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{
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"results": [
{
"id": "jvasp-97784",
"created_at": "2022-09-04T14:35:56.740934Z",
"updated_at": "2022-09-04T14:35:56.740957Z",
"structure_string": "Ba8 Ir6 O20\n1.0\n5.798186 0.007907 0.000000\n-2.823537 6.788276 0.000000\n0.000000 0.000000 13.281229\nBa Ir O\n8 6 20\ndirect\n0.263720 0.518350 0.387259 Ba\n0.965079 0.917038 0.362693 Ba\n0.534923 0.082963 0.862693 Ba\n0.034922 0.082963 0.637307 Ba\n0.465078 0.917038 0.137307 Ba\n0.736280 0.481651 0.612741 Ba\n0.763721 0.518350 0.112741 Ba\n0.236280 0.481651 0.887259 Ba\n0.631646 0.243565 0.349591 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.131645 0.243565 0.150409 Ir\n0.368355 0.756436 0.650409 Ir\n0.868355 0.756436 0.849591 Ir\n0.838930 0.227503 0.475391 O\n0.661071 0.772498 0.975391 O\n0.526472 0.073694 0.651290 O\n0.067551 0.766840 0.725690 O\n0.026471 0.073693 0.848710 O\n0.338930 0.227503 0.024609 O\n0.161071 0.772498 0.524609 O\n0.135347 0.787425 0.959954 O\n0.364653 0.212576 0.459954 O\n0.864653 0.212576 0.040046 O\n0.635348 0.787425 0.540046 O\n0.728107 0.465572 0.846053 O\n0.771894 0.534429 0.346053 O\n0.271893 0.534429 0.153948 O\n0.228107 0.465572 0.653948 O\n0.567551 0.766840 0.774310 O\n0.932450 0.233162 0.274310 O\n0.432449 0.233161 0.225690 O\n0.473529 0.926307 0.348710 O\n0.973529 0.926308 0.151290 O\n",
"nsites": 34,
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"formula_full": "Ba8 Ir6 O20",
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{
"id": "jvasp-50043",
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"updated_at": "2022-09-04T14:37:35.070465Z",
"structure_string": "Ba2 Ir1 O4\n1.0\n-2.025189 2.025189 6.733150\n2.025189 -2.025189 6.733150\n2.025189 2.025189 -6.733150\nBa Ir O\n2 1 4\ndirect\n0.354620 0.354620 0.000000 Ba\n0.645380 0.645380 0.000000 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 O\n0.155103 0.155103 0.000000 O\n0.844897 0.844897 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
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],
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"density_atomic": 0.0633707196885226,
"volume": 110.46110939572942,
"volume_molar": 9.503033561240589,
"formula_full": "Ba2 Ir1 O4",
"formula_reduced": "Ba2IrO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.9450210057142856,
"spacegroup": 139
},
{
"id": "jvasp-49890",
"created_at": "2022-09-04T14:37:03.649854Z",
"updated_at": "2022-09-04T14:37:03.649882Z",
"structure_string": "Ba8 Ir2 O12\n1.0\n5.157791 2.977851 4.256922\n-5.157791 2.977851 4.256922\n-0.000000 -5.955704 4.256922\nBa Ir O\n8 2 12\ndirect\n0.116593 0.750000 0.383407 Ba\n0.250000 0.616593 0.883407 Ba\n0.616593 0.883407 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.383407 0.116593 0.750000 Ba\n0.750000 0.383407 0.116593 Ba\n0.883407 0.250000 0.616593 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.561335 0.228772 0.427289 O\n0.927289 0.728772 0.061335 O\n0.771227 0.572710 0.438665 O\n0.572710 0.438665 0.771227 O\n0.427289 0.561335 0.228772 O\n0.061335 0.927289 0.728772 O\n0.228772 0.427289 0.561335 O\n0.438665 0.771228 0.572710 O\n0.271228 0.938664 0.072711 O\n0.728772 0.061335 0.927289 O\n0.072711 0.271228 0.938664 O\n0.938665 0.072710 0.271228 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Ir",
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],
"chemical_system": "Ba-Ir-O",
"density": 7.090245323129674,
"density_atomic": 0.05608012035385804,
"volume": 392.2958770627265,
"volume_molar": 10.738459051088157,
"formula_full": "Ba8 Ir2 O12",
"formula_reduced": "Ba4IrO6",
"formula_anonymous": "AB4C6",
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"spacegroup": 167
},
{
"id": "jvasp-15615",
"created_at": "2022-09-04T14:36:35.707723Z",
"updated_at": "2022-09-04T14:36:35.707751Z",
"structure_string": "Ba1 Ir1 O3\n1.0\n4.071622 -0.000000 0.000000\n-0.000000 4.071622 -0.000000\n-0.000000 0.000000 4.071622\nBa Ir O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 9.287786908834196,
"density_atomic": 0.07407431557745578,
"volume": 67.49977993076091,
"volume_molar": 8.129863520241306,
"formula_full": "Ba1 Ir1 O3",
"formula_reduced": "BaIrO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-26823",
"created_at": "2022-09-04T14:37:12.602216Z",
"updated_at": "2022-09-04T14:37:12.602238Z",
"structure_string": "Ba6 Ni2 Ir4 O18\n1.0\n2.892361 -5.009717 0.000000\n2.892361 5.009717 0.000000\n0.000000 -0.000000 14.329685\nBa Ni Ir O\n6 2 4 18\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.085277 Ba\n0.666667 0.333333 0.585278 Ba\n0.666667 0.333333 0.914723 Ba\n0.333333 0.666667 0.414723 Ba\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.656429 Ir\n0.666667 0.333333 0.156429 Ir\n0.666667 0.333333 0.343571 Ir\n0.333333 0.666667 0.843571 Ir\n0.664217 0.832108 0.918226 O\n0.335783 0.167892 0.418225 O\n0.832108 0.167892 0.081775 O\n0.832108 0.664217 0.418225 O\n0.832108 0.167892 0.418225 O\n0.167892 0.335783 0.581775 O\n0.664217 0.832108 0.581775 O\n0.335783 0.167892 0.081775 O\n0.975777 0.487889 0.250000 O\n0.167892 0.832108 0.581775 O\n0.512111 0.487889 0.250000 O\n0.487889 0.975777 0.750000 O\n0.024222 0.512111 0.750000 O\n0.167892 0.832108 0.918226 O\n0.512111 0.024222 0.250000 O\n0.487889 0.512111 0.750000 O\n0.832108 0.664217 0.081775 O\n0.167892 0.335783 0.918226 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Ni",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Ni-O",
"density": 7.990188529417673,
"density_atomic": 0.07224186100890377,
"volume": 415.2716940155032,
"volume_molar": 8.336081983350034,
"formula_full": "Ba6 Ni2 Ir4 O18",
"formula_reduced": "Ba3NiIr2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.4678836006666667,
"spacegroup": 194
},
{
"id": "jvasp-117362",
"created_at": "2022-09-04T14:38:26.328437Z",
"updated_at": "2022-09-04T14:38:26.328460Z",
"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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"elements": [
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"Nd",
"Ir",
"O"
],
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"density": 7.760086427441444,
"density_atomic": 0.06462766402405289,
"volume": 464.19749890441204,
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"formula_full": "Ba6 Nd2 Ir4 O18",
"formula_reduced": "Ba3NdIr2O9",
"formula_anonymous": "AB2C3D9",
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"spacegroup": 15
},
{
"id": "jvasp-66208",
"created_at": "2022-09-04T14:35:43.232492Z",
"updated_at": "2022-09-04T14:35:43.232518Z",
"structure_string": "Ba4 Nb1 Ir1\n1.0\n0.000000 4.735211 4.735211\n4.735211 0.000000 4.735211\n4.735211 4.735211 -0.000000\nBa Nb Ir\n4 1 1\ndirect\n0.126937 0.624354 0.624354 Ba\n0.624354 0.624354 0.624354 Ba\n0.624354 0.126937 0.624354 Ba\n0.624354 0.624354 0.126937 Ba\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.525168369245199,
"density_atomic": 0.02825551628885811,
"volume": 212.34791601971037,
"volume_molar": 21.313150672722582,
"formula_full": "Ba4 Nb1 Ir1",
"formula_reduced": "Ba4NbIr",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.9067073966666663,
"spacegroup": 216
},
{
"id": "jvasp-22442",
"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",
"nsites": 22,
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"elements": [
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"density_atomic": 0.060870156107504216,
"volume": 361.4250629018477,
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"formula_full": "Ba6 Na2 Ir2 O12",
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"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-23694",
"created_at": "2022-09-04T14:38:35.451452Z",
"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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"formula_full": "Ba6 Na2 Ir4 O18",
"formula_reduced": "Ba3NaIr2O9",
"formula_anonymous": "AB2C3D9",
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"spacegroup": 194
},
{
"id": "jvasp-65334",
"created_at": "2022-09-04T14:36:21.133101Z",
"updated_at": "2022-09-04T14:36:21.133119Z",
"structure_string": "Ba1 Mo1 Ir2\n1.0\n3.345045 0.000000 -0.000000\n0.000000 3.345045 0.000000\n-0.000000 -0.000000 7.729507\nBa Mo Ir\n1 1 2\ndirect\n0.499999 0.499999 0.767133 Ba\n0.000000 0.000000 0.399795 Mo\n0.000000 0.000000 0.065624 Ir\n0.499999 0.499999 0.267448 Ir\n",
"nsites": 4,
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"elements": [
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],
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"volume": 86.4879740444096,
"volume_molar": 13.021068843566528,
"formula_full": "Ba1 Mo1 Ir2",
"formula_reduced": "BaMoIr2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.8605410175,
"spacegroup": 99
},
{
"id": "jvasp-66597",
"created_at": "2022-09-04T14:36:16.749559Z",
"updated_at": "2022-09-04T14:36:16.749601Z",
"structure_string": "Ba4 Mo1 Ir1\n1.0\n-0.000000 4.712198 4.712198\n4.712198 0.000000 4.712198\n4.712198 4.712198 -0.000000\nBa Mo Ir\n4 1 1\ndirect\n0.126691 0.624436 0.624436 Ba\n0.624436 0.624436 0.624436 Ba\n0.624436 0.126691 0.624436 Ba\n0.624436 0.624436 0.126691 Ba\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ba-Ir-Mo",
"density": 6.645308933921945,
"density_atomic": 0.02867151640314033,
"volume": 209.26692246186298,
"volume_molar": 21.003914391289076,
"formula_full": "Ba4 Mo1 Ir1",
"formula_reduced": "Ba4MoIr",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.015630146666666,
"spacegroup": 216
},
{
"id": "jvasp-65406",
"created_at": "2022-09-04T14:35:41.329194Z",
"updated_at": "2022-09-04T14:35:41.329221Z",
"structure_string": "Ba1 Mg1 Ir2\n1.0\n3.330391 0.000000 -0.000000\n0.000000 3.330391 -0.000000\n-0.000000 -0.000000 7.450481\nBa Mg Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.814278 Ir\n0.000000 0.000000 0.185722 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.972850801354966,
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"volume": 82.63704139948985,
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"formula_full": "Ba1 Mg1 Ir2",
"formula_reduced": "BaMgIr2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.057901805,
"spacegroup": 123
}
]
}