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{
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"results": [
{
"id": "jvasp-79452",
"created_at": "2022-09-04T14:37:14.191403Z",
"updated_at": "2022-09-04T14:37:14.191430Z",
"structure_string": "Ir2 N2\n1.0\n2.749098 0.000000 0.000000\n-0.000000 2.749098 0.000000\n0.000000 0.000000 6.055650\nIr N\n2 2\ndirect\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.000000 0.000000 0.750000 N\n0.000000 0.000000 0.250000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ir",
"N"
],
"chemical_system": "Ir-N",
"density": 14.964990923200395,
"density_atomic": 0.0874014789209767,
"volume": 45.76581597225106,
"volume_molar": 6.890204644528803,
"formula_full": "Ir2 N2",
"formula_reduced": "IrN",
"formula_anonymous": "AB",
"energy_above_hull": 3.481427175,
"spacegroup": 131
},
{
"id": "jvasp-21737",
"created_at": "2022-09-04T14:37:33.190901Z",
"updated_at": "2022-09-04T14:37:33.190914Z",
"structure_string": "Na2 Nd4 Ir2 O12\n1.0\n0.000000 5.520517 0.000769\n5.988223 0.000000 0.000000\n0.000000 -5.383135 -7.955604\nNa Nd Ir O\n2 4 2 12\ndirect\n-0.000001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.775204 0.076055 0.252592 Nd\n0.224796 0.576055 0.247408 Nd\n0.775203 0.423944 0.752591 Nd\n0.224795 0.923944 0.747408 Nd\n0.500000 0.500000 -0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.149670 0.824626 0.447542 O\n0.850330 0.324627 0.052458 O\n0.615217 0.453730 0.234497 O\n0.384783 0.953730 0.265503 O\n0.384782 0.546269 0.765503 O\n0.270812 0.215672 0.934423 O\n0.729187 0.784327 0.065577 O\n0.270813 0.284327 0.434423 O\n0.149669 0.675373 0.947542 O\n0.729186 0.715672 0.565576 O\n0.615216 0.046270 0.734496 O\n0.850329 0.175373 0.552457 O\n",
"nsites": 20,
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"elements": [
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"Nd",
"Ir",
"O"
],
"chemical_system": "Ir-Na-Nd-O",
"density": 7.573452619576929,
"density_atomic": 0.0760536494132481,
"volume": 262.9722591131323,
"volume_molar": 7.918279801772377,
"formula_full": "Na2 Nd4 Ir2 O12",
"formula_reduced": "NaNd2IrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.3505424100000005,
"spacegroup": 14
},
{
"id": "jvasp-89178",
"created_at": "2022-09-04T14:36:00.092906Z",
"updated_at": "2022-09-04T14:36:00.092934Z",
"structure_string": "Na4 Ir1 O4\n1.0\n4.290662 -0.000000 1.995206\n2.145331 5.052366 0.997603\n0.014989 -0.000000 5.578873\nNa Ir O\n4 1 4\ndirect\n0.410055 0.787101 0.392788 Na\n0.589944 0.212900 0.607210 Na\n0.802844 0.607211 0.787100 Na\n0.197155 0.392789 0.212900 Na\n0.000000 0.000000 0.000000 Ir\n0.742377 0.342864 0.172380 O\n0.257622 0.657137 0.827620 O\n0.914758 0.827621 0.342864 O\n0.085242 0.172380 0.657136 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Na",
"Ir",
"O"
],
"chemical_system": "Ir-Na-O",
"density": 4.7865475832362305,
"density_atomic": 0.07451090844711303,
"volume": 120.78768314022227,
"volume_molar": 8.082226999385528,
"formula_full": "Na4 Ir1 O4",
"formula_reduced": "Na4IrO4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 1.3443156777777776,
"spacegroup": 87
},
{
"id": "jvasp-49947",
"created_at": "2022-09-04T14:36:48.835241Z",
"updated_at": "2022-09-04T14:36:48.835268Z",
"structure_string": "Na4 Ir2 O6\n1.0\n5.501519 -0.000626 -0.000098\n-2.740281 4.770483 0.000035\n-0.934253 -1.613788 5.253253\nNa Ir O\n4 2 6\ndirect\n0.500255 0.000143 0.500157 Na\n0.840995 0.659427 0.500158 Na\n0.159510 0.340917 0.500161 Na\n0.000234 0.500169 0.000153 Na\n0.667238 0.833166 0.000162 Ir\n0.333241 0.167181 0.000170 Ir\n0.564114 0.430289 0.792971 O\n0.436358 0.570054 0.207362 O\n0.706464 0.206402 0.208956 O\n0.930359 0.064044 0.792972 O\n0.070122 0.936293 0.207355 O\n0.294021 0.793952 0.791375 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Ir",
"O"
],
"chemical_system": "Ir-Na-O",
"density": 6.894417847516769,
"density_atomic": 0.08704385334109685,
"volume": 137.8615438010983,
"volume_molar": 6.918513518009329,
"formula_full": "Na4 Ir2 O6",
"formula_reduced": "Na2IrO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.6992999333333332,
"spacegroup": 12
},
{
"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,
"nelements": 4,
"elements": [
"Na",
"Pr",
"Ir",
"O"
],
"chemical_system": "Ir-Na-O-Pr",
"density": 7.385029772673294,
"density_atomic": 0.07499545313857638,
"volume": 266.6828342652195,
"volume_molar": 8.030007831104516,
"formula_full": "Na2 Pr4 Ir2 O12",
"formula_reduced": "NaPr2IrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.36474008,
"spacegroup": 14
},
{
"id": "jvasp-21781",
"created_at": "2022-09-04T14:38:36.337200Z",
"updated_at": "2022-09-04T14:38:36.337222Z",
"structure_string": "Na2 Sm4 Ir2 O12\n1.0\n0.000000 5.466014 -0.002690\n5.945628 0.000000 0.000000\n0.000000 -5.287833 -7.865945\nNa Sm Ir O\n2 4 2 12\ndirect\n-0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.778233 0.078657 0.253505 Sm\n0.221766 0.578658 0.246495 Sm\n0.778233 0.421343 0.753504 Sm\n0.221766 0.921343 0.746495 Sm\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.142837 0.825620 0.444194 O\n0.857162 0.325620 0.055806 O\n0.605931 0.448668 0.234580 O\n0.394068 0.948668 0.265420 O\n0.394068 0.551332 0.765419 O\n0.270333 0.213242 0.930140 O\n0.729667 0.786758 0.069859 O\n0.270333 0.286758 0.430141 O\n0.142837 0.674380 0.944194 O\n0.729667 0.713242 0.569859 O\n0.605931 0.051332 0.734580 O\n0.857162 0.174380 0.555805 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Sm",
"Ir",
"O"
],
"chemical_system": "Ir-Na-O-Sm",
"density": 7.947178302971763,
"density_atomic": 0.07821084215223416,
"volume": 255.71902116935183,
"volume_molar": 7.699879702456283,
"formula_full": "Na2 Sm4 Ir2 O12",
"formula_reduced": "NaSm2IrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.323094885,
"spacegroup": 14
},
{
"id": "jvasp-21401",
"created_at": "2022-09-04T14:36:49.985034Z",
"updated_at": "2022-09-04T14:36:49.985055Z",
"structure_string": "Na2 Sr6 Ir2 O12\n1.0\n6.795530 -0.001795 -0.096391\n-0.097743 6.794827 -0.096391\n-0.001769 -0.001795 6.796213\nNa Sr Ir O\n2 6 2 12\ndirect\n0.750000 0.750001 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.891388 0.608613 0.250000 Sr\n0.250000 0.891389 0.608612 Sr\n0.608612 0.250001 0.891388 Sr\n0.108612 0.391389 0.750000 Sr\n0.750000 0.108613 0.391388 Sr\n0.391388 0.750001 0.108612 Sr\n0.500000 0.500001 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.944692 0.280619 0.078053 O\n0.780618 0.444693 0.578053 O\n0.421947 0.219383 0.555308 O\n0.555309 0.421948 0.219382 O\n0.219382 0.555309 0.421947 O\n0.719382 0.921948 0.055309 O\n0.055309 0.719383 0.921947 O\n0.921947 0.055310 0.719382 O\n0.578053 0.780619 0.444692 O\n0.444692 0.578054 0.780618 O\n0.078053 0.944692 0.280618 O\n0.280618 0.078054 0.944691 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Ir",
"O"
],
"chemical_system": "Ir-Na-O-Sr",
"density": 6.07540119958892,
"density_atomic": 0.0701065936376337,
"volume": 313.80785826955724,
"volume_molar": 8.589977700424562,
"formula_full": "Na2 Sr6 Ir2 O12",
"formula_reduced": "NaSr3IrO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.6241409118181818,
"spacegroup": 167
},
{
"id": "jvasp-51121",
"created_at": "2022-09-04T14:36:59.380691Z",
"updated_at": "2022-09-04T14:36:59.380703Z",
"structure_string": "Na1 Ir1 Pb1\n1.0\n0.000000 3.224724 3.224724\n3.224724 0.000000 3.224724\n3.224724 3.224724 0.000000\nNa Ir Pb\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Na\n0.499999 0.499999 0.499999 Ir\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Ir-Na-Pb",
"density": 10.458570339369908,
"density_atomic": 0.04473151521305004,
"volume": 67.06680928896357,
"volume_molar": 13.462858862073805,
"formula_full": "Na1 Ir1 Pb1",
"formula_reduced": "NaIrPb",
"formula_anonymous": "ABC",
"energy_above_hull": 1.488646973333333,
"spacegroup": 216
},
{
"id": "jvasp-101006",
"created_at": "2022-09-04T14:36:58.264008Z",
"updated_at": "2022-09-04T14:36:58.264029Z",
"structure_string": "Nb2 Ir6\n1.0\n5.600815 0.000000 0.000000\n-2.800407 4.850448 0.000000\n0.000000 0.000000 4.494573\nNb Ir\n2 6\ndirect\n0.333333 0.666667 0.750000 Nb\n0.666666 0.333333 0.250000 Nb\n0.164061 0.328122 0.250000 Ir\n0.671878 0.835939 0.250000 Ir\n0.164061 0.835939 0.250000 Ir\n0.835938 0.671879 0.750000 Ir\n0.328121 0.164061 0.750000 Ir\n0.835938 0.164061 0.750000 Ir\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nb",
"Ir"
],
"chemical_system": "Ir-Nb",
"density": 18.211485613110618,
"density_atomic": 0.06551918214911909,
"volume": 122.10164622922665,
"volume_molar": 9.191416257751577,
"formula_full": "Nb2 Ir6",
"formula_reduced": "NbIr3",
"formula_anonymous": "AB3",
"energy_above_hull": 4.676905675,
"spacegroup": 194
},
{
"id": "jvasp-19681",
"created_at": "2022-09-04T14:37:45.851829Z",
"updated_at": "2022-09-04T14:37:45.851849Z",
"structure_string": "Nb2 Ir2\n1.0\n3.908985 0.000000 0.000000\n0.000000 4.075733 0.000000\n0.000000 0.000000 4.075733\nNb Ir\n2 2\ndirect\n0.500001 0.500000 0.000000 Nb\n0.500001 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 14.582650539018532,
"density_atomic": 0.06160054235482742,
"volume": 64.93449322182038,
"volume_molar": 9.776116459026705,
"formula_full": "Nb2 Ir2",
"formula_reduced": "NbIr",
"formula_anonymous": "AB",
"energy_above_hull": 3.098530249999999,
"spacegroup": 123
},
{
"id": "jvasp-19719",
"created_at": "2022-09-04T14:38:18.049770Z",
"updated_at": "2022-09-04T14:38:18.049793Z",
"structure_string": "Nb6 Ir2\n1.0\n5.182773 0.000000 0.000000\n-0.000000 5.182773 0.000000\n0.000000 -0.000000 5.182773\nNb Ir\n6 2\ndirect\n0.500000 0.250000 0.000000 Nb\n0.500000 0.750000 0.000000 Nb\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 8,
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],
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"density_atomic": 0.057465001734416675,
"volume": 139.21517025220373,
"volume_molar": 10.479666889826696,
"formula_full": "Nb6 Ir2",
"formula_reduced": "Nb3Ir",
"formula_anonymous": "AB3",
"energy_above_hull": 5.164989825,
"spacegroup": 223
},
{
"id": "jvasp-19676",
"created_at": "2022-09-04T14:38:16.661370Z",
"updated_at": "2022-09-04T14:38:16.661391Z",
"structure_string": "Nb1 Ir3\n1.0\n3.936190 -0.000000 -0.000000\n-0.000000 3.936190 -0.000000\n0.000000 0.000000 3.936190\nNb Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 18.230926398097633,
"density_atomic": 0.06558912396274957,
"volume": 60.985720776995656,
"volume_molar": 9.181614871728112,
"formula_full": "Nb1 Ir3",
"formula_reduced": "NbIr3",
"formula_anonymous": "AB3",
"energy_above_hull": 4.682933175,
"spacegroup": 221
}
]
}