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{
"id": "mp-1192145",
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"structure_string": "Li4 Ga4 H16\n1.0\n3.630787 0.000000 3.265352\n3.629795 0.000000 -6.691418\n0.000000 7.836640 0.000000\nLi Ga H\n4 4 16\ndirect\n0.743339 0.322504 0.460033 Li\n0.756661 0.177496 0.960033 Li\n0.256661 0.677496 0.539967 Li\n0.243339 0.822504 0.039967 Li\n0.726265 0.567116 0.794308 Ga\n0.773735 0.932884 0.294308 Ga\n0.273735 0.432884 0.205692 Ga\n0.226265 0.067116 0.705692 Ga\n0.074746 0.270734 0.105063 H\n0.425254 0.229266 0.605063 H\n0.925254 0.729266 0.894937 H\n0.574746 0.770734 0.394937 H\n0.112026 0.476254 0.376139 H\n0.387974 0.023746 0.876139 H\n0.887974 0.523746 0.623861 H\n0.612026 0.976254 0.123861 H\n0.652039 0.389931 0.908271 H\n0.847961 0.110069 0.408271 H\n0.347961 0.610069 0.091729 H\n0.152039 0.889931 0.591729 H\n0.446176 0.623269 0.734967 H\n0.053824 0.876731 0.234967 H\n0.553824 0.376731 0.265033 H\n0.946176 0.123269 0.765033 H\n",
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{
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"structure_string": "Ba2 H16 I4 O24\n1.0\n6.457207 4.039512 -0.520046\n6.457207 -4.039512 -0.520046\n0.090611 0.000000 -9.611106\nBa H I O\n2 16 4 24\ndirect\n0.565334 0.434665 0.250000 Ba\n0.434665 0.565334 0.750000 Ba\n0.573916 0.192372 0.995912 H\n0.807628 0.426084 0.504088 H\n0.426084 0.807628 0.004088 H\n0.192372 0.573916 0.495912 H\n0.770903 0.217197 0.962323 H\n0.782803 0.229097 0.537677 H\n0.229097 0.782803 0.037677 H\n0.217197 0.770903 0.462323 H\n0.048713 0.551091 0.280979 H\n0.448909 0.951287 0.219021 H\n0.951287 0.448909 0.719021 H\n0.551091 0.048713 0.780979 H\n0.124955 0.127122 0.895284 H\n0.872878 0.875045 0.604716 H\n0.875045 0.872878 0.104716 H\n0.127122 0.124955 0.395284 H\n0.110581 0.316563 0.102430 I\n0.683437 0.889419 0.397570 I\n0.889419 0.683437 0.897570 I\n0.316563 0.110581 0.602430 I\n0.627609 0.287898 0.972609 O\n0.712102 0.372391 0.527391 O\n0.372391 0.712102 0.027391 O\n0.287898 0.627609 0.472609 O\n0.157943 0.459605 0.931026 O\n0.540395 0.842057 0.568974 O\n0.842057 0.540395 0.068974 O\n0.459605 0.157943 0.431026 O\n0.995439 0.241407 0.252356 O\n0.758593 0.004561 0.247644 O\n0.004561 0.758593 0.747644 O\n0.241407 0.995439 0.752356 O\n0.164328 0.492297 0.211959 O\n0.507703 0.835672 0.288041 O\n0.835672 0.507703 0.788041 O\n0.492297 0.164328 0.711959 O\n0.039727 0.164969 0.984030 O\n0.835031 0.960273 0.515970 O\n0.960273 0.835031 0.015970 O\n0.164969 0.039727 0.484030 O\n0.366159 0.141119 0.101955 O\n0.858881 0.633841 0.398045 O\n0.633841 0.858881 0.898045 O\n0.141119 0.366159 0.601955 O\n",
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{
"id": "mp-1033389",
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"structure_string": "Hf1 Mg6 Nb1 O8\n1.0\n8.884676 -0.000000 0.000000\n0.000000 4.354900 0.000000\n0.000000 0.000000 4.354900\nHf Mg Nb O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260563 0.000000 0.500000 Mg\n0.739437 -0.000000 0.500000 Mg\n0.260563 0.500000 0.000000 Mg\n0.739437 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Nb\n0.266209 0.000000 0.000000 O\n0.733791 -0.000000 -0.000000 O\n0.254818 0.500000 0.500000 O\n0.745182 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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"structure_string": "Mg2 Ga4\n1.0\n2.172102 -3.762192 0.000000\n2.172102 3.762192 0.000000\n0.000000 0.000000 7.065652\nMg Ga\n2 4\ndirect\n0.000000 0.000000 0.750000 Mg\n0.000000 0.000000 0.250000 Mg\n0.666667 0.333333 0.551265 Ga\n0.333333 0.666667 0.051265 Ga\n0.666667 0.333333 0.948735 Ga\n0.333333 0.666667 0.448735 Ga\n",
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{
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{
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{
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{
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"id": "mp-580931",
"created_at": "2022-09-04T14:40:12.295169Z",
"structure_string": "Mg4 Zn20\n1.0\n2.521138 9.536974 0.000000\n-2.521138 9.536974 0.000000\n0.000000 3.438240 8.157461\nMg Zn\n4 20\ndirect\n0.280905 0.280905 0.373635 Mg\n0.719095 0.719095 0.626365 Mg\n0.466487 0.466487 0.202128 Mg\n0.533513 0.533513 0.797872 Mg\n0.500000 0.500000 0.500000 Zn\n0.035336 0.035336 0.295405 Zn\n0.210797 0.210797 0.125468 Zn\n0.123145 0.123145 0.711899 Zn\n0.876855 0.876855 0.288101 Zn\n0.122989 0.616147 0.038203 Zn\n0.119103 0.624895 0.540264 Zn\n0.964664 0.964664 0.704595 Zn\n0.746764 0.746764 0.235520 Zn\n0.375105 0.880897 0.459736 Zn\n0.624895 0.119103 0.540264 Zn\n0.880897 0.375105 0.459736 Zn\n0.383853 0.877011 0.961797 Zn\n0.789203 0.789203 0.874532 Zn\n0.616147 0.122989 0.038203 Zn\n0.877011 0.383853 0.961797 Zn\n0.000000 0.000000 0.000000 Zn\n0.387987 0.387987 0.778971 Zn\n0.612013 0.612013 0.221029 Zn\n0.253236 0.253236 0.764480 Zn\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 5.949176144787029,
"density_atomic": 0.06118134537467926,
"volume": 392.27643414871244,
"volume_molar": 9.843099596976739,
"formula_full": "Mg4 Zn20",
"formula_reduced": "MgZn5",
"formula_anonymous": "AB5",
"energy": -32.60904407,
"energy_per_atom": -1.3587101695833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.60904407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.918000Z",
"spacegroup": 12
},
{
"id": "mp-568354",
"created_at": "2022-09-04T14:40:14.725410Z",
"structure_string": "Dy1 Ga2 Cu3\n1.0\n2.627467 -4.550906 0.000000\n2.627467 4.550906 0.000000\n0.000000 0.000000 4.015535\nDy Ga Cu\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Cu"
],
"chemical_system": "Cu-Dy-Ga",
"density": 8.517670818670071,
"density_atomic": 0.06248024211314446,
"volume": 96.03035771107764,
"volume_molar": 9.638472189487684,
"formula_full": "Dy1 Ga2 Cu3",
"formula_reduced": "DyGa2Cu3",
"formula_anonymous": "AB2C3",
"energy": -24.82826509,
"energy_per_atom": -4.138044181666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.82826509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.915000Z",
"spacegroup": 191
}
]
}