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{
"id": "mp-1341349",
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{
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{
"id": "mp-1077341",
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{
"id": "mp-1094171",
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"structure_string": "La3 Mg1\n1.0\n-2.520611 2.520611 5.255662\n2.520611 -2.520611 5.255662\n2.520611 2.520611 -5.255662\nLa Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 La\n0.250000 0.750000 0.500000 La\n0.750000 0.250000 0.500000 La\n0.000000 0.000000 0.000000 Mg\n",
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{
"id": "mp-646102",
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"structure_string": "Al6 Bi10 Cl24\n1.0\n10.838637 -6.020910 0.000000\n10.838637 6.020910 0.000000\n7.493996 0.000000 9.877623\nAl Bi Cl\n6 10 24\ndirect\n0.228628 0.750000 0.271372 Al\n0.771372 0.250000 0.728628 Al\n0.728628 0.771372 0.250000 Al\n0.271372 0.228628 0.750000 Al\n0.250000 0.728628 0.771372 Al\n0.750000 0.271372 0.228628 Al\n0.908172 0.591828 0.750000 Bi\n0.672162 0.672162 0.672162 Bi\n0.172162 0.172162 0.172162 Bi\n0.408172 0.250000 0.091828 Bi\n0.327838 0.327838 0.327838 Bi\n0.091828 0.408172 0.250000 Bi\n0.827838 0.827838 0.827838 Bi\n0.591828 0.750000 0.908172 Bi\n0.750000 0.908172 0.591828 Bi\n0.250000 0.091828 0.408172 Bi\n0.075710 0.696050 0.954250 Cl\n0.106978 0.271830 0.700757 Cl\n0.454250 0.196050 0.575710 Cl\n0.700758 0.106978 0.271830 Cl\n0.696050 0.954250 0.075710 Cl\n0.303950 0.045750 0.924290 Cl\n0.728170 0.299242 0.893022 Cl\n0.893022 0.728170 0.299243 Cl\n0.575710 0.454250 0.196049 Cl\n0.200758 0.771830 0.606978 Cl\n0.954250 0.075710 0.696050 Cl\n0.045750 0.924290 0.303950 Cl\n0.271830 0.700757 0.106978 Cl\n0.545750 0.803950 0.424290 Cl\n0.803951 0.424290 0.545750 Cl\n0.299242 0.893022 0.728170 Cl\n0.771830 0.606978 0.200757 Cl\n0.393022 0.799242 0.228170 Cl\n0.228170 0.393022 0.799242 Cl\n0.924290 0.303950 0.045750 Cl\n0.799243 0.228170 0.393022 Cl\n0.196050 0.575710 0.454250 Cl\n0.606978 0.200757 0.771830 Cl\n0.424290 0.545750 0.803950 Cl\n",
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{
"id": "mp-1186012",
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{
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{
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{
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"id": "mp-1096972",
"created_at": "2022-09-04T14:41:28.245287Z",
"structure_string": "Ga1 Ag1 S2\n1.0\n7.011566 -1.807596 0.000000\n7.011566 1.807596 0.000000\n6.545564 0.000000 3.095973\nGa Ag S\n1 1 2\ndirect\n0.001391 0.001391 0.001391 Ga\n0.845586 0.845586 0.845586 Ag\n0.728852 0.728852 0.728852 S\n0.265170 0.265170 0.265170 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ga",
"Ag",
"S"
],
"chemical_system": "Ag-Ga-S",
"density": 5.114701358328008,
"density_atomic": 0.05097021119514347,
"volume": 78.47721063359312,
"volume_molar": 11.815020222191663,
"formula_full": "Ga1 Ag1 S2",
"formula_reduced": "GaAgS2",
"formula_anonymous": "ABC2",
"energy": -16.4618642,
"energy_per_atom": -4.11546605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.4558642,
"band_gap": 0.7168000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.147000Z",
"spacegroup": 160
},
{
"id": "mp-1103047",
"created_at": "2022-09-04T14:39:15.339619Z",
"structure_string": "Li4 Be4 B4\n1.0\n-1.640737 -2.841840 0.000000\n-1.640737 2.841840 0.000000\n0.000000 0.000000 -12.408530\nLi Be B\n4 4 4\ndirect\n0.000000 0.000000 0.429609 Li\n0.333334 0.666667 0.092268 Li\n0.333334 0.666667 0.291109 Li\n0.666666 0.333333 0.753962 Li\n0.666666 0.333333 0.561662 Be\n0.333334 0.666667 0.892334 Be\n0.666666 0.333333 0.938771 Be\n0.000000 0.000000 0.611135 Be\n0.000000 0.000000 0.207533 B\n0.333334 0.666667 0.578085 B\n0.666666 0.333333 0.206782 B\n0.000000 0.000000 0.906253 B\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Be",
"B"
],
"chemical_system": "B-Be-Li",
"density": 1.5362933046150973,
"density_atomic": 0.10370323889108461,
"volume": 115.71480436211952,
"volume_molar": 5.8070903323712155,
"formula_full": "Li4 Be4 B4",
"formula_reduced": "LiBeB",
"formula_anonymous": "ABC",
"energy": -49.38529501,
"energy_per_atom": -4.115441250833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.38529501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.205000Z",
"spacegroup": 156
}
]
}