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{
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{
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{
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{
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"structure_string": "Al8 Cr4 Cl32\n1.0\n6.190347 0.000000 0.000000\n0.000000 13.785083 0.000000\n0.000000 0.000000 15.719869\nAl Cr Cl\n8 4 32\ndirect\n0.884548 0.090254 0.742568 Al\n0.604062 0.909794 0.005406 Al\n0.395938 0.409794 0.994594 Al\n0.884548 0.590254 0.757432 Al\n0.604062 0.409794 0.494594 Al\n0.115452 0.090254 0.242568 Al\n0.115452 0.590254 0.257432 Al\n0.395938 0.909794 0.505406 Al\n0.245757 0.000005 0.873450 Cr\n0.754243 0.500005 0.126550 Cr\n0.754243 0.000005 0.373450 Cr\n0.245757 0.500005 0.626550 Cr\n0.001334 0.665875 0.365135 Cl\n0.948980 0.411187 0.498419 Cl\n0.460467 0.089194 0.247052 Cl\n0.539533 0.589194 0.752948 Cl\n0.464852 0.557857 0.510810 Cl\n0.051020 0.411187 0.998419 Cl\n0.538061 0.854701 0.384216 Cl\n0.027836 0.644789 0.636441 Cl\n0.998666 0.665875 0.865135 Cl\n0.460467 0.589194 0.252948 Cl\n0.025230 0.942101 0.757812 Cl\n0.464852 0.057857 0.989190 Cl\n0.051020 0.911187 0.501581 Cl\n0.486966 0.835033 0.113148 Cl\n0.535148 0.557857 0.010810 Cl\n0.513034 0.335033 0.886852 Cl\n0.974770 0.942101 0.257812 Cl\n0.513034 0.835033 0.613148 Cl\n0.461939 0.854701 0.884216 Cl\n0.461939 0.354701 0.615784 Cl\n0.001334 0.165875 0.134865 Cl\n0.025230 0.442101 0.742188 Cl\n0.027836 0.144789 0.863559 Cl\n0.535148 0.057857 0.489190 Cl\n0.974770 0.442101 0.242188 Cl\n0.972164 0.644789 0.136441 Cl\n0.538061 0.354701 0.115784 Cl\n0.998666 0.165875 0.634865 Cl\n0.486966 0.335033 0.386852 Cl\n0.539533 0.089194 0.747052 Cl\n0.948980 0.911187 0.001581 Cl\n0.972164 0.144789 0.363559 Cl\n",
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"formula_full": "Al8 Cr4 Cl32",
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{
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"formula_full": "Al2 Cr1 B2 Mo1",
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},
{
"id": "mp-1205208",
"created_at": "2022-09-04T14:41:24.293357Z",
"structure_string": "Al4 Cr8 O38\n1.0\n10.735474 0.000000 0.000000\n0.000000 5.425186 0.000000\n0.000000 5.361869 13.762821\nAl Cr O\n4 8 38\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.345144 0.500000 0.250000 Al\n0.654856 0.500000 0.750000 Al\n0.095049 0.358260 0.129271 Cr\n0.904951 0.641740 0.870729 Cr\n0.095049 0.641740 0.370729 Cr\n0.904951 0.358260 0.629271 Cr\n0.601406 0.268312 0.152802 Cr\n0.398594 0.731688 0.847198 Cr\n0.601406 0.731688 0.347198 Cr\n0.398594 0.268312 0.652802 Cr\n0.105529 0.132308 0.073635 O\n0.894471 0.867692 0.926365 O\n0.105529 0.867692 0.426365 O\n0.894471 0.132308 0.573635 O\n0.082845 0.669816 0.047133 O\n0.917155 0.330184 0.952867 O\n0.082845 0.330184 0.452867 O\n0.917155 0.669816 0.547133 O\n0.973073 0.293053 0.195202 O\n0.026927 0.706947 0.804798 O\n0.973073 0.706947 0.304798 O\n0.026927 0.293053 0.695202 O\n0.221062 0.337140 0.200327 O\n0.778938 0.662860 0.799673 O\n0.221062 0.662860 0.299673 O\n0.778938 0.337140 0.700327 O\n0.666269 0.000000 0.250000 O\n0.333731 0.000000 0.750000 O\n0.698881 0.508483 0.120690 O\n0.301119 0.491517 0.879310 O\n0.698881 0.491517 0.379310 O\n0.301119 0.508483 0.620690 O\n0.465291 0.356736 0.192346 O\n0.534709 0.643264 0.807654 O\n0.465291 0.643264 0.307654 O\n0.534709 0.356736 0.692346 O\n0.574461 0.179846 0.061400 O\n0.425539 0.820154 0.938600 O\n0.574461 0.820154 0.438600 O\n0.425539 0.179846 0.561400 O\n0.885409 0.884083 0.105306 O\n0.114591 0.115917 0.894694 O\n0.885409 0.115917 0.394694 O\n0.114591 0.884083 0.605306 O\n0.345141 0.805323 0.133259 O\n0.654859 0.194677 0.866741 O\n0.345141 0.194677 0.366741 O\n0.654859 0.805323 0.633259 O\n",
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"formula_full": "Al4 Cr8 O38",
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{
"id": "mp-1364177",
"created_at": "2022-09-04T14:40:58.774457Z",
"structure_string": "Al8 Cr12 Si12 O48\n1.0\n-5.875989 5.875989 5.875989\n5.875989 -5.875989 5.875989\n5.875989 5.875989 -5.875989\nAl Cr Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.875000 0.625000 0.250000 Cr\n0.625000 0.250000 0.875000 Cr\n0.875000 0.750000 0.625000 Cr\n0.750000 0.625000 0.875000 Cr\n0.250000 0.875000 0.625000 Cr\n0.625000 0.875000 0.750000 Cr\n0.125000 0.375000 0.750000 Cr\n0.375000 0.750000 0.125000 Cr\n0.125000 0.250000 0.375000 Cr\n0.250000 0.375000 0.125000 Cr\n0.750000 0.125000 0.375000 Cr\n0.375000 0.125000 0.250000 Cr\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.488228 0.379208 0.302355 O\n0.314126 0.890980 0.011772 O\n0.609020 0.923147 0.120792 O\n0.576853 0.185874 0.197645 O\n0.120792 0.011772 0.197645 O\n0.185874 0.197645 0.576853 O\n0.185874 0.488228 0.609020 O\n0.197645 0.576853 0.185874 O\n0.379208 0.576853 0.890980 O\n0.923147 0.302355 0.314126 O\n0.302355 0.314126 0.923147 O\n0.197645 0.120792 0.011772 O\n0.488228 0.609020 0.185874 O\n0.890980 0.379208 0.576853 O\n0.011772 0.197645 0.120792 O\n0.609020 0.185874 0.488228 O\n0.576853 0.890980 0.379208 O\n0.011772 0.314126 0.890980 O\n0.923147 0.120792 0.609020 O\n0.620792 0.423147 0.109020 O\n0.379208 0.302355 0.488228 O\n0.302355 0.488228 0.379208 O\n0.890980 0.011772 0.314126 O\n0.314126 0.923147 0.302355 O\n0.511772 0.620792 0.697645 O\n0.685874 0.109020 0.988228 O\n0.390980 0.076853 0.879208 O\n0.423147 0.814126 0.802355 O\n0.879208 0.988228 0.802355 O\n0.814126 0.802355 0.423147 O\n0.814126 0.511772 0.390980 O\n0.802355 0.423147 0.814126 O\n0.685874 0.076853 0.697645 O\n0.109020 0.988228 0.685874 O\n0.697645 0.511772 0.620792 O\n0.620792 0.697645 0.511772 O\n0.879208 0.390980 0.076853 O\n0.076853 0.879208 0.390980 O\n0.988228 0.685874 0.109020 O\n0.423147 0.109020 0.620792 O\n0.390980 0.814126 0.511772 O\n0.988228 0.802355 0.879208 O\n0.109020 0.620792 0.423147 O\n0.511772 0.390980 0.814126 O\n0.802355 0.879208 0.988228 O\n0.697645 0.685874 0.076853 O\n0.076853 0.697645 0.685874 O\n0.120792 0.609020 0.923147 O\n",
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{
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{
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{
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"structure_string": "Al4 Cr4 O14\n1.0\n5.550357 0.014271 3.263556\n1.856095 5.518736 3.284661\n-0.206718 -0.126932 6.887694\nAl Cr O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.628274 0.570666 0.677045 O\n0.371726 0.429334 0.322955 O\n0.227736 0.958513 0.098751 O\n0.123889 0.608871 0.650277 O\n0.838867 0.301192 0.016515 O\n0.852368 0.870787 0.359441 O\n0.331755 0.311298 0.014360 O\n0.422814 0.873753 0.357322 O\n0.876111 0.391129 0.349723 O\n0.668245 0.688702 0.985640 O\n0.147632 0.129213 0.640559 O\n0.772264 0.041487 0.901249 O\n0.577186 0.126247 0.642678 O\n0.161133 0.698808 0.983485 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Al-Cr-O",
"density": 4.149579892871564,
"density_atomic": 0.10182693073621665,
"volume": 216.05286382431723,
"volume_molar": 5.914094352505229,
"formula_full": "Al4 Cr4 O14",
"formula_reduced": "Al2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -173.32023016,
"energy_per_atom": -7.8781922799999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.70623016,
"band_gap": 0.0925000000000002,
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"total_magnetization": 4.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.118000Z",
"spacegroup": 12
},
{
"id": "mp-1093958",
"created_at": "2022-09-04T14:46:41.221129Z",
"structure_string": "Al2 Co1 Tc1\n1.0\n-4.865583 5.245422 7.415262\n4.865583 -5.245422 7.415262\n4.865583 5.245422 -7.415262\nAl Co Tc\n2 1 1\ndirect\n0.000000 0.247745 0.247745 Al\n0.000000 0.752255 0.752255 Al\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Tc\n",
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"elements": [
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"Tc"
],
"chemical_system": "Al-Co-Tc",
"density": 0.46261125025806615,
"density_atomic": 0.005283943690639424,
"volume": 757.0103381468755,
"volume_molar": 113.97057032739205,
"formula_full": "Al2 Co1 Tc1",
"formula_reduced": "Al2CoTc",
"formula_anonymous": "ABC2",
"energy": -14.23448042,
"energy_per_atom": -3.558620105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.23448042,
"band_gap": 0.0108000000000001,
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"is_magnetic": true,
"total_magnetization": 1.448412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.717000Z",
"spacegroup": 71
},
{
"id": "mp-862695",
"created_at": "2022-09-04T14:47:57.257031Z",
"structure_string": "Al2 Co1 Ru1\n1.0\n0.000000 2.942110 2.942110\n2.942110 0.000000 2.942110\n2.942110 2.942110 0.000000\nAl Co Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Co",
"Ru"
],
"chemical_system": "Al-Co-Ru",
"density": 6.975698534671093,
"density_atomic": 0.07853319695239772,
"volume": 50.93387452983187,
"volume_molar": 7.668274046770659,
"formula_full": "Al2 Co1 Ru1",
"formula_reduced": "Al2CoRu",
"formula_anonymous": "ABC2",
"energy": -26.50459165,
"energy_per_atom": -6.6261479125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.50459165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.881000Z",
"spacegroup": 225
}
]
}