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{
"id": "jvasp-78453",
"created_at": "2022-09-04T14:36:31.791304Z",
"updated_at": "2022-09-04T14:36:31.791323Z",
"structure_string": "Ir1 C1\n1.0\n-2.208957 -2.208956 0.000000\n-2.208956 -0.000000 -2.208956\n-0.000000 -2.208956 -2.208956\nIr C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500001 0.500001 0.500001 C\n",
"nsites": 2,
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"elements": [
"Ir",
"C"
],
"chemical_system": "C-Ir",
"density": 15.731584016286526,
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"volume": 21.557147327362188,
"volume_molar": 6.4910087794716445,
"formula_full": "Ir1 C1",
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"formula_anonymous": "AB",
"energy_above_hull": 4.24964055,
"spacegroup": 225
},
{
"id": "jvasp-36653",
"created_at": "2022-09-04T14:37:29.188504Z",
"updated_at": "2022-09-04T14:37:29.188523Z",
"structure_string": "Ir1 C1\n1.0\n2.737731 -0.000000 -0.000000\n-0.000000 2.737731 -0.000000\n0.000000 -0.000000 2.737731\nIr C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
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"elements": [
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"density": 16.526900901589464,
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"formula_full": "Ir1 C1",
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"spacegroup": 221
},
{
"id": "jvasp-3831",
"created_at": "2022-09-04T14:36:15.688729Z",
"updated_at": "2022-09-04T14:36:15.688749Z",
"structure_string": "Ir2 Cl6\n1.0\n6.015134 0.003646 -0.990845\n-3.258393 5.056156 -0.990845\n-0.001667 -0.003061 5.951171\nIr Cl\n2 6\ndirect\n0.166573 0.833429 0.000001 Ir\n0.833428 0.166573 0.000001 Ir\n0.922614 0.573222 0.231119 Cl\n0.426778 0.077387 0.768883 Cl\n0.776254 0.776255 0.767080 Cl\n0.223746 0.223746 0.232922 Cl\n0.573222 0.922615 0.231119 Cl\n0.077386 0.426779 0.768883 Cl\n",
"nsites": 8,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Ir",
"density": 5.477516122731464,
"density_atomic": 0.04419159358777356,
"volume": 181.02990524906872,
"volume_molar": 13.627344639741935,
"formula_full": "Ir2 Cl6",
"formula_reduced": "IrCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.100513325625,
"spacegroup": 12
},
{
"id": "jvasp-39875",
"created_at": "2022-09-04T14:37:49.419001Z",
"updated_at": "2022-09-04T14:37:49.419010Z",
"structure_string": "Ir2 Cl6\n1.0\n4.202246 -7.278504 -0.000000\n4.202246 7.278504 -0.000000\n0.000000 0.000000 3.404334\nIr Cl\n2 6\ndirect\n0.333334 0.666667 0.250000 Ir\n0.666667 0.333334 0.749999 Ir\n0.215349 0.784651 0.749999 Cl\n0.569305 0.784652 0.749999 Cl\n0.215349 0.430696 0.749999 Cl\n0.784651 0.215349 0.250000 Cl\n0.430696 0.215349 0.250000 Cl\n0.784652 0.569305 0.250000 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ir",
"Cl"
],
"chemical_system": "Cl-Ir",
"density": 4.761548729936576,
"density_atomic": 0.038415300221299305,
"volume": 208.2503573814168,
"volume_molar": 15.676412068389961,
"formula_full": "Ir2 Cl6",
"formula_reduced": "IrCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.228813325625,
"spacegroup": 194
},
{
"id": "jvasp-42077",
"created_at": "2022-09-04T14:37:35.723025Z",
"updated_at": "2022-09-04T14:37:35.723058Z",
"structure_string": "Ir2 Cl4\n1.0\n5.632084 0.000000 0.000000\n0.000000 5.632084 0.000000\n0.000000 0.000000 3.796308\nIr Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.304013 0.304013 0.000000 Cl\n0.695987 0.695987 0.000000 Cl\n0.195987 0.804012 0.500000 Cl\n0.804012 0.195987 0.500000 Cl\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ir",
"Cl"
],
"chemical_system": "Cl-Ir",
"density": 7.256684107914589,
"density_atomic": 0.049825488266497485,
"volume": 120.42029508889695,
"volume_molar": 12.086466123101236,
"formula_full": "Ir2 Cl4",
"formula_reduced": "IrCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4222497449999998,
"spacegroup": 136
},
{
"id": "jvasp-21948",
"created_at": "2022-09-04T14:37:30.715452Z",
"updated_at": "2022-09-04T14:37:30.715470Z",
"structure_string": "Ir2 F8\n1.0\n5.261353 -0.051685 -1.418787\n-3.007603 4.317272 -1.418787\n0.028181 0.053337 5.622496\nIr F\n2 8\ndirect\n0.745518 0.245519 0.500000 Ir\n0.995519 0.995519 -0.000001 Ir\n0.972103 0.727297 0.165720 F\n0.561576 0.806383 0.834280 F\n0.042530 0.296712 0.328439 F\n0.968274 0.714093 0.671561 F\n0.046712 0.292530 0.828439 F\n0.464091 0.218274 0.171561 F\n0.556382 0.811576 0.334279 F\n0.477297 0.222103 0.665721 F\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ir",
"F"
],
"chemical_system": "F-Ir",
"density": 6.978616347760743,
"density_atomic": 0.0783455388510556,
"volume": 127.63968627506944,
"volume_molar": 7.6866415731070825,
"formula_full": "Ir2 F8",
"formula_reduced": "IrF4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.5723964460000002,
"spacegroup": 43
},
{
"id": "jvasp-31872",
"created_at": "2022-09-04T14:38:02.984719Z",
"updated_at": "2022-09-04T14:38:02.984746Z",
"structure_string": "Ir4 F24\n1.0\n4.940801 -0.000000 0.000000\n-0.000000 8.527015 0.000000\n0.000000 0.000000 9.315857\nIr F\n4 24\ndirect\n0.589064 0.250000 0.126754 Ir\n0.910936 0.250000 0.626754 Ir\n0.410936 0.750000 0.873246 Ir\n0.089064 0.750000 0.373246 Ir\n0.931110 0.594504 0.257971 F\n0.068889 0.094504 0.742030 F\n0.103121 0.750000 0.754802 F\n0.896879 0.250000 0.245199 F\n0.568889 0.594504 0.757971 F\n0.603121 0.250000 0.745199 F\n0.068889 0.405497 0.742030 F\n0.431110 0.094504 0.242030 F\n0.251956 0.594416 0.988306 F\n0.717490 0.750000 0.992273 F\n0.782509 0.750000 0.492273 F\n0.431110 0.405497 0.242030 F\n0.396879 0.750000 0.254801 F\n0.751955 0.405585 0.511694 F\n0.248044 0.905585 0.488306 F\n0.282510 0.250000 0.007727 F\n0.568889 0.905497 0.757971 F\n0.748044 0.094416 0.011694 F\n0.217490 0.250000 0.507727 F\n0.931110 0.905497 0.257971 F\n0.251956 0.905585 0.988306 F\n0.248044 0.594416 0.488306 F\n0.748044 0.405585 0.011694 F\n0.751955 0.094416 0.511694 F\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Ir",
"F"
],
"chemical_system": "F-Ir",
"density": 5.182121549086677,
"density_atomic": 0.07134126876299311,
"volume": 392.4797033400176,
"volume_molar": 8.441314353416528,
"formula_full": "Ir4 F24",
"formula_reduced": "IrF6",
"formula_anonymous": "AB6",
"energy_above_hull": 0.3987703992857141,
"spacegroup": 62
},
{
"id": "jvasp-8001",
"created_at": "2022-09-04T14:36:43.061826Z",
"updated_at": "2022-09-04T14:36:43.061838Z",
"structure_string": "Ir2 F6\n1.0\n4.406328 -0.004793 3.160646\n1.619949 4.097745 3.160646\n-0.007057 -0.004793 5.422671\nIr F\n2 6\ndirect\n0.499999 0.500001 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.425350 0.750001 0.074650 F\n0.750000 0.074651 0.425351 F\n0.925350 0.574651 0.250000 F\n0.249999 0.925352 0.574650 F\n0.574649 0.250001 0.925351 F\n0.074649 0.425352 0.750000 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ir",
"F"
],
"chemical_system": "F-Ir",
"density": 8.437897341593683,
"density_atomic": 0.08155973675387254,
"volume": 98.08761428622624,
"volume_molar": 7.383717750553017,
"formula_full": "Ir2 F6",
"formula_reduced": "IrF3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.693315486875,
"spacegroup": 167
},
{
"id": "jvasp-28443",
"created_at": "2022-09-04T14:37:01.189279Z",
"updated_at": "2022-09-04T14:37:01.189297Z",
"structure_string": "Ir2 I6\n1.0\n6.548853 -0.000000 -2.105545\n3.274426 -5.959717 -1.052772\n0.031539 -0.000000 -6.851942\nIr I\n2 6\ndirect\n0.166607 0.666786 -0.000000 Ir\n0.833393 0.333214 0.000001 Ir\n0.571008 0.351385 0.769032 I\n0.428992 0.648615 0.230968 I\n0.077608 0.351385 0.230967 I\n0.922393 0.648615 0.769033 I\n0.219889 -0.000000 0.766717 I\n0.780110 -0.000000 0.233284 I\n",
"nsites": 8,
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"elements": [
"Ir",
"I"
],
"chemical_system": "I-Ir",
"density": 7.125569820393098,
"density_atomic": 0.029959090122965784,
"volume": 267.03080658205397,
"volume_molar": 20.101213806168293,
"formula_full": "Ir2 I6",
"formula_reduced": "IrI3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.8806124812499998,
"spacegroup": 12
},
{
"id": "jvasp-36291",
"created_at": "2022-09-04T14:37:20.023167Z",
"updated_at": "2022-09-04T14:37:20.023191Z",
"structure_string": "Ir1 N1\n1.0\n1.409745 -2.441749 0.000000\n1.409745 2.441749 0.000000\n0.000000 -0.000000 3.169987\nIr N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.666669 0.333335 0.500001 N\n",
"nsites": 2,
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"elements": [
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"N"
],
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"density": 15.691288727339272,
"density_atomic": 0.0916433459922345,
"volume": 21.82373393666216,
"volume_molar": 6.5712798837684225,
"formula_full": "Ir1 N1",
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"formula_anonymous": "AB",
"energy_above_hull": 3.969342175,
"spacegroup": 187
},
{
"id": "jvasp-9153",
"created_at": "2022-09-04T14:37:33.743532Z",
"updated_at": "2022-09-04T14:37:33.743561Z",
"structure_string": "Ir4 N8\n1.0\n0.000000 4.882553 0.001526\n4.936911 0.000000 0.000000\n0.000000 -1.517086 -4.681582\nIr N\n4 8\ndirect\n0.233395 0.499796 0.720791 Ir\n0.766603 0.999796 0.779207 Ir\n0.766603 0.500204 0.279207 Ir\n0.233395 0.000204 0.220792 Ir\n0.324697 0.913684 0.659060 N\n0.675301 0.413684 0.840939 N\n0.675302 0.086316 0.340939 N\n0.324697 0.586316 0.159060 N\n0.185789 0.402676 0.299408 N\n0.814210 0.902676 0.200591 N\n0.814210 0.597324 0.700591 N\n0.185788 0.097324 0.799408 N\n",
"nsites": 12,
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],
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"density": 12.963893218202543,
"density_atomic": 0.10634824681506899,
"volume": 112.83683896422882,
"volume_molar": 5.662661059633655,
"formula_full": "Ir4 N8",
"formula_reduced": "IrN2",
"formula_anonymous": "AB2",
"energy_above_hull": 4.5202592,
"spacegroup": 14
},
{
"id": "jvasp-36281",
"created_at": "2022-09-04T14:38:19.672133Z",
"updated_at": "2022-09-04T14:38:19.672162Z",
"structure_string": "Ir1 N1\n1.0\n2.207041 2.207041 -0.000000\n2.207041 0.000000 -2.207041\n0.000000 2.207041 -2.207041\nIr N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
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"elements": [
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],
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"density": 15.926724697846634,
"density_atomic": 0.09301838538378117,
"volume": 21.501125737113934,
"volume_molar": 6.474140284367943,
"formula_full": "Ir1 N1",
"formula_reduced": "IrN",
"formula_anonymous": "AB",
"energy_above_hull": 3.929747175,
"spacegroup": 225
}
]
}