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"structure_string": "Ba6 H2\n1.0\n4.106537 -7.112731 0.000000\n4.106537 7.112731 0.000000\n0.000000 0.000000 6.851654\nBa H\n6 2\ndirect\n0.168728 0.337457 0.250000 Ba\n0.662543 0.831272 0.250000 Ba\n0.168728 0.831272 0.250000 Ba\n0.831272 0.662543 0.750000 Ba\n0.337457 0.168728 0.750000 Ba\n0.831272 0.168728 0.750000 Ba\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"H"
],
"chemical_system": "Ba-H",
"density": 3.426730663515582,
"density_atomic": 0.01998722233039023,
"volume": 400.2557167654125,
"volume_molar": 30.129953329450075,
"formula_full": "Ba6 H2",
"formula_reduced": "Ba3H",
"formula_anonymous": "AB3",
"energy": -14.7780497,
"energy_per_atom": -1.8472562125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.4200497,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.6081928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.575000Z",
"spacegroup": 194
},
{
"id": "mp-8094",
"created_at": "2022-09-04T14:41:45.316507Z",
"structure_string": "Ba2 Hg1\n1.0\n-2.133911 2.133911 7.631326\n2.133911 -2.133911 7.631326\n2.133911 2.133911 -7.631326\nBa Hg\n2 1\ndirect\n0.369497 0.369497 0.000000 Ba\n0.630503 0.630503 0.000000 Ba\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-Hg",
"density": 5.677447644277822,
"density_atomic": 0.0215828430552644,
"volume": 138.9992964466399,
"volume_molar": 27.902444291421112,
"formula_full": "Ba2 Hg1",
"formula_reduced": "Ba2Hg",
"formula_anonymous": "AB2",
"energy": -5.2936028,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -5.2936028,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.194000Z",
"spacegroup": 139
},
{
"id": "mp-1228441",
"created_at": "2022-09-04T14:41:03.637145Z",
"structure_string": "Ba7 Hg31\n1.0\n5.723554 -9.913486 0.000000\n5.723554 9.913486 0.000000\n0.000000 0.000000 10.169554\nBa Hg\n7 31\ndirect\n0.666667 0.333333 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.835378 0.670755 0.500000 Ba\n0.329245 0.164622 0.500000 Ba\n0.835378 0.164622 0.500000 Ba\n0.333333 0.666667 0.785398 Ba\n0.333333 0.666667 0.214602 Ba\n0.066381 0.666920 0.000000 Hg\n0.333080 0.399460 0.000000 Hg\n0.600540 0.933619 0.000000 Hg\n0.600540 0.666920 0.000000 Hg\n0.333080 0.933619 0.000000 Hg\n0.066381 0.399460 0.000000 Hg\n0.834120 0.668241 0.837754 Hg\n0.331759 0.165880 0.837754 Hg\n0.834120 0.165880 0.837754 Hg\n0.834120 0.668241 0.162246 Hg\n0.331759 0.165880 0.162246 Hg\n0.834120 0.165880 0.162246 Hg\n0.666667 0.333333 0.647849 Hg\n0.000000 0.000000 0.649440 Hg\n0.000000 0.000000 0.350560 Hg\n0.666667 0.333333 0.352151 Hg\n0.953823 0.476911 0.731893 Hg\n0.523089 0.476911 0.731893 Hg\n0.523089 0.046177 0.731893 Hg\n0.149665 0.850335 0.715546 Hg\n0.700670 0.850335 0.715546 Hg\n0.149665 0.299330 0.715546 Hg\n0.700670 0.850335 0.284454 Hg\n0.149665 0.850335 0.284454 Hg\n0.149665 0.299330 0.284454 Hg\n0.523089 0.476911 0.268107 Hg\n0.953823 0.476911 0.268107 Hg\n0.523089 0.046177 0.268107 Hg\n0.135977 0.567989 0.500000 Hg\n0.432011 0.567989 0.500000 Hg\n0.432011 0.864023 0.500000 Hg\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 10.33056302078605,
"density_atomic": 0.03292755713369121,
"volume": 1154.0485632053983,
"volume_molar": 18.289060240785965,
"formula_full": "Ba7 Hg31",
"formula_reduced": "Ba7Hg31",
"formula_anonymous": "A7B31",
"energy": -35.17496276,
"energy_per_atom": -0.9256569147368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.17496276,
"band_gap": 0.0169999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.362000Z",
"spacegroup": 187
},
{
"id": "mp-11267",
"created_at": "2022-09-04T14:39:12.634534Z",
"structure_string": "Ba1 Hg2\n1.0\n2.614843 -4.529040 0.000000\n2.614843 4.529040 0.000000\n0.000000 0.000000 4.346182\nBa Hg\n1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Hg\n0.333333 0.666667 0.000000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 8.686618959940219,
"density_atomic": 0.02914282012489497,
"volume": 102.94130722912706,
"volume_molar": 20.664234738406957,
"formula_full": "Ba1 Hg2",
"formula_reduced": "BaHg2",
"formula_anonymous": "AB2",
"energy": -4.04367412,
"energy_per_atom": -1.3478913733333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.04367412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.135000Z",
"spacegroup": 191
},
{
"id": "mp-867770",
"created_at": "2022-09-04T14:43:13.954682Z",
"structure_string": "Ba2 Hg6\n1.0\n3.708772 -6.423781 0.000000\n3.708772 6.423781 0.000000\n0.000000 0.000000 5.353782\nBa Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.148160 0.296320 0.250000 Hg\n0.703680 0.851840 0.250000 Hg\n0.148160 0.851840 0.250000 Hg\n0.851840 0.703680 0.750000 Hg\n0.296320 0.148160 0.750000 Hg\n0.851840 0.148160 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 9.622080626508689,
"density_atomic": 0.03136017272803383,
"volume": 255.10063574517724,
"volume_molar": 19.20314920528681,
"formula_full": "Ba2 Hg6",
"formula_reduced": "BaHg3",
"formula_anonymous": "AB3",
"energy": -9.16936091,
"energy_per_atom": -1.14617011375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -9.16936091,
"band_gap": 0.0,
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"total_magnetization": 1.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.152000Z",
"spacegroup": 194
}
]
}