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{
"id": "mp-8885",
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"structure_string": "Ba4 Cd4 S8\n1.0\n4.225942 0.000000 0.000000\n0.000000 7.462608 0.000000\n0.000000 0.000000 14.263827\nBa Cd S\n4 4 8\ndirect\n0.750000 0.154700 0.640370 Ba\n0.250000 0.845300 0.359630 Ba\n0.750000 0.654700 0.859630 Ba\n0.250000 0.345300 0.140370 Ba\n0.750000 0.326658 0.381279 Cd\n0.750000 0.826658 0.118721 Cd\n0.250000 0.673342 0.618721 Cd\n0.250000 0.173342 0.881279 Cd\n0.750000 0.263899 0.969937 S\n0.250000 0.736101 0.030063 S\n0.750000 0.763899 0.530063 S\n0.250000 0.236101 0.469937 S\n0.250000 0.422855 0.737776 S\n0.750000 0.077145 0.237776 S\n0.250000 0.922855 0.762224 S\n0.750000 0.577145 0.262224 S\n",
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{
"id": "mp-1104609",
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"structure_string": "Ba2 Cd8 Pt4\n1.0\n8.541536 0.000000 0.000000\n0.000000 8.541536 0.000000\n0.000000 0.000000 4.513196\nBa Cd Pt\n2 8 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.343446 0.089430 0.500000 Cd\n0.656554 0.910570 0.500000 Cd\n0.843446 0.410570 0.000000 Cd\n0.156554 0.589430 0.000000 Cd\n0.089430 0.343446 0.500000 Cd\n0.910570 0.656554 0.500000 Cd\n0.410570 0.843446 0.000000 Cd\n0.589430 0.156554 0.000000 Cd\n0.778692 0.221308 0.500000 Pt\n0.221308 0.778692 0.500000 Pt\n0.278692 0.278692 0.000000 Pt\n0.721308 0.721308 0.000000 Pt\n",
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"formula_full": "Ba2 Cd8 Pt4",
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"updated_at": "2021-11-28T01:36:28.804000Z",
"spacegroup": 136
},
{
"id": "mp-1078435",
"created_at": "2022-09-04T14:42:57.546836Z",
"structure_string": "Ba2 Cd4 Pt2\n1.0\n2.262528 -5.673022 0.000000\n2.262528 5.673022 0.000000\n0.000000 0.000000 8.474528\nBa Cd Pt\n2 4 2\ndirect\n0.440984 0.559016 0.750000 Ba\n0.559016 0.440984 0.250000 Ba\n0.839235 0.160765 0.055739 Cd\n0.160765 0.839235 0.944261 Cd\n0.839235 0.160765 0.444261 Cd\n0.160765 0.839235 0.555739 Cd\n0.722892 0.277108 0.750000 Pt\n0.277108 0.722892 0.250000 Pt\n",
"nsites": 8,
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"chemical_system": "Ba-Cd-Pt",
"density": 8.506716826752138,
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"volume": 217.54742388715425,
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"formula_full": "Ba2 Cd4 Pt2",
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"updated_at": "2021-11-28T01:36:02.477000Z",
"spacegroup": 63
},
{
"id": "mp-1228125",
"created_at": "2022-09-04T14:39:35.098374Z",
"structure_string": "Ba2 Cd2 Pb2\n1.0\n2.715811 6.175741 0.000000\n-2.715811 6.175741 0.000000\n0.000000 5.964459 6.196330\nBa Cd Pb\n2 2 2\ndirect\n0.541298 0.541298 0.207612 Ba\n0.458702 0.458702 0.792388 Ba\n0.158055 0.158055 0.400056 Cd\n0.841945 0.841945 0.599944 Cd\n0.834671 0.834671 0.226364 Pb\n0.165329 0.165329 0.773636 Pb\n",
"nsites": 6,
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"density": 7.301014613136362,
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"formula_full": "Ba2 Cd2 Pb2",
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"updated_at": "2021-11-28T01:34:36.234000Z",
"spacegroup": 12
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{
"id": "mp-867333",
"created_at": "2022-09-04T14:39:36.484335Z",
"structure_string": "Ba2 Cd1 Pb1\n1.0\n0.000000 4.304932 4.304932\n4.304932 0.000000 4.304932\n4.304932 4.304932 0.000000\nBa Cd Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pb\n",
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"volume": 159.56178389523728,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.936000Z",
"spacegroup": 225
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{
"id": "mp-8279",
"created_at": "2022-09-04T14:39:29.536661Z",
"structure_string": "Ba1 Cd2 P2\n1.0\n2.231001 -3.864207 0.000000\n2.231001 3.864207 0.000000\n0.000000 0.000000 7.633084\nBa Cd P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.369122 Cd\n0.333333 0.666667 0.630878 Cd\n0.666667 0.333333 0.733469 P\n0.333333 0.666667 0.266531 P\n",
"nsites": 5,
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"elements": [
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"Cd",
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],
"chemical_system": "Ba-Cd-P",
"density": 5.350860454795707,
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"volume": 131.6103927696525,
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"formula_full": "Ba1 Cd2 P2",
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"formula_anonymous": "AB2C2",
"energy": -17.49590772,
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"updated_at": "2021-11-28T01:34:35.451000Z",
"spacegroup": 164
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{
"id": "mp-7899",
"created_at": "2022-09-04T14:41:54.089546Z",
"structure_string": "Ba4 Cd4 O8\n1.0\n3.719566 0.000000 0.000000\n0.000000 6.260193 0.000000\n0.000000 0.000000 12.189118\nBa Cd O\n4 4 8\ndirect\n0.250000 0.896680 0.856376 Ba\n0.750000 0.103320 0.143624 Ba\n0.250000 0.396680 0.643624 Ba\n0.750000 0.603320 0.356376 Ba\n0.750000 0.405789 0.893977 Cd\n0.750000 0.905789 0.606023 Cd\n0.250000 0.594211 0.106023 Cd\n0.250000 0.094211 0.393977 Cd\n0.250000 0.777169 0.518312 O\n0.750000 0.222831 0.481688 O\n0.250000 0.277169 0.981688 O\n0.750000 0.722831 0.018312 O\n0.250000 0.359039 0.247754 O\n0.750000 0.140961 0.747754 O\n0.250000 0.859039 0.252246 O\n0.750000 0.640961 0.752246 O\n",
"nsites": 16,
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"elements": [
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"Cd",
"O"
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"chemical_system": "Ba-Cd-O",
"density": 6.593262899323069,
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"volume": 283.8260630844273,
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"formula_full": "Ba4 Cd4 O8",
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"formula_anonymous": "ABC2",
"energy": -85.28674194999999,
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"updated_at": "2021-11-28T01:35:30.755000Z",
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{
"id": "mp-1183292",
"created_at": "2022-09-04T14:48:17.821832Z",
"structure_string": "Ba1 Cd1 O3\n1.0\n4.302665 0.000000 0.000000\n0.000000 4.302665 0.000000\n0.000000 0.000000 4.302665\nBa Cd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 6.206805514125855,
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"volume": 79.65491918762994,
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"formula_full": "Ba1 Cd1 O3",
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"energy": -25.91134364,
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"spacegroup": 221
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{
"id": "mp-1247299",
"created_at": "2022-09-04T14:40:26.021467Z",
"structure_string": "Ba2 Cd1 N2\n1.0\n0.000000 -4.241011 0.000000\n-4.240185 0.000000 0.000000\n2.120093 2.120505 -6.947960\nBa Cd N\n2 1 2\ndirect\n0.838723 0.838723 0.177446 Ba\n0.161277 0.161277 0.822554 Ba\n0.500000 0.500000 0.500000 Cd\n0.350524 0.350524 0.201048 N\n0.649476 0.649476 0.798952 N\n",
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{
"id": "mp-1093672",
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"structure_string": "Ba2 Cd1 In1\n1.0\n-6.792592 7.120712 9.734589\n6.792592 -7.120712 9.734589\n6.792592 7.120712 -9.734589\nBa Cd In\n2 1 1\ndirect\n0.736881 0.000000 0.736881 Ba\n0.263119 0.000000 0.263119 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 In\n",
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{
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"structure_string": "Ba2 Cd1 In1\n1.0\n0.000000 4.266097 4.266097\n4.266097 0.000000 4.266097\n4.266097 4.266097 0.000000\nBa Cd In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
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{
"id": "mp-1197757",
"created_at": "2022-09-04T14:42:05.479271Z",
"structure_string": "Ba20 Cd4 Hg99\n1.0\n0.000000 12.158253 12.158253\n12.158253 0.000000 12.158253\n12.158253 12.158253 0.000000\nBa Cd Hg\n20 4 99\ndirect\n0.595751 0.595751 0.212746 Ba\n0.595751 0.212746 0.595751 Ba\n0.212746 0.595751 0.595751 Ba\n0.595751 0.595751 0.595751 Ba\n0.842364 0.842364 0.472909 Ba\n0.842364 0.472909 0.842364 Ba\n0.472909 0.842364 0.842364 Ba\n0.842364 0.842364 0.842364 Ba\n0.184046 0.184046 0.815954 Ba\n0.815954 0.184046 0.815954 Ba\n0.184046 0.815954 0.815954 Ba\n0.815954 0.815954 0.184046 Ba\n0.184046 0.815954 0.184046 Ba\n0.815954 0.184046 0.184046 Ba\n0.053353 0.053353 0.446647 Ba\n0.446647 0.053353 0.446647 Ba\n0.053353 0.446647 0.446647 Ba\n0.446647 0.446647 0.053353 Ba\n0.053353 0.446647 0.053353 Ba\n0.446647 0.053353 0.053353 Ba\n0.123914 0.123914 0.628258 Cd\n0.123914 0.628258 0.123914 Cd\n0.628258 0.123914 0.123914 Cd\n0.123914 0.123914 0.123914 Cd\n0.418842 0.825899 0.107963 Hg\n0.647296 0.418842 0.107963 Hg\n0.825899 0.647296 0.107963 Hg\n0.647296 0.825899 0.107963 Hg\n0.825899 0.418842 0.107963 Hg\n0.418842 0.647296 0.107963 Hg\n0.647296 0.107963 0.825899 Hg\n0.825899 0.107963 0.418842 Hg\n0.418842 0.107963 0.647296 Hg\n0.418842 0.107963 0.825899 Hg\n0.647296 0.107963 0.418842 Hg\n0.825899 0.107963 0.647296 Hg\n0.107963 0.647296 0.418842 Hg\n0.107963 0.825899 0.647296 Hg\n0.107963 0.418842 0.825899 Hg\n0.107963 0.418842 0.647296 Hg\n0.107963 0.647296 0.825899 Hg\n0.107963 0.825899 0.418842 Hg\n0.825899 0.418842 0.647296 Hg\n0.418842 0.647296 0.825899 Hg\n0.647296 0.825899 0.418842 Hg\n0.825899 0.647296 0.418842 Hg\n0.418842 0.825899 0.647296 Hg\n0.647296 0.418842 0.825899 Hg\n0.618111 0.795181 0.968598 Hg\n0.618111 0.618111 0.968598 Hg\n0.795181 0.618111 0.968598 Hg\n0.618111 0.968598 0.795181 Hg\n0.795181 0.968598 0.618111 Hg\n0.618111 0.968598 0.618111 Hg\n0.968598 0.618111 0.618111 Hg\n0.968598 0.795181 0.618111 Hg\n0.968598 0.618111 0.795181 Hg\n0.795181 0.618111 0.618111 Hg\n0.618111 0.618111 0.795181 Hg\n0.618111 0.795181 0.618111 Hg\n0.994964 0.298856 0.711215 Hg\n0.994964 0.994964 0.711215 Hg\n0.298856 0.994964 0.711215 Hg\n0.994964 0.711215 0.298856 Hg\n0.298856 0.711215 0.994964 Hg\n0.994964 0.711215 0.994964 Hg\n0.711215 0.994964 0.994964 Hg\n0.711215 0.298856 0.994964 Hg\n0.711215 0.994964 0.298856 Hg\n0.298856 0.994964 0.994964 Hg\n0.994964 0.994964 0.298856 Hg\n0.994964 0.298856 0.994964 Hg\n0.453715 0.823803 0.268767 Hg\n0.453715 0.453715 0.268767 Hg\n0.823803 0.453715 0.268767 Hg\n0.453715 0.268767 0.823803 Hg\n0.823803 0.268767 0.453715 Hg\n0.453715 0.268767 0.453715 Hg\n0.268767 0.453715 0.453715 Hg\n0.268767 0.823803 0.453715 Hg\n0.268767 0.453715 0.823803 Hg\n0.823803 0.453715 0.453715 Hg\n0.453715 0.453715 0.823803 Hg\n0.453715 0.823803 0.453715 Hg\n0.201167 0.201167 0.396499 Hg\n0.201167 0.396499 0.201167 Hg\n0.396499 0.201167 0.201167 Hg\n0.201167 0.201167 0.201167 Hg\n0.326185 0.326185 0.021446 Hg\n0.326185 0.021446 0.326185 Hg\n0.021446 0.326185 0.326185 Hg\n0.326185 0.326185 0.326185 Hg\n0.454187 0.454187 0.637439 Hg\n0.454187 0.637439 0.454187 Hg\n0.637439 0.454187 0.454187 Hg\n0.454187 0.454187 0.454187 Hg\n0.049368 0.049368 0.851897 Hg\n0.049368 0.851897 0.049368 Hg\n0.851897 0.049368 0.049368 Hg\n0.049368 0.049368 0.049368 Hg\n0.926381 0.926381 0.220858 Hg\n0.926381 0.220858 0.926381 Hg\n0.220858 0.926381 0.926381 Hg\n0.926381 0.926381 0.926381 Hg\n0.239793 0.960582 0.559832 Hg\n0.239793 0.239793 0.559832 Hg\n0.960582 0.239793 0.559832 Hg\n0.239793 0.559832 0.960582 Hg\n0.960582 0.559832 0.239793 Hg\n0.239793 0.559832 0.239793 Hg\n0.559832 0.239793 0.239793 Hg\n0.559832 0.960582 0.239793 Hg\n0.559832 0.239793 0.960582 Hg\n0.960582 0.239793 0.239793 Hg\n0.239793 0.239793 0.960582 Hg\n0.239793 0.960582 0.239793 Hg\n0.325277 0.325277 0.674723 Hg\n0.674723 0.325277 0.674723 Hg\n0.325277 0.674723 0.674723 Hg\n0.674723 0.674723 0.325277 Hg\n0.325277 0.674723 0.325277 Hg\n0.674723 0.325277 0.325277 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 123,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Hg"
],
"chemical_system": "Ba-Cd-Hg",
"density": 10.650329674940174,
"density_atomic": 0.03421854875953274,
"volume": 3594.541687444713,
"volume_molar": 17.59905366624389,
"formula_full": "Ba20 Cd4 Hg99",
"formula_reduced": "Ba20Cd4Hg99",
"formula_anonymous": "A4B20C99",
"energy": -109.77234757,
"energy_per_atom": -0.8924581103252032,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.77234757,
"band_gap": 0.1421000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.5201376,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.602000Z",
"spacegroup": 216
}
]
}