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{
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{
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{
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{
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{
"id": "mp-1406798",
"created_at": "2022-09-04T14:45:30.381649Z",
"structure_string": "Ca1 Fe4 O8\n1.0\n5.795766 -2.906750 0.000000\n5.795766 2.906750 0.000000\n4.337944 0.000000 4.818956\nCa Fe O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.276843 0.770683 0.770683 O\n0.229317 0.229317 0.723157 O\n0.723157 0.229317 0.229317 O\n0.229317 0.723157 0.229317 O\n0.272680 0.272680 0.272680 O\n0.727320 0.727320 0.727320 O\n0.770683 0.276843 0.770683 O\n0.770683 0.770683 0.276843 O\n",
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{
"id": "mp-1025531",
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"structure_string": "La2 As4 Au2\n1.0\n-2.082341 2.082341 10.448443\n2.082341 -2.082341 10.448443\n2.082341 2.082341 -10.448443\nLa As Au\n2 4 2\ndirect\n0.116824 0.116824 0.000000 La\n0.883176 0.883176 0.000000 La\n0.337770 0.337770 0.000000 As\n0.662230 0.662230 0.000000 As\n0.500000 0.000000 0.500000 As\n0.000000 0.500000 0.500000 As\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n",
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{
"id": "mp-1198413",
"created_at": "2022-09-04T14:45:30.613141Z",
"structure_string": "Mg8 S2 O36\n1.0\n-3.747619 -4.550057 0.230948\n-3.747619 4.550057 0.230948\n-0.646517 0.000000 -20.185943\nMg S O\n8 2 36\ndirect\n0.450652 0.316518 0.946082 Mg\n0.683482 0.549348 0.553918 Mg\n0.549348 0.683482 0.053918 Mg\n0.316518 0.450652 0.446082 Mg\n0.959778 0.230965 0.016955 Mg\n0.769035 0.040222 0.483045 Mg\n0.040222 0.769035 0.983045 Mg\n0.230965 0.959778 0.516955 Mg\n0.827189 0.172811 0.250000 S\n0.172811 0.827189 0.750000 S\n0.078766 0.241987 0.264124 O\n0.758013 0.921234 0.235876 O\n0.921234 0.758013 0.735876 O\n0.241987 0.078766 0.764124 O\n0.770240 0.295327 0.190009 O\n0.704673 0.229760 0.309991 O\n0.229760 0.704673 0.809991 O\n0.295327 0.770240 0.690009 O\n0.894969 0.317896 0.821965 O\n0.682104 0.105031 0.678035 O\n0.105031 0.682104 0.178035 O\n0.317896 0.894969 0.321965 O\n0.697580 0.356068 0.822349 O\n0.643932 0.302420 0.677651 O\n0.302420 0.643932 0.177651 O\n0.356068 0.697580 0.322349 O\n0.349888 0.017101 0.083479 O\n0.982899 0.650112 0.416521 O\n0.650112 0.982899 0.916521 O\n0.017101 0.349888 0.583479 O\n0.682098 0.397300 0.027253 O\n0.602700 0.317902 0.472747 O\n0.317902 0.602700 0.972747 O\n0.397300 0.682098 0.527253 O\n0.815061 0.910543 0.036419 O\n0.089457 0.184939 0.463581 O\n0.184939 0.089457 0.963581 O\n0.910543 0.815061 0.536419 O\n0.791711 0.463734 0.960059 O\n0.536266 0.208289 0.539941 O\n0.208289 0.536266 0.039941 O\n0.463734 0.791711 0.460059 O\n0.159320 0.315693 0.626116 O\n0.684307 0.840680 0.873884 O\n0.840680 0.684307 0.373884 O\n0.315693 0.159320 0.126116 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:45:41.619272Z",
"structure_string": "Tb1 Al1 Cu4\n1.0\n2.591567 -4.488726 0.000000\n2.591567 4.488726 0.000000\n0.000000 0.000000 4.034773\nTb Al Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.000000 Al\n0.666667 0.333333 0.000000 Cu\n0.501050 0.002100 0.500000 Cu\n0.997900 0.498950 0.500000 Cu\n0.501050 0.498950 0.500000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Tb",
"density": 7.784968073765889,
"density_atomic": 0.0639170336622948,
"volume": 93.87169047457611,
"volume_molar": 9.421808890284144,
"formula_full": "Tb1 Al1 Cu4",
"formula_reduced": "TbAlCu4",
"formula_anonymous": "ABC4",
"energy": -26.26906769,
"energy_per_atom": -4.378177948333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.26906769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.359000Z",
"spacegroup": 187
},
{
"id": "mp-1113536",
"created_at": "2022-09-04T14:45:30.516571Z",
"structure_string": "Cs2 Tl1 Au1 Cl6\n1.0\n0.000000 5.400225 5.400225\n5.400225 0.000000 5.400225\n5.400225 5.400225 0.000000\nCs Tl Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Au\n0.740554 0.259446 0.259446 Cl\n0.259446 0.259446 0.740554 Cl\n0.259446 0.740554 0.740554 Cl\n0.259446 0.740554 0.259446 Cl\n0.740554 0.259446 0.740554 Cl\n0.740554 0.740554 0.259446 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Cs-Tl",
"density": 4.638807782065763,
"density_atomic": 0.03174932081034215,
"volume": 314.96736764027276,
"volume_molar": 18.967778227363915,
"formula_full": "Cs2 Tl1 Au1 Cl6",
"formula_reduced": "Cs2TlAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -33.49055545,
"energy_per_atom": -3.349055545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.806555450000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.151000Z",
"spacegroup": 225
}
]
}