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"results": [
{
"id": "mp-680547",
"created_at": "2022-09-04T14:46:06.227549Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n5.104136 -8.840623 0.000000\n5.104136 8.840623 0.000000\n0.000000 0.000000 30.789150\nBa Ir Pd O\n42 24 9 99\ndirect\n0.000000 0.349756 0.000000 Ba\n0.999700 0.649661 0.359521 Ba\n0.015375 0.333124 0.570632 Ba\n0.670507 0.000000 0.500000 Ba\n0.000300 0.649961 0.640479 Ba\n0.681533 0.667579 0.710677 Ba\n0.998417 0.667853 0.784373 Ba\n0.667579 0.681533 0.289323 Ba\n0.318467 0.986046 0.289323 Ba\n0.331119 0.315415 0.070304 Ba\n0.013954 0.332421 0.289323 Ba\n0.330564 0.332147 0.215627 Ba\n0.668881 0.984296 0.929696 Ba\n0.649661 0.999700 0.640479 Ba\n0.997651 0.329561 0.143709 Ba\n0.667853 0.998417 0.215627 Ba\n0.350039 0.350339 0.640479 Ba\n0.666876 0.682250 0.570632 Ba\n0.350339 0.350039 0.359521 Ba\n0.669436 0.001583 0.784373 Ba\n0.332421 0.013954 0.710677 Ba\n0.001583 0.669436 0.215627 Ba\n0.331910 0.002349 0.143709 Ba\n0.650244 0.650244 0.000000 Ba\n0.317750 0.984625 0.570632 Ba\n0.002349 0.331910 0.856291 Ba\n0.668090 0.670439 0.856291 Ba\n0.649961 0.000300 0.359521 Ba\n0.329493 0.329493 0.500000 Ba\n0.349756 0.000000 0.000000 Ba\n0.986046 0.318467 0.710677 Ba\n0.015704 0.684585 0.929696 Ba\n0.332147 0.330564 0.784373 Ba\n0.329561 0.997651 0.856291 Ba\n0.984296 0.668881 0.070304 Ba\n0.684585 0.015704 0.070304 Ba\n0.682250 0.666876 0.429368 Ba\n0.315415 0.331119 0.929696 Ba\n0.333124 0.015375 0.429368 Ba\n0.670439 0.668090 0.143709 Ba\n0.984625 0.317750 0.429368 Ba\n0.000000 0.670507 0.500000 Ba\n0.000000 0.000000 0.902876 Ir\n0.666667 0.333333 0.752882 Ir\n0.666667 0.333333 0.028259 Ir\n0.000000 0.000000 0.180600 Ir\n0.000000 0.000000 0.819400 Ir\n0.000000 0.000000 0.097124 Ir\n0.666667 0.333333 0.669935 Ir\n0.333333 0.666667 0.971741 Ir\n0.333333 0.666667 0.163041 Ir\n0.333333 0.666667 0.610246 Ir\n0.666667 0.333333 0.389754 Ir\n0.333333 0.666667 0.888599 Ir\n0.000000 0.000000 0.263581 Ir\n0.333333 0.666667 0.330065 Ir\n0.666667 0.333333 0.111401 Ir\n0.666667 0.333333 0.195309 Ir\n0.000000 0.000000 0.736419 Ir\n0.333333 0.666667 0.247118 Ir\n0.666667 0.333333 0.476953 Ir\n0.666667 0.333333 0.836959 Ir\n0.333333 0.666667 0.804691 Ir\n0.000000 0.000000 0.457076 Ir\n0.333333 0.666667 0.523047 Ir\n0.000000 0.000000 0.542924 Ir\n0.000000 0.000000 0.360293 Pd\n0.000000 0.000000 0.639707 Pd\n0.666667 0.333333 0.292365 Pd\n0.333333 0.666667 0.425975 Pd\n0.666667 0.333333 0.932912 Pd\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.707635 Pd\n0.333333 0.666667 0.067088 Pd\n0.666667 0.333333 0.574025 Pd\n0.152372 0.160311 0.418205 O\n0.000000 0.158332 0.500000 O\n0.833619 0.342788 0.070726 O\n0.184705 0.670296 0.123453 O\n0.676801 0.183403 0.989151 O\n0.847628 0.007939 0.581795 O\n0.342788 0.833619 0.929274 O\n0.340305 0.508064 0.287617 O\n0.821252 0.339056 0.516291 O\n0.676079 0.494708 0.631222 O\n0.517805 0.178748 0.516291 O\n0.491936 0.832241 0.287617 O\n0.838791 0.997823 0.859736 O\n0.509169 0.166381 0.070726 O\n0.332756 0.824968 0.206458 O\n0.832241 0.491936 0.712383 O\n0.181371 0.505292 0.368778 O\n0.660944 0.482195 0.516291 O\n0.659695 0.167759 0.712383 O\n0.179096 0.520372 0.765303 O\n0.485590 0.815295 0.123453 O\n0.494708 0.676079 0.368778 O\n0.505292 0.181371 0.631222 O\n0.175032 0.507788 0.206458 O\n0.000790 0.160644 0.220516 O\n0.161209 0.159032 0.140264 O\n0.479628 0.658724 0.765303 O\n0.327748 0.505209 0.848397 O\n0.183403 0.676801 0.010849 O\n0.658724 0.479628 0.234697 O\n0.506602 0.323199 0.989151 O\n0.657212 0.490831 0.070726 O\n0.160644 0.000790 0.779484 O\n0.493398 0.816597 0.010849 O\n0.490831 0.657212 0.929274 O\n0.007313 0.157750 0.057726 O\n0.820904 0.341276 0.234697 O\n0.182683 0.508867 0.649919 O\n0.491133 0.673816 0.649919 O\n0.007939 0.847628 0.418205 O\n0.841668 0.841668 0.500000 O\n0.177461 0.672252 0.848397 O\n0.323921 0.818629 0.368778 O\n0.159032 0.161209 0.859736 O\n0.514410 0.329704 0.876547 O\n0.326184 0.817317 0.649919 O\n0.492212 0.667244 0.206458 O\n0.505209 0.327748 0.151603 O\n0.006867 0.848414 0.697481 O\n0.818629 0.323921 0.631222 O\n0.329704 0.514410 0.123453 O\n0.840145 0.839356 0.779484 O\n0.827161 0.490381 0.433190 O\n0.158453 0.151586 0.302519 O\n0.509619 0.336781 0.433190 O\n0.667244 0.492212 0.793542 O\n0.178748 0.517805 0.483709 O\n0.339056 0.821252 0.483709 O\n0.840968 0.002177 0.140264 O\n0.663219 0.172839 0.433190 O\n0.507788 0.175032 0.793542 O\n0.336781 0.509619 0.566810 O\n0.817317 0.326184 0.350081 O\n0.158332 0.000000 0.500000 O\n0.166381 0.509169 0.929274 O\n0.673816 0.491133 0.350081 O\n0.815295 0.485590 0.876547 O\n0.849563 0.842250 0.942274 O\n0.341276 0.820904 0.765303 O\n0.508064 0.340305 0.712383 O\n0.848414 0.006867 0.302519 O\n0.159855 0.999210 0.220516 O\n0.157750 0.007313 0.942274 O\n0.841547 0.993133 0.697481 O\n0.992061 0.839689 0.581795 O\n0.824968 0.332756 0.793542 O\n0.672252 0.177461 0.151603 O\n0.323199 0.506602 0.010849 O\n0.508867 0.182683 0.350081 O\n0.670296 0.184705 0.876547 O\n0.167759 0.659695 0.287617 O\n0.494791 0.822539 0.848397 O\n0.520372 0.179096 0.234697 O\n0.839356 0.840145 0.220516 O\n0.997823 0.838791 0.140264 O\n0.150437 0.992687 0.057726 O\n0.999210 0.159855 0.779484 O\n0.490381 0.827161 0.566810 O\n0.002177 0.840968 0.859736 O\n0.993133 0.841547 0.302519 O\n0.160311 0.152372 0.581795 O\n0.822539 0.494791 0.151603 O\n0.151586 0.158453 0.697481 O\n0.842250 0.849563 0.057726 O\n0.172839 0.663219 0.566810 O\n0.482195 0.660944 0.483709 O\n0.992687 0.150437 0.942274 O\n0.816597 0.493398 0.989151 O\n0.839689 0.992061 0.418205 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Ba",
"Ir",
"Pd",
"O"
],
"chemical_system": "Ba-Ir-O-Pd",
"density": 7.722684616047156,
"density_atomic": 0.06262048754956291,
"volume": 2778.643329186512,
"volume_molar": 9.616885775974822,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1193.2787080199998,
"energy_per_atom": -6.857923609310344,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1125.26570802,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 12.5443398,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.397000Z",
"spacegroup": 150
},
{
"id": "mp-510508",
"created_at": "2022-09-04T14:46:30.102958Z",
"structure_string": "Ba4 Ir6 O18\n1.0\n-4.783652 4.783652 4.783652\n4.783652 -4.783652 4.783652\n4.783652 4.783652 -4.783652\nBa Ir O\n4 6 18\ndirect\n0.000000 0.000000 0.379823 Ba\n0.000000 0.379823 0.000000 Ba\n0.620177 0.620177 0.620177 Ba\n0.379823 0.000000 0.000000 Ba\n0.343863 0.500000 0.843863 Ir\n0.843863 0.343863 0.500000 Ir\n0.500000 0.156137 0.656137 Ir\n0.156137 0.656137 0.500000 Ir\n0.500000 0.843863 0.343863 Ir\n0.656137 0.500000 0.156137 Ir\n0.358870 0.000000 0.358870 O\n0.358870 0.358870 0.000000 O\n0.000000 0.641130 0.641130 O\n0.641130 0.641130 0.000000 O\n0.000000 0.358870 0.358870 O\n0.641130 0.000000 0.641130 O\n0.359489 0.309748 0.637990 O\n0.049740 0.328242 0.690252 O\n0.721498 0.362010 0.671758 O\n0.362010 0.671758 0.721498 O\n0.278502 0.950260 0.640511 O\n0.637990 0.359489 0.309748 O\n0.309748 0.637990 0.359489 O\n0.690252 0.049740 0.328242 O\n0.950260 0.640511 0.278502 O\n0.671758 0.721498 0.362010 O\n0.640511 0.278502 0.950260 O\n0.328242 0.690252 0.049740 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Ba-Ir-O",
"density": 7.54908293853163,
"density_atomic": 0.06394687198974808,
"volume": 437.8634814927139,
"volume_molar": 9.417412568617065,
"formula_full": "Ba4 Ir6 O18",
"formula_reduced": "Ba2(IrO3)3",
"formula_anonymous": "A2B3C9",
"energy": -202.17059364,
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"energy_uncorrected": -189.80459364,
"band_gap": 0.0,
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"total_magnetization": 0.118513,
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"updated_at": "2021-11-28T01:37:37.194000Z",
"spacegroup": 197
},
{
"id": "mp-754684",
"created_at": "2022-09-04T14:42:18.025124Z",
"structure_string": "Ba8 Ir2 O12\n1.0\n5.212804 -5.193179 0.000000\n5.212804 5.193179 0.000000\n0.039175 0.000000 7.358050\nBa Ir O\n8 2 12\ndirect\n0.750000 0.120092 0.379908 Ba\n0.620092 0.250000 0.879908 Ba\n0.879908 0.620092 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.120092 0.379908 0.750000 Ba\n0.379908 0.750000 0.120092 Ba\n0.250000 0.879908 0.620092 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.930289 0.059454 0.729433 O\n0.940546 0.270567 0.069711 O\n0.770567 0.440546 0.569711 O\n0.430289 0.229433 0.559454 O\n0.270567 0.069711 0.940546 O\n0.559454 0.430289 0.229433 O\n0.440546 0.569711 0.770567 O\n0.569711 0.770567 0.440546 O\n0.729433 0.930289 0.059454 O\n0.229433 0.559454 0.430289 O\n0.059454 0.729433 0.930289 O\n0.069711 0.940546 0.270567 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Ir-O",
"density": 6.981963714631737,
"density_atomic": 0.055223669644477905,
"volume": 398.3799001702143,
"volume_molar": 10.904999248998994,
"formula_full": "Ba8 Ir2 O12",
"formula_reduced": "Ba4IrO6",
"formula_anonymous": "AB4C6",
"energy": -147.04821201,
"energy_per_atom": -6.684009636818181,
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"updated_at": "2021-11-28T01:35:36.371000Z",
"spacegroup": 167
},
{
"id": "mp-5660",
"created_at": "2022-09-04T14:39:38.393584Z",
"structure_string": "Ba1 Ir1 O3\n1.0\n4.077295 0.000000 0.000000\n0.000000 4.077295 0.000000\n0.000000 0.000000 4.077295\nBa Ir O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"density": 9.249072757378565,
"density_atomic": 0.07376555265035738,
"volume": 67.78231600459345,
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"formula_full": "Ba1 Ir1 O3",
"formula_reduced": "BaIrO3",
"formula_anonymous": "ABC3",
"energy": -35.0006774,
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"updated_at": "2021-11-28T01:34:26.597000Z",
"spacegroup": 221
},
{
"id": "mp-28867",
"created_at": "2022-09-04T14:41:22.791626Z",
"structure_string": "Ba7 Ir6 O19\n1.0\n2.914109 7.516618 0.000000\n-2.914109 7.516618 0.000000\n0.000000 1.751391 11.058405\nBa Ir O\n7 6 19\ndirect\n0.500000 0.500000 0.500000 Ba\n0.855574 0.855574 0.945252 Ba\n0.144426 0.144426 0.054748 Ba\n0.573877 0.573877 0.837503 Ba\n0.426123 0.426123 0.162497 Ba\n0.804776 0.804776 0.589777 Ba\n0.195224 0.195224 0.410223 Ba\n0.183230 0.183230 0.734491 Ir\n0.816770 0.816770 0.265509 Ir\n0.345352 0.345352 0.781528 Ir\n0.654648 0.654648 0.218472 Ir\n0.023389 0.023389 0.677345 Ir\n0.976611 0.976611 0.322655 Ir\n0.000000 0.000000 0.500000 O\n0.702109 0.702109 0.386542 O\n0.297891 0.297891 0.613458 O\n0.057755 0.057755 0.849527 O\n0.942245 0.942245 0.150473 O\n0.397562 0.397562 0.935642 O\n0.602438 0.602438 0.064358 O\n0.822165 0.320126 0.293852 O\n0.679874 0.177835 0.706148 O\n0.177835 0.679874 0.706148 O\n0.320126 0.822165 0.293852 O\n0.527007 0.985269 0.163091 O\n0.014731 0.472993 0.836909 O\n0.642076 0.107425 0.367351 O\n0.892575 0.357924 0.632649 O\n0.357924 0.892575 0.632649 O\n0.107425 0.642076 0.367351 O\n0.985269 0.527007 0.163091 O\n0.472993 0.014731 0.836909 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Ir",
"O"
],
"chemical_system": "Ba-Ir-O",
"density": 8.290080046735163,
"density_atomic": 0.06605401480486706,
"volume": 484.4520063546863,
"volume_molar": 9.11699429291355,
"formula_full": "Ba7 Ir6 O19",
"formula_reduced": "Ba7Ir6O19",
"formula_anonymous": "A6B7C19",
"energy": -227.07531495,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:16.288000Z",
"spacegroup": 12
},
{
"id": "mp-17689",
"created_at": "2022-09-04T14:40:52.390613Z",
"structure_string": "Ba8 Ir6 O20\n1.0\n2.919260 -6.703690 0.000000\n2.919260 6.703690 0.000000\n0.000000 0.000000 13.517523\nBa Ir O\n8 6 20\ndirect\n0.242698 0.757302 0.879184 Ba\n0.757302 0.242698 0.120816 Ba\n0.257302 0.742698 0.379184 Ba\n0.742698 0.257302 0.620816 Ba\n0.539327 0.460673 0.860330 Ba\n0.460673 0.539327 0.139670 Ba\n0.039327 0.960673 0.639670 Ba\n0.960673 0.039327 0.360330 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.879538 0.120462 0.850447 Ir\n0.120462 0.879538 0.149553 Ir\n0.620462 0.379538 0.350447 Ir\n0.379538 0.620462 0.649553 Ir\n0.147837 0.352163 0.750000 O\n0.352163 0.147837 0.250000 O\n0.852163 0.647837 0.250000 O\n0.647837 0.852163 0.750000 O\n0.231443 0.768557 0.664478 O\n0.768557 0.231443 0.335522 O\n0.268557 0.731443 0.164478 O\n0.731443 0.268557 0.835522 O\n0.384239 0.159014 0.466058 O\n0.159014 0.384239 0.533942 O\n0.115761 0.340986 0.966058 O\n0.340986 0.115761 0.033942 O\n0.615761 0.840986 0.533942 O\n0.840986 0.615761 0.466058 O\n0.040210 0.959790 0.853010 O\n0.959790 0.040210 0.146990 O\n0.459790 0.540210 0.353010 O\n0.540210 0.459790 0.646990 O\n0.659014 0.884239 0.966058 O\n0.884239 0.659014 0.033942 O\n",
"nsites": 34,
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"elements": [
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"Ir",
"O"
],
"chemical_system": "Ba-Ir-O",
"density": 8.072171433955333,
"density_atomic": 0.06426360797990262,
"volume": 529.0708235776762,
"volume_molar": 9.370996975276155,
"formula_full": "Ba8 Ir6 O20",
"formula_reduced": "Ba4Ir3O10",
"formula_anonymous": "A3B4C10",
"energy": -240.17600565,
"energy_per_atom": -7.064000166176471,
"energy_above_hull": null,
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"energy_uncorrected": -226.43600565,
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"updated_at": "2021-11-28T01:35:00.511000Z",
"spacegroup": 64
},
{
"id": "mp-755117",
"created_at": "2022-09-04T14:39:30.101960Z",
"structure_string": "Ba2 Ir1 O4\n1.0\n-2.031498 2.031498 6.745486\n2.031498 -2.031498 6.745486\n2.031498 2.031498 -6.745486\nBa Ir O\n2 1 4\ndirect\n0.354761 0.354761 0.000000 Ba\n0.645239 0.645239 0.000000 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 O\n0.154727 0.154727 0.000000 O\n0.845273 0.845273 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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"O"
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"density": 7.91644321627311,
"density_atomic": 0.062862551615208,
"volume": 111.35405452276498,
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