": "Si2 Br6\n1.0\n-3.130079 -5.699971 1.032294\n-3.130079 5.699971 1.032294\n-0.030710 0.000000 -7.461298\nSi Br\n2 6\ndirect\n0.450920 0.450920 0.334870 Si\n0.549081 0.549081 0.665131 Si\n0.746292 0.746292 0.250907 Br\n0.253709 0.253709 0.749094 Br\n0.099224 0.419735 0.229070 Br\n0.419735 0.099224 0.229070 Br\n0.900776 0.580265 0.770932 Br\n0.580265 0.900776 0.770932 Br\n",
"nsites": 8,
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"spacegroup": 12
},
{
"id": "jvasp-44453",
"created_at": "2022-09-04T14:38:06.226515Z",
"updated_at": "2022-09-04T14:38:06.226537Z",
"structure_string": "Li4 Fe2 Si2 C2 O14\n1.0\n0.000000 5.127399 -0.022356\n6.155897 0.000000 0.000000\n0.000000 -0.376353 -8.444556\nLi Fe Si C O\n4 2 2 2 14\ndirect\n0.780593 0.476216 0.214714 Li\n0.780593 0.023784 0.214714 Li\n0.219407 0.523784 0.785287 Li\n0.219407 0.976216 0.785287 Li\n0.208070 0.250000 0.346003 Fe\n0.791930 0.750000 0.653998 Fe\n0.295087 0.750000 0.435559 Si\n0.704914 0.250000 0.564442 Si\n0.275231 0.250000 0.047070 C\n0.724769 0.750000 0.952931 C\n0.520990 0.750000 0.856985 O\n0.801934 0.042549 0.673501 O\n0.801934 0.457452 0.673501 O\n0.175785 0.750000 0.610960 O\n0.381718 0.250000 0.539047 O\n0.618282 0.750000 0.460954 O\n0.051051 0.250000 0.117981 O\n0.198067 0.542549 0.326500 O\n0.198067 0.957452 0.326500 O\n0.479010 0.250000 0.143016 O\n0.948950 0.750000 0.882020 O\n0.715735 0.750000 0.102496 O\n0.824216 0.250000 0.389041 O\n0.284266 0.250000 0.897505 O\n",
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"elements": [
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{
"id": "jvasp-43763",
"created_at": "2022-09-04T14:36:12.607249Z",
"updated_at": "2022-09-04T14:36:12.607279Z",
"structure_string": "Mn4 P4 O16\n1.0\n4.761225 -0.000000 0.000000\n-0.000000 6.539136 0.000000\n0.000000 0.000000 8.561812\nMn P O\n4 4 16\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.537441 0.250000 0.179107 P\n0.962558 0.250000 0.679107 P\n0.037441 0.750000 0.320892 P\n0.462559 0.750000 0.820892 P\n0.770084 0.750000 0.873919 O\n0.428524 0.750000 0.635656 O\n0.729915 0.750000 0.373919 O\n0.071476 0.750000 0.135657 O\n0.314016 0.553965 0.876310 O\n0.185983 0.553965 0.376310 O\n0.814016 0.446036 0.623690 O\n0.571475 0.250000 0.364343 O\n0.928523 0.250000 0.864343 O\n0.270084 0.250000 0.626081 O\n0.185983 0.946036 0.376310 O\n0.229916 0.250000 0.126081 O\n0.814016 0.053965 0.623690 O\n0.685983 0.053965 0.123690 O\n0.685983 0.446036 0.123690 O\n0.314016 0.946036 0.876310 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Mn4 P4 O16",
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}
]
}