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{
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{
"id": "mp-1038779",
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"structure_string": "Mg1 Al1\n1.0\n5.078565 -1.494710 0.000000\n5.078565 1.494710 0.000000\n4.638646 0.000000 2.551263\nMg Al\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n",
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{
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{
"id": "mp-1038767",
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"structure_string": "Mg2 Cd2\n1.0\n1.607753 5.718886 0.000000\n-1.607753 5.718886 0.000000\n0.000000 2.306885 4.780155\nMg Cd\n2 2\ndirect\n0.875998 0.875998 0.793041 Mg\n0.124002 0.124002 0.206959 Mg\n0.624445 0.624445 0.711432 Cd\n0.375555 0.375555 0.288568 Cd\n",
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"spacegroup": 12
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{
"id": "mp-1038761",
"created_at": "2022-09-04T14:40:26.507486Z",
"structure_string": "Mg6 Bi6\n1.0\n5.332016 0.000000 0.000000\n0.000000 3.542926 0.000000\n0.000000 0.000000 17.738614\nMg Bi\n6 6\ndirect\n-0.000000 0.500000 0.164571 Mg\n0.500000 0.500000 0.060227 Mg\n0.500000 0.000000 0.213718 Mg\n-0.000000 0.000000 0.664571 Mg\n0.500000 -0.000000 0.560227 Mg\n0.500000 0.500000 0.713718 Mg\n0.000000 0.000000 0.018030 Bi\n0.000000 -0.000000 0.305510 Bi\n0.500000 0.500000 0.404610 Bi\n0.000000 0.500000 0.518030 Bi\n-0.000000 0.500000 0.805510 Bi\n0.500000 0.000000 0.904610 Bi\n",
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"updated_at": "2021-11-28T01:34:49.752000Z",
"spacegroup": 38
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{
"id": "mp-1038760",
"created_at": "2022-09-04T14:44:01.142414Z",
"structure_string": "Ca8 Mg4\n1.0\n5.875340 0.000000 0.000000\n0.000000 3.771223 0.000000\n0.000000 0.000000 19.221805\nCa Mg\n8 4\ndirect\n0.000000 0.000000 0.997498 Ca\n0.000000 0.500000 0.169342 Ca\n0.000000 0.000000 0.334241 Ca\n0.500000 0.500000 0.055194 Ca\n0.000000 0.500000 0.497498 Ca\n0.000000 0.000000 0.669342 Ca\n0.000000 0.500000 0.834241 Ca\n0.500000 -0.000000 0.555194 Ca\n0.500000 0.500000 0.387596 Mg\n0.500000 0.000000 0.222797 Mg\n0.500000 0.000000 0.887596 Mg\n0.500000 0.500000 0.722797 Mg\n",
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{
"id": "mp-1038759",
"created_at": "2022-09-04T14:42:07.400210Z",
"structure_string": "Mg8 Bi4\n1.0\n5.285110 0.000000 0.000000\n0.000000 3.404985 0.000000\n0.000000 0.000000 17.360347\nMg Bi\n8 4\ndirect\n0.000000 0.000000 0.005920 Mg\n0.000000 0.500000 0.162664 Mg\n-0.000000 0.000000 0.330958 Mg\n0.500000 0.500000 0.055533 Mg\n0.000000 0.500000 0.505920 Mg\n0.000000 0.000000 0.662664 Mg\n-0.000000 0.500000 0.830959 Mg\n0.500000 0.000000 0.555533 Mg\n0.500000 0.500000 0.402883 Bi\n0.500000 0.000000 0.208708 Bi\n0.500000 0.000000 0.902883 Bi\n0.500000 0.500000 0.708708 Bi\n",
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{
"id": "mp-1038750",
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"structure_string": "Cs1 Mg30 Sb1 O32\n1.0\n8.723901 0.000000 0.000000\n0.000000 8.723901 0.000000\n0.000000 0.000000 8.799700\nCs Mg Sb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.262231 0.247027 Mg\n0.000000 0.262231 0.752973 Mg\n0.000000 0.737769 0.247027 Mg\n0.000000 0.737769 0.752973 Mg\n0.500000 0.251863 0.249156 Mg\n0.500000 0.251863 0.750844 Mg\n0.500000 0.748137 0.249156 Mg\n0.500000 0.748137 0.750844 Mg\n0.262231 0.000000 0.247027 Mg\n0.262231 0.000000 0.752973 Mg\n0.251863 0.500000 0.249156 Mg\n0.251863 0.500000 0.750844 Mg\n0.737769 0.000000 0.247027 Mg\n0.737769 0.000000 0.752973 Mg\n0.748137 0.500000 0.249156 Mg\n0.748137 0.500000 0.750844 Mg\n0.255887 0.255887 0.000000 Mg\n0.256202 0.256202 0.500000 Mg\n0.255887 0.744113 0.000000 Mg\n0.256202 0.743798 0.500000 Mg\n0.744113 0.255887 0.000000 Mg\n0.743798 0.256202 0.500000 Mg\n0.744113 0.744113 0.000000 Mg\n0.743798 0.743798 0.500000 Mg\n0.000000 0.000000 0.500000 Sb\n0.285874 0.000000 0.000000 O\n0.266012 0.000000 0.500000 O\n0.257635 0.500000 0.000000 O\n0.253756 0.500000 0.500000 O\n0.714126 0.000000 0.000000 O\n0.733988 0.000000 0.500000 O\n0.742365 0.500000 0.000000 O\n0.746244 0.500000 0.500000 O\n0.249527 0.249527 0.250139 O\n0.249527 0.249527 0.749861 O\n0.249527 0.750473 0.250139 O\n0.249527 0.750473 0.749861 O\n0.750473 0.249527 0.250139 O\n0.750473 0.249527 0.749861 O\n0.750473 0.750473 0.250139 O\n0.750473 0.750473 0.749861 O\n0.000000 0.000000 0.269783 O\n0.000000 0.000000 0.730217 O\n0.000000 0.500000 0.256291 O\n0.000000 0.500000 0.743709 O\n0.500000 0.000000 0.256291 O\n0.500000 0.000000 0.743709 O\n0.500000 0.500000 0.252267 O\n0.500000 0.500000 0.747733 O\n0.000000 0.285874 0.000000 O\n0.000000 0.266012 0.500000 O\n0.000000 0.714126 0.000000 O\n0.000000 0.733988 0.500000 O\n0.500000 0.257635 0.000000 O\n0.500000 0.253756 0.500000 O\n0.500000 0.742365 0.000000 O\n0.500000 0.746244 0.500000 O\n",
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{
"id": "mp-1038744",
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"structure_string": "Sr1 Mg30 Cr1 O32\n1.0\n8.586014 0.000000 0.000000\n0.000000 8.586014 0.000000\n0.000000 0.000000 8.653505\nSr Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254064 0.254064 0.000000 Mg\n0.254064 0.745936 0.000000 Mg\n0.745936 0.254064 0.000000 Mg\n0.745936 0.745936 0.000000 Mg\n0.250398 0.250398 0.500000 Mg\n0.250398 0.749602 0.500000 Mg\n0.749602 0.250398 0.500000 Mg\n0.749602 0.749602 0.500000 Mg\n0.000000 0.255023 0.255267 Mg\n0.000000 0.744977 0.255267 Mg\n0.500000 0.250738 0.251906 Mg\n0.500000 0.749262 0.251906 Mg\n0.000000 0.255023 0.744733 Mg\n0.000000 0.744977 0.744733 Mg\n0.500000 0.250738 0.748094 Mg\n0.500000 0.749262 0.748094 Mg\n0.255023 0.000000 0.255267 Mg\n0.250738 0.500000 0.251906 Mg\n0.744977 0.000000 0.255267 Mg\n0.749262 0.500000 0.251906 Mg\n0.255023 0.000000 0.744733 Mg\n0.250738 0.500000 0.748094 Mg\n0.744977 0.000000 0.744733 Mg\n0.749262 0.500000 0.748094 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.269833 O\n0.000000 0.500000 0.253068 O\n0.500000 0.000000 0.253068 O\n0.500000 0.500000 0.264404 O\n0.000000 0.000000 0.730167 O\n0.000000 0.500000 0.746932 O\n0.500000 0.000000 0.746932 O\n0.500000 0.500000 0.735596 O\n0.249597 0.249597 0.248873 O\n0.249597 0.750403 0.248873 O\n0.750403 0.249597 0.248873 O\n0.750403 0.750403 0.248873 O\n0.249597 0.249597 0.751127 O\n0.249597 0.750403 0.751127 O\n0.750403 0.249597 0.751127 O\n0.750403 0.750403 0.751127 O\n0.000000 0.270136 0.000000 O\n0.000000 0.729864 0.000000 O\n0.500000 0.251957 0.000000 O\n0.500000 0.748043 0.000000 O\n0.000000 0.253193 0.500000 O\n0.000000 0.746807 0.500000 O\n0.500000 0.248404 0.500000 O\n0.500000 0.751596 0.500000 O\n0.270136 0.000000 0.000000 O\n0.251957 0.500000 0.000000 O\n0.729864 0.000000 0.000000 O\n0.748043 0.500000 0.000000 O\n0.253193 0.000000 0.500000 O\n0.248404 0.500000 0.500000 O\n0.746807 0.000000 0.500000 O\n0.751596 0.500000 0.500000 O\n",
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},
{
"id": "mp-1038735",
"created_at": "2022-09-04T14:41:58.208680Z",
"structure_string": "Cs1 Mg30 Bi1 O32\n1.0\n8.716255 0.000000 0.000000\n0.000000 8.716255 0.000000\n0.000000 0.000000 8.899859\nCs Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.262059 0.245425 Mg\n0.000000 0.262059 0.754575 Mg\n0.000000 0.737941 0.245425 Mg\n0.000000 0.737941 0.754575 Mg\n0.500000 0.251377 0.248733 Mg\n0.500000 0.251377 0.751267 Mg\n0.500000 0.748623 0.248733 Mg\n0.500000 0.748623 0.751267 Mg\n0.262059 0.000000 0.245425 Mg\n0.262059 0.000000 0.754575 Mg\n0.251377 0.500000 0.248733 Mg\n0.251377 0.500000 0.751267 Mg\n0.737941 0.000000 0.245425 Mg\n0.737941 0.000000 0.754575 Mg\n0.748623 0.500000 0.248733 Mg\n0.748623 0.500000 0.751267 Mg\n0.255448 0.255448 0.000000 Mg\n0.257066 0.257066 0.500000 Mg\n0.255448 0.744552 0.000000 Mg\n0.257066 0.742934 0.500000 Mg\n0.744552 0.255448 0.000000 Mg\n0.742934 0.257066 0.500000 Mg\n0.744552 0.744552 0.000000 Mg\n0.742934 0.742934 0.500000 Mg\n0.000000 0.000000 0.500000 Bi\n0.286179 0.000000 0.000000 O\n0.269333 0.000000 0.500000 O\n0.257598 0.500000 0.000000 O\n0.254121 0.500000 0.500000 O\n0.713821 0.000000 0.000000 O\n0.730667 0.000000 0.500000 O\n0.742402 0.500000 0.000000 O\n0.745879 0.500000 0.500000 O\n0.249249 0.249249 0.250286 O\n0.249249 0.249249 0.749714 O\n0.249249 0.750751 0.250286 O\n0.249249 0.750751 0.749714 O\n0.750751 0.249249 0.250286 O\n0.750751 0.249249 0.749714 O\n0.750751 0.750751 0.250286 O\n0.750751 0.750751 0.749714 O\n0.000000 0.000000 0.262836 O\n0.000000 0.000000 0.737164 O\n0.000000 0.500000 0.255664 O\n0.000000 0.500000 0.744336 O\n0.500000 0.000000 0.255664 O\n0.500000 0.000000 0.744336 O\n0.500000 0.500000 0.251999 O\n0.500000 0.500000 0.748001 O\n0.000000 0.286179 0.000000 O\n0.000000 0.269333 0.500000 O\n0.000000 0.713821 0.000000 O\n0.000000 0.730667 0.500000 O\n0.500000 0.257598 0.000000 O\n0.500000 0.254121 0.500000 O\n0.500000 0.742402 0.000000 O\n0.500000 0.745879 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Cs-Mg-O",
"density": 3.887689752681864,
"density_atomic": 0.09465356878706338,
"volume": 676.1498886954497,
"volume_molar": 6.362296569659892,
"formula_full": "Cs1 Mg30 Bi1 O32",
"formula_reduced": "CsMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -389.65601201,
"energy_per_atom": -6.08837518765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.67201201,
"band_gap": 1.1799999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.597000Z",
"spacegroup": 123
}
]
}