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{
"id": "mp-771951",
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{
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"structure_string": "Ba1 La1 B12\n1.0\n4.210591 0.000000 0.000000\n0.000000 4.210591 0.000000\n0.000000 0.000000 8.434493\nBa La B\n1 1 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 La\n0.202234 0.500000 0.254322 B\n0.202234 0.500000 0.745678 B\n0.500000 0.500000 0.401000 B\n0.500000 0.500000 0.896241 B\n0.500000 0.202234 0.254322 B\n0.500000 0.202234 0.745678 B\n0.500000 0.500000 0.103759 B\n0.500000 0.500000 0.599000 B\n0.500000 0.797766 0.254322 B\n0.500000 0.797766 0.745678 B\n0.797766 0.500000 0.254322 B\n0.797766 0.500000 0.745678 B\n",
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"volume": 149.5357722200646,
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"formula_full": "Ba1 La1 B12",
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{
"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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"formula_full": "Ba2 Ir1 O4",
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},
{
"id": "mp-674187",
"created_at": "2022-09-04T14:43:19.994238Z",
"structure_string": "Ba3 Ir6 O18\n1.0\n4.761389 -6.746617 0.000000\n4.761389 6.746617 0.000000\n-4.798181 0.000000 6.720500\nBa Ir O\n3 6 18\ndirect\n0.360413 0.996804 0.993696 Ba\n0.996804 0.993696 0.360413 Ba\n0.993696 0.360413 0.996804 Ba\n0.501415 0.346305 0.838723 Ir\n0.838723 0.501415 0.346305 Ir\n0.346305 0.838723 0.501415 Ir\n0.655951 0.161845 0.500461 Ir\n0.161845 0.500461 0.655951 Ir\n0.500461 0.655951 0.161845 Ir\n0.638577 0.639682 0.006826 O\n0.718697 0.669820 0.363979 O\n0.669820 0.363979 0.718697 O\n0.687281 0.331068 0.050135 O\n0.331068 0.050135 0.687281 O\n0.641537 0.300531 0.352720 O\n0.050135 0.687281 0.331068 O\n0.998131 0.361221 0.358210 O\n0.358210 0.998131 0.361221 O\n0.006826 0.638577 0.639682 O\n0.949642 0.281169 0.639852 O\n0.363979 0.718697 0.669820 O\n0.639852 0.949642 0.281169 O\n0.281169 0.639852 0.949642 O\n0.639682 0.006826 0.638577 O\n0.352720 0.641537 0.300531 O\n0.300531 0.352720 0.641537 O\n0.361221 0.358210 0.998131 O\n",
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"formula_full": "Ba3 Ir6 O18",
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"spacegroup": 146
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{
"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",
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"formula_full": "Ba7 Ir6 O19",
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"spacegroup": 12
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{
"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",
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"formula_full": "Ba4 Ir6 O18",
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{
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"structure_string": "Ba6 Ir6 O18\n1.0\n2.911536 5.100664 0.000000\n-2.911536 5.100664 0.000000\n0.000000 3.434975 14.824392\nBa Ir O\n6 6 18\ndirect\n0.220012 0.220012 0.250486 Ba\n0.779988 0.779988 0.749514 Ba\n0.628777 0.628777 0.074351 Ba\n0.371223 0.371223 0.925649 Ba\n0.849455 0.849455 0.422352 Ba\n0.150545 0.150545 0.577648 Ba\n0.912851 0.912851 0.176298 Ir\n0.087149 0.087149 0.823702 Ir\n0.000000 0.000000 0.000000 Ir\n0.529654 0.529654 0.324924 Ir\n0.470346 0.470346 0.675076 Ir\n0.500000 0.500000 0.500000 Ir\n0.704455 0.704455 0.227997 O\n0.295545 0.295545 0.772003 O\n0.688933 0.189058 0.263631 O\n0.810942 0.311067 0.736369 O\n0.311067 0.810942 0.736369 O\n0.189058 0.688933 0.263631 O\n0.104174 0.104174 0.100756 O\n0.895826 0.895826 0.899244 O\n0.646290 0.118318 0.082535 O\n0.881682 0.353710 0.917465 O\n0.353710 0.881682 0.917465 O\n0.118318 0.646290 0.082535 O\n0.365914 0.827675 0.405064 O\n0.172325 0.634086 0.594936 O\n0.634086 0.172325 0.594936 O\n0.827675 0.365914 0.405064 O\n0.355637 0.355637 0.425700 O\n0.644363 0.644363 0.574300 O\n",
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"formula_full": "Ba6 Ir6 O18",
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{
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"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",
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{
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"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",
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"formula_full": "Ba8 Ir6 O20",
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{
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"structure_string": "Ba6 Ir6 O18\n1.0\n5.010790 2.909586 0.000000\n-5.010790 2.909586 0.000000\n0.000000 0.482537 14.616178\nBa Ir O\n6 6 18\ndirect\n0.996111 0.003889 0.750000 Ba\n0.003889 0.996111 0.250000 Ba\n0.343220 0.676542 0.904457 Ba\n0.323458 0.656780 0.595543 Ba\n0.656780 0.323458 0.095543 Ba\n0.676542 0.343220 0.404457 Ba\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.324447 0.654064 0.153255 Ir\n0.345936 0.675553 0.346745 Ir\n0.675553 0.345936 0.846745 Ir\n0.654064 0.324447 0.653255 Ir\n0.710404 0.889914 0.406794 O\n0.110086 0.289596 0.093206 O\n0.289596 0.110086 0.593206 O\n0.889914 0.710404 0.906794 O\n0.099590 0.797766 0.092435 O\n0.202234 0.900410 0.407565 O\n0.900410 0.202234 0.907565 O\n0.797766 0.099590 0.592435 O\n0.186576 0.379472 0.447109 O\n0.620528 0.813424 0.052891 O\n0.813424 0.620528 0.552891 O\n0.379472 0.186576 0.947109 O\n0.514744 0.485256 0.750000 O\n0.485256 0.514744 0.250000 O\n0.955999 0.486734 0.741616 O\n0.513266 0.044001 0.758384 O\n0.044001 0.513266 0.258384 O\n0.486734 0.955999 0.241616 O\n",
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"elements": [
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],
"chemical_system": "Ba-Ir-O",
"density": 8.826014378938,
"density_atomic": 0.07039147009012056,
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"volume_molar": 8.555213795492541,
"formula_full": "Ba6 Ir6 O18",
"formula_reduced": "BaIrO3",
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"updated_at": "2021-11-28T01:34:55.819000Z",
"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:43:24.062953Z",
"structure_string": "Ba8 Ir6 O20\n1.0\n13.365812 0.000000 0.000000\n0.000000 5.827802 0.000000\n0.000000 2.807529 6.806892\nBa Ir O\n8 6 20\ndirect\n0.637091 0.036572 0.913797 Ba\n0.137091 0.463428 0.086203 Ba\n0.362909 0.963428 0.086203 Ba\n0.862909 0.536572 0.913797 Ba\n0.613185 0.739417 0.514571 Ba\n0.113185 0.760583 0.485429 Ba\n0.886815 0.239417 0.514571 Ba\n0.386815 0.260583 0.485429 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.849051 0.868876 0.240110 Ir\n0.349051 0.631124 0.759890 Ir\n0.150949 0.131124 0.759890 Ir\n0.650949 0.368876 0.240110 Ir\n0.274614 0.932291 0.770820 O\n0.774614 0.567709 0.229180 O\n0.725386 0.067709 0.229180 O\n0.225386 0.432291 0.770820 O\n0.345631 0.769917 0.469782 O\n0.845631 0.730083 0.530218 O\n0.654369 0.230083 0.530218 O\n0.154369 0.269917 0.469782 O\n0.457558 0.365493 0.789756 O\n0.957558 0.134507 0.210244 O\n0.542442 0.634507 0.210244 O\n0.042442 0.865493 0.789756 O\n0.474820 0.835934 0.773859 O\n0.974820 0.664066 0.226141 O\n0.149974 0.974290 0.075173 O\n0.649974 0.525710 0.924827 O\n0.850026 0.025710 0.924827 O\n0.350026 0.474290 0.075173 O\n0.025180 0.335934 0.773859 O\n0.525180 0.164066 0.226141 O\n",
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"elements": [
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],
"chemical_system": "Ba-Ir-O",
"density": 8.054807999986554,
"density_atomic": 0.0641253754209333,
"volume": 530.211320819822,
"volume_molar": 9.391197666242608,
"formula_full": "Ba8 Ir6 O20",
"formula_reduced": "Ba4Ir3O10",
"formula_anonymous": "A3B4C10",
"energy": -240.30725322,
"energy_per_atom": -7.067860388823529,
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"is_magnetic": true,
"total_magnetization": 2.0128397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.361000Z",
"spacegroup": 14
},
{
"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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"Ir",
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],
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"density": 6.981963714631737,
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"volume": 398.3799001702143,
"volume_molar": 10.904999248998994,
"formula_full": "Ba8 Ir2 O12",
"formula_reduced": "Ba4IrO6",
"formula_anonymous": "AB4C6",
"energy": -147.04821201,
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"updated_at": "2021-11-28T01:35:36.371000Z",
"spacegroup": 167
}
]
}