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{
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{
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{
"id": "mp-4900",
"created_at": "2022-09-04T14:41:12.656388Z",
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"formula_full": "Ba2 Ce2 O6",
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"updated_at": "2021-11-28T01:35:13.490000Z",
"spacegroup": 167
},
{
"id": "mp-778873",
"created_at": "2022-09-04T14:40:16.308234Z",
"structure_string": "Ba4 Ce8 O16\n1.0\n3.640314 0.000000 0.000000\n0.000000 10.635894 0.000000\n0.000000 0.000000 12.578925\nBa Ce O\n4 8 16\ndirect\n0.250000 0.250120 0.353249 Ba\n0.250000 0.750120 0.146751 Ba\n0.750000 0.749880 0.646751 Ba\n0.750000 0.249880 0.853249 Ba\n0.250000 0.076090 0.611940 Ce\n0.250000 0.576090 0.888060 Ce\n0.750000 0.923910 0.388060 Ce\n0.750000 0.423910 0.111940 Ce\n0.250000 0.581731 0.389192 Ce\n0.250000 0.081731 0.110808 Ce\n0.750000 0.418269 0.610808 Ce\n0.750000 0.918269 0.889192 Ce\n0.250000 0.285011 0.674053 O\n0.250000 0.785011 0.825947 O\n0.750000 0.714989 0.325947 O\n0.750000 0.214989 0.174053 O\n0.250000 0.377911 0.985135 O\n0.250000 0.877911 0.514865 O\n0.750000 0.622089 0.014865 O\n0.750000 0.122089 0.485135 O\n0.250000 0.487650 0.216256 O\n0.250000 0.987650 0.283744 O\n0.750000 0.512350 0.783744 O\n0.750000 0.012350 0.716256 O\n0.250000 0.066591 0.923719 O\n0.250000 0.566591 0.576281 O\n0.750000 0.933409 0.076281 O\n0.750000 0.433409 0.423719 O\n",
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"formula_full": "Ba4 Ce8 O16",
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"updated_at": "2021-11-28T01:34:53.839000Z",
"spacegroup": 62
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{
"id": "mp-1178568",
"created_at": "2022-09-04T14:46:41.243768Z",
"structure_string": "Ba3 Ce2 O6\n1.0\n-2.263844 2.263844 10.999186\n2.263844 -2.263844 10.999186\n2.263844 2.263844 -10.999186\nBa Ce O\n3 2 6\ndirect\n0.684224 0.684224 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.315776 0.315776 0.000000 Ba\n0.900473 0.900473 0.000000 Ce\n0.099527 0.099527 0.000000 Ce\n0.086832 0.586832 0.500000 O\n0.413168 0.913168 0.500000 O\n0.799462 0.799462 0.000000 O\n0.200538 0.200538 0.000000 O\n0.586832 0.086832 0.500000 O\n0.913168 0.413168 0.500000 O\n",
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"volume": 225.482857912463,
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"formula_full": "Ba3 Ce2 O6",
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"formula_anonymous": "A2B3C6",
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"updated_at": "2021-11-28T01:37:43.007000Z",
"spacegroup": 139
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{
"id": "mp-770465",
"created_at": "2022-09-04T14:47:29.990138Z",
"structure_string": "Ba8 Ce4 O14\n1.0\n3.104142 -7.120828 0.000000\n3.104142 7.120828 0.000000\n0.000000 0.000000 12.261844\nBa Ce O\n8 4 14\ndirect\n0.628702 0.937357 0.880292 Ba\n0.562643 0.871298 0.380292 Ba\n0.937357 0.628702 0.880292 Ba\n0.128702 0.437357 0.619708 Ba\n0.871298 0.562643 0.380292 Ba\n0.062643 0.371298 0.119708 Ba\n0.437357 0.128702 0.619708 Ba\n0.371298 0.062643 0.119708 Ba\n0.768687 0.768687 0.630869 Ce\n0.731313 0.731313 0.130869 Ce\n0.268687 0.268687 0.869131 Ce\n0.231313 0.231313 0.369131 Ce\n0.596487 0.920117 0.617728 O\n0.579883 0.903513 0.117728 O\n0.000000 0.000000 0.000000 O\n0.901400 0.901400 0.289498 O\n0.096487 0.420117 0.882272 O\n0.920117 0.596487 0.617728 O\n0.079883 0.403513 0.382272 O\n0.903513 0.579883 0.117728 O\n0.598600 0.598600 0.789498 O\n0.500000 0.500000 0.500000 O\n0.401400 0.401400 0.210502 O\n0.420117 0.096487 0.882272 O\n0.403513 0.079883 0.382272 O\n0.098600 0.098600 0.710502 O\n",
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"spacegroup": 64
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{
"id": "mp-778589",
"created_at": "2022-09-04T14:45:09.562907Z",
"structure_string": "Ba24 Ce12 O42\n1.0\n11.379336 0.000000 0.000000\n0.000000 7.866913 0.000000\n0.000000 0.423796 19.193173\nBa Ce O\n24 12 42\ndirect\n0.599133 0.163305 0.085761 Ba\n0.247834 0.025604 0.089119 Ba\n0.900867 0.663305 0.085761 Ba\n0.252166 0.525604 0.089119 Ba\n0.055764 0.301336 0.248851 Ba\n0.728093 0.468704 0.254145 Ba\n0.444236 0.801336 0.248851 Ba\n0.771907 0.968704 0.254145 Ba\n0.220770 0.983932 0.419682 Ba\n0.554841 0.167227 0.410151 Ba\n0.279230 0.483932 0.419682 Ba\n0.945159 0.667227 0.410151 Ba\n0.054841 0.332773 0.589849 Ba\n0.720770 0.516068 0.580318 Ba\n0.445159 0.832773 0.589849 Ba\n0.779230 0.016068 0.580318 Ba\n0.228093 0.031296 0.745855 Ba\n0.555764 0.198664 0.751149 Ba\n0.271907 0.531296 0.745855 Ba\n0.944236 0.698664 0.751149 Ba\n0.747834 0.474396 0.910881 Ba\n0.099133 0.336695 0.914239 Ba\n0.752166 0.974396 0.910881 Ba\n0.400867 0.836695 0.914239 Ba\n0.924748 0.173844 0.081286 Ce\n0.575252 0.673844 0.081286 Ce\n0.422448 0.310713 0.240843 Ce\n0.077552 0.810713 0.240843 Ce\n0.920238 0.177503 0.417056 Ce\n0.579762 0.677503 0.417056 Ce\n0.420238 0.322497 0.582944 Ce\n0.079762 0.822497 0.582944 Ce\n0.922448 0.189287 0.759157 Ce\n0.577552 0.689287 0.759157 Ce\n0.424748 0.326156 0.918714 Ce\n0.075252 0.826156 0.918714 Ce\n0.791542 0.213409 0.002393 O\n0.708458 0.713409 0.002393 O\n0.040919 0.388062 0.078085 O\n0.459081 0.888062 0.078085 O\n0.805693 0.235285 0.162574 O\n0.495096 0.448209 0.147928 O\n0.694307 0.735285 0.162574 O\n0.004904 0.948209 0.147928 O\n0.255710 0.245169 0.195673 O\n0.543631 0.100214 0.237591 O\n0.244290 0.745169 0.195673 O\n0.956369 0.600214 0.237591 O\n0.499054 0.470498 0.331490 O\n0.767544 0.216266 0.349906 O\n0.000946 0.970498 0.331490 O\n0.732456 0.716266 0.349906 O\n0.062778 0.355296 0.389932 O\n0.437222 0.855296 0.389932 O\n0.346425 0.189672 0.489474 O\n0.846425 0.310328 0.510526 O\n0.500000 0.500000 0.500000 O\n0.153575 0.689672 0.489474 O\n0.653575 0.810328 0.510526 O\n0.000000 0.000000 0.500000 O\n0.562778 0.144704 0.610068 O\n0.937222 0.644704 0.610068 O\n0.267544 0.283734 0.650094 O\n0.999054 0.029502 0.668510 O\n0.232456 0.783734 0.650094 O\n0.500946 0.529502 0.668510 O\n0.043631 0.399786 0.762409 O\n0.755710 0.254831 0.804327 O\n0.456369 0.899786 0.762409 O\n0.744290 0.754831 0.804327 O\n0.995096 0.051791 0.852072 O\n0.305693 0.264715 0.837426 O\n0.504904 0.551791 0.852072 O\n0.194307 0.764715 0.837426 O\n0.540919 0.111938 0.921915 O\n0.959081 0.611938 0.921915 O\n0.291542 0.286591 0.997607 O\n0.208458 0.786591 0.997607 O\n",
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"formula_full": "Ba24 Ce12 O42",
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"spacegroup": 14
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{
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"structure_string": "Ba2 Ce2 N4\n1.0\n1.849000 -3.202561 0.000000\n1.849000 3.202561 0.000000\n0.000000 0.000000 12.695403\nBa Ce N\n2 2 4\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.333333 0.666667 0.404179 N\n0.666667 0.333333 0.904179 N\n0.333333 0.666667 0.095821 N\n0.666667 0.333333 0.595821 N\n",
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{
"id": "mp-1099105",
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"structure_string": "Ba1 Ce1 Mg14\n1.0\n3.509662 -5.684498 0.000000\n3.509662 5.684498 0.000000\n0.000000 0.000000 10.620713\nBa Ce Mg\n1 1 14\ndirect\n0.340600 0.659400 0.500000 Ba\n0.844766 0.155234 0.500000 Ce\n0.831807 0.168193 0.000000 Mg\n0.333967 0.666033 0.000000 Mg\n0.339404 0.164367 0.500000 Mg\n0.338692 0.167689 0.000000 Mg\n0.835633 0.660596 0.500000 Mg\n0.832311 0.661308 0.000000 Mg\n0.154980 0.320705 0.227295 Mg\n0.154980 0.320705 0.772705 Mg\n0.679295 0.845020 0.227295 Mg\n0.679295 0.845020 0.772705 Mg\n0.662418 0.337582 0.249416 Mg\n0.662418 0.337582 0.750584 Mg\n0.154721 0.845279 0.235506 Mg\n0.154721 0.845279 0.764494 Mg\n",
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{
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"structure_string": "Ba2 Ce2 Mg12\n1.0\n5.402069 0.000000 0.000000\n0.000000 7.051890 0.000000\n0.000000 0.000000 11.994410\nBa Ce Mg\n2 2 12\ndirect\n0.500000 0.500000 0.834478 Ba\n0.500000 0.000000 0.334478 Ba\n0.500000 0.500000 0.339086 Ce\n0.500000 0.000000 0.839086 Ce\n0.500000 0.253139 0.082447 Mg\n0.500000 0.746861 0.082447 Mg\n0.000000 0.234450 0.926979 Mg\n0.000000 0.765550 0.926979 Mg\n0.000000 0.500000 0.160497 Mg\n0.000000 0.500000 0.647091 Mg\n0.500000 0.753139 0.582447 Mg\n0.500000 0.246861 0.582447 Mg\n0.000000 0.734450 0.426979 Mg\n0.000000 0.265550 0.426979 Mg\n0.000000 0.000000 0.660497 Mg\n0.000000 0.000000 0.147091 Mg\n",
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{
"id": "mp-1026813",
"created_at": "2022-09-04T14:46:59.193148Z",
"structure_string": "Ba1 Ce1 Mg14\n1.0\n6.833691 -0.000000 0.000000\n-3.416846 5.918153 -0.000000\n0.000000 -0.000000 10.601660\nBa Ce Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Ba\n0.166667 0.333333 0.125000 Ce\n0.171551 0.835775 0.125000 Mg\n0.183690 0.841844 0.625000 Mg\n0.664225 0.328449 0.125000 Mg\n0.658156 0.316310 0.625000 Mg\n0.664225 0.835775 0.125000 Mg\n0.658156 0.841844 0.625000 Mg\n0.342454 0.157546 0.365547 Mg\n0.342454 0.157546 0.884453 Mg\n0.342454 0.684908 0.365547 Mg\n0.342454 0.684908 0.884453 Mg\n0.815092 0.157546 0.365547 Mg\n0.815092 0.157546 0.884453 Mg\n0.833333 0.666667 0.374025 Mg\n0.833333 0.666667 0.875975 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Ce",
"Mg"
],
"chemical_system": "Ba-Ce-Mg",
"density": 2.392326443209055,
"density_atomic": 0.03731681629456736,
"volume": 428.76112135882573,
"volume_molar": 16.13787390773932,
"formula_full": "Ba1 Ce1 Mg14",
"formula_reduced": "BaCeMg14",
"formula_anonymous": "ABC14",
"energy": -28.8625274,
"energy_per_atom": -1.8039079625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.8625274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.143382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.005000Z",
"spacegroup": 187
},
{
"id": "mp-569380",
"created_at": "2022-09-04T14:40:55.340774Z",
"structure_string": "Ba2 Ce2 I8\n1.0\n7.633861 5.243426 0.000000\n-7.633861 5.243426 0.000000\n0.000000 4.049612 6.331032\nBa Ce I\n2 2 8\ndirect\n0.634792 0.365208 0.750000 Ba\n0.365208 0.634792 0.250000 Ba\n0.999996 0.000004 0.750000 Ce\n0.000004 0.999996 0.250000 Ce\n0.231074 0.356828 0.782214 I\n0.768926 0.643172 0.217786 I\n0.356828 0.231074 0.282214 I\n0.288249 0.942398 0.915639 I\n0.942398 0.288249 0.415639 I\n0.057602 0.711751 0.584361 I\n0.711751 0.057602 0.084361 I\n0.643172 0.768926 0.717786 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Ce",
"I"
],
"chemical_system": "Ba-Ce-I",
"density": 5.1442081658562575,
"density_atomic": 0.023676491701560932,
"volume": 506.8318461729222,
"volume_molar": 25.43510599420004,
"formula_full": "Ba2 Ce2 I8",
"formula_reduced": "BaCeI4",
"formula_anonymous": "ABC4",
"energy": -49.43053022,
"energy_per_atom": -4.119210851666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.39853022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7464548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.614000Z",
"spacegroup": 15
}
]
}