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{
"id": "jvasp-21115",
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{
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"structure_string": "Ba6 Nd2 Ir4 O18\n1.0\n5.985205 -0.000785 0.076988\n-2.981640 5.189653 0.076988\n-0.016011 -0.027661 14.944945\nBa Nd Ir O\n6 2 4 18\ndirect\n0.997253 0.002750 0.750000 Ba\n0.002749 0.997251 0.250000 Ba\n0.328034 0.660782 0.596722 Ba\n0.671967 0.339218 0.403278 Ba\n0.339218 0.671966 0.903278 Ba\n0.660783 0.328034 0.096722 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.322504 0.654551 0.166006 Ir\n0.677497 0.345449 0.833994 Ir\n0.345449 0.677496 0.333994 Ir\n0.654552 0.322504 0.666006 Ir\n0.495227 0.982198 0.242378 O\n0.504774 0.017803 0.757622 O\n0.201678 0.383551 0.419624 O\n0.798323 0.616449 0.580376 O\n0.616449 0.798322 0.080376 O\n0.383552 0.201678 0.919624 O\n0.493487 0.506514 0.250000 O\n0.506515 0.493486 0.750000 O\n0.846085 0.199806 0.908211 O\n0.845950 0.666256 0.902177 O\n0.666257 0.845949 0.402178 O\n0.333745 0.154052 0.597822 O\n0.153916 0.800194 0.091789 O\n0.982199 0.495227 0.742378 O\n0.199806 0.846084 0.408211 O\n0.800196 0.153917 0.591789 O\n0.154052 0.333744 0.097823 O\n0.017802 0.504773 0.257622 O\n",
"nsites": 30,
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{
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"updated_at": "2022-09-04T14:36:47.704957Z",
"structure_string": "Ba6 Nd2\n1.0\n8.349926 -0.000000 0.000000\n-4.174963 7.231248 0.000000\n-0.000000 -0.000000 6.658761\nBa Nd\n6 2\ndirect\n0.828429 0.171572 0.750000 Ba\n0.343144 0.171572 0.750000 Ba\n0.828429 0.656857 0.750000 Ba\n0.171572 0.828428 0.250000 Ba\n0.656857 0.828428 0.250000 Ba\n0.171572 0.343144 0.250000 Ba\n0.666667 0.333333 0.250000 Nd\n0.333334 0.666667 0.750000 Nd\n",
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{
"id": "jvasp-98782",
"created_at": "2022-09-04T14:35:51.563034Z",
"updated_at": "2022-09-04T14:35:51.563054Z",
"structure_string": "Ba6 Nb2 Ir1 Cl2 O12\n1.0\n5.983886 -0.000000 -0.000000\n-2.991943 5.182197 0.000000\n-0.000000 0.000000 15.015355\nBa Nb Ir Cl O\n6 2 1 2 12\ndirect\n0.333334 0.666667 0.366378 Ba\n0.333334 0.666667 0.790653 Ba\n0.666668 0.333333 0.633622 Ba\n0.666668 0.333333 0.928517 Ba\n0.333334 0.666667 0.071483 Ba\n0.666668 0.333333 0.209347 Ba\n0.000000 0.000000 0.813913 Nb\n0.000000 0.000000 0.186087 Nb\n0.000000 0.000000 0.000000 Ir\n0.666668 0.333333 0.419673 Cl\n0.333334 0.666667 0.580328 Cl\n0.689207 0.844603 0.917129 O\n0.844604 0.155397 0.082872 O\n0.310795 0.155397 0.082872 O\n0.163971 0.836030 0.242406 O\n0.844604 0.689206 0.082872 O\n0.155397 0.310794 0.917129 O\n0.836030 0.672059 0.757594 O\n0.163971 0.327942 0.242406 O\n0.327942 0.163971 0.757594 O\n0.672060 0.836030 0.242406 O\n0.836030 0.163971 0.757594 O\n0.155398 0.844603 0.917129 O\n",
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{
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"updated_at": "2022-09-04T14:35:57.173709Z",
"structure_string": "Ba6 Na2 Si46\n1.0\n10.385318 0.000000 -0.000000\n-0.000000 10.385318 -0.000000\n-0.000000 -0.000000 10.385318\nBa Na Si\n6 2 46\ndirect\n0.750000 0.500000 0.000000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.750000 0.500000 Ba\n0.000000 0.250000 0.500000 Ba\n0.250000 0.500000 0.000000 Ba\n0.500000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.195411 0.500000 0.379391 Si\n0.500000 0.620609 0.195411 Si\n0.620609 0.804589 0.500000 Si\n0.379391 0.804589 0.500000 Si\n0.195411 0.500000 0.620609 Si\n0.804589 0.500000 0.620609 Si\n0.120609 0.000000 0.304589 Si\n0.304589 0.120609 0.000000 Si\n0.695411 0.879391 0.000000 Si\n0.120609 0.000000 0.695411 Si\n0.695411 0.120609 0.000000 Si\n0.879391 0.000000 0.304589 Si\n0.879391 0.000000 0.695411 Si\n0.304589 0.879391 0.000000 Si\n0.000000 0.695411 0.879391 Si\n0.000000 0.304589 0.879391 Si\n0.804589 0.500000 0.379391 Si\n0.500000 0.620609 0.804589 Si\n0.500000 0.379391 0.195411 Si\n0.315901 0.684100 0.315901 Si\n0.500000 0.379391 0.804589 Si\n0.620609 0.195411 0.500000 Si\n0.000000 0.304589 0.120609 Si\n0.000000 0.695411 0.120609 Si\n0.250000 0.000000 0.500000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.184099 0.184099 0.184099 Si\n0.684100 0.315901 0.684100 Si\n0.684100 0.684100 0.315901 Si\n0.684100 0.684100 0.684100 Si\n0.315901 0.684100 0.684100 Si\n0.184099 0.815901 0.815901 Si\n0.815901 0.184099 0.815901 Si\n0.315901 0.315901 0.315901 Si\n0.815901 0.815901 0.815901 Si\n0.815901 0.184099 0.184099 Si\n0.315901 0.315901 0.684100 Si\n0.684100 0.315901 0.315901 Si\n0.379391 0.195411 0.500000 Si\n0.184099 0.815901 0.184099 Si\n0.815901 0.815901 0.184099 Si\n0.184099 0.184099 0.815901 Si\n",
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{
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"created_at": "2022-09-04T14:38:43.735893Z",
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"structure_string": "Ba6 Na2 Sb2 O12\n1.0\n7.200651 -0.007917 -0.234166\n-0.241648 7.196600 -0.234166\n-0.007664 -0.007917 7.204453\nBa Na Sb O\n6 2 2 12\ndirect\n0.250000 0.600833 0.899166 Ba\n0.899167 0.249999 0.600833 Ba\n0.600833 0.899166 0.249999 Ba\n0.399167 0.100833 0.749999 Ba\n0.750000 0.399166 0.100833 Ba\n0.100834 0.750000 0.399166 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.749999 0.749999 Na\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.499999 Sb\n0.231748 0.417987 0.551174 O\n0.917987 0.731748 0.051174 O\n0.731748 0.051174 0.917986 O\n0.051175 0.917987 0.731747 O\n0.582013 0.448825 0.768251 O\n0.948825 0.082012 0.268251 O\n0.768252 0.582013 0.448824 O\n0.082013 0.268252 0.948824 O\n0.268252 0.948825 0.082012 O\n0.551175 0.231748 0.417986 O\n0.448825 0.768252 0.582012 O\n0.417987 0.551175 0.231747 O\n",
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{
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"created_at": "2022-09-04T14:36:50.352924Z",
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"structure_string": "Ba6 Na2 Ru2 O12\n1.0\n7.113569 -0.007397 -0.202744\n-0.208394 7.110519 -0.202744\n-0.007191 -0.007397 7.116453\nBa Na Ru O\n6 2 2 12\ndirect\n0.606785 0.249999 0.893216 Ba\n0.893216 0.606784 0.250001 Ba\n0.250001 0.893215 0.606785 Ba\n0.106785 0.393215 0.750000 Ba\n0.750000 0.106784 0.393216 Ba\n0.393216 0.750000 0.106785 Ba\n0.750001 0.749999 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.949386 0.265294 0.081637 O\n0.765295 0.449385 0.581637 O\n0.418364 0.234705 0.550614 O\n0.550614 0.418363 0.234706 O\n0.234706 0.550614 0.418364 O\n0.734706 0.918363 0.050615 O\n0.050615 0.734705 0.918364 O\n0.918364 0.050613 0.734706 O\n0.581637 0.765294 0.449386 O\n0.449386 0.581636 0.765295 O\n0.081637 0.949386 0.265295 O\n0.265294 0.081636 0.949386 O\n",
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"elements": [
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{
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"structure_string": "Ba6 Na2 N2\n1.0\n8.401882 0.000000 -0.000000\n-4.200942 7.276244 0.000000\n-0.000000 0.000000 6.939819\nBa Na N\n6 2 2\ndirect\n0.854329 0.708657 0.250000 Ba\n0.708657 0.854329 0.750000 Ba\n0.854329 0.145671 0.250000 Ba\n0.145671 0.854329 0.750000 Ba\n0.145671 0.291342 0.750000 Ba\n0.291342 0.145671 0.250000 Ba\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.250000 Na\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"updated_at": "2022-09-04T14:38:35.451479Z",
"structure_string": "Ba6 Na2 Ir4 O18\n1.0\n2.954374 -5.117126 0.000000\n2.954374 5.117126 -0.000000\n-0.000000 -0.000000 14.575988\nBa Na Ir O\n6 2 4 18\ndirect\n0.333332 0.666667 0.084028 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333332 0.584028 Ba\n0.666667 0.333332 0.915972 Ba\n0.000000 0.000000 0.750000 Ba\n0.333332 0.666667 0.415972 Ba\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.666667 0.333332 0.161268 Ir\n0.666667 0.333332 0.338732 Ir\n0.333332 0.666667 0.838732 Ir\n0.333332 0.666667 0.661268 Ir\n0.489659 0.979320 0.750000 O\n0.510340 0.020679 0.250000 O\n0.510340 0.489659 0.250000 O\n0.020679 0.510340 0.750000 O\n0.643215 0.821607 0.588184 O\n0.821607 0.178391 0.088184 O\n0.821607 0.643215 0.088184 O\n0.178392 0.356784 0.588184 O\n0.178392 0.356784 0.911817 O\n0.356784 0.178392 0.411816 O\n0.821607 0.178391 0.411816 O\n0.356784 0.178392 0.088184 O\n0.821607 0.643215 0.411816 O\n0.489659 0.510340 0.750000 O\n0.643215 0.821607 0.911817 O\n0.178391 0.821607 0.911817 O\n0.178391 0.821607 0.588184 O\n0.979320 0.489659 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:37:03.255400Z",
"updated_at": "2022-09-04T14:37:03.255429Z",
"structure_string": "Ba6 Na2 Ir2 O12\n1.0\n7.123308 -0.003472 -0.195872\n-0.201236 7.120466 -0.195872\n-0.003378 -0.003472 7.125999\nBa Na Ir O\n6 2 2 12\ndirect\n0.893404 0.606596 0.250000 Ba\n0.249999 0.893405 0.606596 Ba\n0.606595 0.250001 0.893405 Ba\n0.106595 0.393405 0.750000 Ba\n0.750000 0.106596 0.393405 Ba\n0.393404 0.750001 0.106596 Ba\n0.750000 0.750001 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500001 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.949461 0.267447 0.083238 O\n0.767446 0.449462 0.583238 O\n0.416762 0.232554 0.550539 O\n0.550539 0.416762 0.232554 O\n0.232554 0.550539 0.416762 O\n0.732554 0.916763 0.050539 O\n0.050538 0.732555 0.916762 O\n0.916762 0.050539 0.732554 O\n0.583238 0.767447 0.449462 O\n0.449461 0.583239 0.767446 O\n0.083238 0.949462 0.267446 O\n0.267446 0.083239 0.949461 O\n",
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"formula_full": "Ba6 Na2 Ir2 O12",
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{
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"structure_string": "Ba6 Na2 Bi2 O12\n1.0\n7.319448 -0.007560 -0.236069\n-0.243561 7.315398 -0.236069\n-0.007320 -0.007560 7.323250\nBa Na Bi O\n6 2 2 12\ndirect\n0.897637 0.250000 0.602363 Ba\n0.102364 0.750000 0.397636 Ba\n0.602364 0.897637 0.250000 Ba\n0.750000 0.397637 0.102363 Ba\n0.397637 0.102363 0.750000 Ba\n0.250000 0.602364 0.897636 Ba\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.417700 0.551592 0.218868 O\n0.551592 0.218868 0.417700 O\n0.281133 0.948408 0.082300 O\n0.082300 0.281132 0.948408 O\n0.781133 0.582300 0.448408 O\n0.917700 0.718868 0.051592 O\n0.051592 0.917700 0.718868 O\n0.948408 0.082300 0.281132 O\n0.718868 0.051592 0.917700 O\n0.218868 0.417700 0.551592 O\n0.582300 0.448408 0.781132 O\n0.448408 0.781133 0.582300 O\n",
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"elements": [
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"Na",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Na-O",
"density": 6.26763638689469,
"density_atomic": 0.056110796423810505,
"volume": 392.0814068264471,
"volume_molar": 10.732588278580407,
"formula_full": "Ba6 Na2 Bi2 O12",
"formula_reduced": "Ba3NaBiO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.3245502009090906,
"spacegroup": 167
},
{
"id": "jvasp-16327",
"created_at": "2022-09-04T14:37:59.564692Z",
"updated_at": "2022-09-04T14:37:59.564711Z",
"structure_string": "Ba6 N2\n1.0\n3.800257 -6.582238 0.000000\n3.800257 6.582238 0.000000\n-0.000000 -0.000000 7.047093\nBa N\n6 2\ndirect\n0.000000 0.723818 0.750000 Ba\n0.000000 0.276182 0.250000 Ba\n0.723819 0.723819 0.250000 Ba\n0.723818 0.000000 0.750000 Ba\n0.276182 0.276182 0.750000 Ba\n0.276182 0.000000 0.250000 Ba\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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"elements": [
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],
"chemical_system": "Ba-N",
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"density_atomic": 0.022691512221660305,
"volume": 352.5547315600922,
"volume_molar": 26.539177738236123,
"formula_full": "Ba6 N2",
"formula_reduced": "Ba3N",
"formula_anonymous": "AB3",
"energy_above_hull": 1.00341779,
"spacegroup": 193
}
]
}