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{
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{
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{
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{
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"volume": 3594.541687444713,
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"formula_full": "Ba20 Cd4 Hg99",
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{
"id": "mp-1183940",
"created_at": "2022-09-04T14:46:04.548592Z",
"structure_string": "Cs6 K2\n1.0\n5.326279 -9.225386 0.000000\n5.326279 9.225386 0.000000\n0.000000 0.000000 8.527528\nCs K\n6 2\ndirect\n0.830923 0.169077 0.750000 Cs\n0.338154 0.169077 0.750000 Cs\n0.830923 0.661846 0.750000 Cs\n0.169077 0.830923 0.250000 Cs\n0.661846 0.830923 0.250000 Cs\n0.169077 0.338154 0.250000 Cs\n0.666667 0.333333 0.250000 K\n0.333333 0.666667 0.750000 K\n",
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{
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{
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{
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{
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"id": "mp-1079267",
"created_at": "2022-09-04T14:44:12.585565Z",
"structure_string": "Li2 Hg6\n1.0\n3.194531 -5.533091 0.000000\n3.194531 5.533091 0.000000\n0.000000 0.000000 5.251122\nLi Hg\n2 6\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.830402 0.169598 0.250000 Hg\n0.830402 0.660805 0.250000 Hg\n0.339195 0.169598 0.250000 Hg\n0.169598 0.830402 0.750000 Hg\n0.169598 0.339195 0.750000 Hg\n0.660805 0.830402 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"Hg"
],
"chemical_system": "Hg-Li",
"density": 10.89013388745539,
"density_atomic": 0.043095603127373136,
"volume": 185.6337867312181,
"volume_molar": 13.973909918840196,
"formula_full": "Li2 Hg6",
"formula_reduced": "LiHg3",
"formula_anonymous": "AB3",
"energy": -7.07692322,
"energy_per_atom": -0.8846154025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.07692322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0226735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.420000Z",
"spacegroup": 194
},
{
"id": "mp-976220",
"created_at": "2022-09-04T14:42:57.058472Z",
"structure_string": "Na1 Cd1 Hg2\n1.0\n0.000000 3.674640 3.674640\n3.674640 0.000000 3.674640\n3.674640 3.674640 0.000000\nNa Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Na",
"density": 8.978624539098846,
"density_atomic": 0.04030747572029646,
"volume": 99.2371744575867,
"volume_molar": 14.940505830206595,
"formula_full": "Na1 Cd1 Hg2",
"formula_reduced": "NaCdHg2",
"formula_anonymous": "ABC2",
"energy": -3.53579034,
"energy_per_atom": -0.883947585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.53579034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.821000Z",
"spacegroup": 225
},
{
"id": "mp-1185337",
"created_at": "2022-09-04T14:47:58.957675Z",
"structure_string": "Li1 Hg3\n1.0\n-2.322143 2.322143 4.299339\n2.322143 -2.322143 4.299339\n2.322143 2.322143 -4.299339\nLi Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Hg"
],
"chemical_system": "Hg-Li",
"density": 10.89985309575773,
"density_atomic": 0.04313406501847922,
"volume": 92.73413016571348,
"volume_molar": 13.961449627852218,
"formula_full": "Li1 Hg3",
"formula_reduced": "LiHg3",
"formula_anonymous": "AB3",
"energy": -3.52583899,
"energy_per_atom": -0.8814597475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.52583899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.162000Z",
"spacegroup": 139
}
]
}