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{
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{
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{
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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",
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"spacegroup": 216
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{
"id": "mp-1096629",
"created_at": "2022-09-04T14:40:36.193570Z",
"structure_string": "Li2 Tl1 Hg1\n1.0\n-5.674047 5.884363 8.338265\n5.674047 -5.884363 8.338265\n5.674047 5.884363 -8.338265\nLi Tl Hg\n2 1 1\ndirect\n0.000000 0.249256 0.249256 Li\n0.000000 0.750744 0.750744 Li\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
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{
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"created_at": "2022-09-04T14:40:41.484597Z",
"structure_string": "Hg3 Au1\n1.0\n4.513792 0.000000 0.000000\n0.000000 4.513792 0.000000\n0.000000 0.000000 4.513792\nHg Au\n3 1\ndirect\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Au\n",
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{
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{
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{
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{
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.58800238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8543773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.075000Z",
"spacegroup": 71
},
{
"id": "mp-982205",
"created_at": "2022-09-04T14:40:43.593189Z",
"structure_string": "Rb3 Cd1\n1.0\n-3.152067 3.152067 6.380668\n3.152067 -3.152067 6.380668\n3.152067 3.152067 -6.380668\nRb Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Cd"
],
"chemical_system": "Cd-Rb",
"density": 2.4151268548696314,
"density_atomic": 0.015774041228658307,
"volume": 253.5811807523866,
"volume_molar": 38.17753911444687,
"formula_full": "Rb3 Cd1",
"formula_reduced": "Rb3Cd",
"formula_anonymous": "AB3",
"energy": -3.58885754,
"energy_per_atom": -0.897214385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.58885754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1171406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.043000Z",
"spacegroup": 139
}
]
}