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{
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:37:24.372000Z",
"spacegroup": 221
},
{
"id": "mp-1094746",
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"structure_string": "Sr1 Mg3\n1.0\n1.784341 -3.090569 0.000000\n1.784341 3.090569 0.000000\n0.000000 0.000000 10.942393\nSr Mg\n1 3\ndirect\n0.666667 0.333333 0.500000 Sr\n0.666667 0.333333 0.000000 Mg\n0.000000 0.000000 0.228180 Mg\n0.000000 0.000000 0.771820 Mg\n",
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"elements": [
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"updated_at": "2021-11-28T01:37:20.080000Z",
"spacegroup": 187
},
{
"id": "mp-1094320",
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"structure_string": "Sr1 Mg3\n1.0\n-2.786103 2.786103 3.642255\n2.786103 -2.786103 3.642255\n2.786103 2.786103 -3.642255\nSr Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n",
"nsites": 4,
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"spacegroup": 139
},
{
"id": "mp-1094302",
"created_at": "2022-09-04T14:43:35.274740Z",
"structure_string": "Sr1 Mg3\n1.0\n-1.813083 2.984066 5.582814\n1.813083 -2.984066 5.582814\n1.813083 2.984066 -5.582814\nSr Mg\n1 3\ndirect\n0.654092 0.000000 0.654092 Sr\n0.164032 0.500000 0.664032 Mg\n0.248725 0.241120 0.007605 Mg\n0.766485 0.758880 0.007605 Mg\n",
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"updated_at": "2021-11-28T01:36:17.899000Z",
"spacegroup": 44
},
{
"id": "mp-1016283",
"created_at": "2022-09-04T14:42:07.881227Z",
"structure_string": "Sr1 Mg3\n1.0\n3.481915 0.000000 0.000000\n0.000000 5.444842 0.000000\n0.000000 0.000000 6.303416\nSr Mg\n1 3\ndirect\n0.500000 0.000000 0.161739 Sr\n0.000000 0.000000 0.656331 Mg\n0.000000 0.500000 0.373382 Mg\n0.500000 0.500000 0.808548 Mg\n",
"nsites": 4,
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"formula_full": "Sr1 Mg3",
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"updated_at": "2021-11-28T01:35:32.859000Z",
"spacegroup": 25
},
{
"id": "mp-1094338",
"created_at": "2022-09-04T14:41:00.437129Z",
"structure_string": "Sr2 Mg6\n1.0\n3.597413 -6.230902 0.000000\n3.597413 6.230902 0.000000\n0.000000 0.000000 5.327907\nSr Mg\n2 6\ndirect\n0.333333 0.666667 0.250000 Sr\n0.666667 0.333333 0.750000 Sr\n0.306360 0.153180 0.250000 Mg\n0.846820 0.153180 0.250000 Mg\n0.846820 0.693640 0.250000 Mg\n0.693640 0.846820 0.750000 Mg\n0.153180 0.306360 0.750000 Mg\n0.153180 0.846820 0.750000 Mg\n",
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"updated_at": "2021-11-28T01:35:09.332000Z",
"spacegroup": 194
},
{
"id": "mp-971944",
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"structure_string": "Sr1 Mg3\n1.0\n0.000000 3.847516 3.847516\n3.847516 0.000000 3.847516\n3.847516 3.847516 0.000000\nSr Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"elements": [
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"updated_at": "2021-11-28T01:36:55.644000Z",
"spacegroup": 225
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{
"id": "mp-1037969",
"created_at": "2022-09-04T14:47:39.113171Z",
"structure_string": "Sr1 Mg30 Al1 O32\n1.0\n8.639804 0.000000 0.000000\n0.000000 8.639804 0.000000\n0.000000 0.000000 8.586937\nSr Mg Al O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256817 0.000000 0.246430 Mg\n0.256817 0.000000 0.753570 Mg\n0.743183 0.000000 0.246430 Mg\n0.743183 0.000000 0.753570 Mg\n0.250951 0.500000 0.250272 Mg\n0.250951 0.500000 0.749728 Mg\n0.749049 0.500000 0.250272 Mg\n0.749049 0.500000 0.749728 Mg\n0.000000 0.256817 0.246430 Mg\n0.000000 0.256817 0.753570 Mg\n0.500000 0.250951 0.250272 Mg\n0.500000 0.250951 0.749728 Mg\n0.000000 0.743183 0.246430 Mg\n0.000000 0.743183 0.753570 Mg\n0.500000 0.749049 0.250272 Mg\n0.500000 0.749049 0.749728 Mg\n0.251158 0.251158 0.000000 Mg\n0.255524 0.255524 0.500000 Mg\n0.748842 0.251158 0.000000 Mg\n0.744476 0.255524 0.500000 Mg\n0.251158 0.748842 0.000000 Mg\n0.255524 0.744476 0.500000 Mg\n0.748842 0.748842 0.000000 Mg\n0.744476 0.744476 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.238494 0.000000 O\n0.000000 0.269417 0.500000 O\n0.500000 0.248412 0.000000 O\n0.500000 0.252911 0.500000 O\n0.000000 0.761506 0.000000 O\n0.000000 0.730583 0.500000 O\n0.500000 0.751588 0.000000 O\n0.500000 0.747089 0.500000 O\n0.248944 0.248944 0.250121 O\n0.248944 0.248944 0.749880 O\n0.751056 0.248944 0.250121 O\n0.751056 0.248944 0.749880 O\n0.248944 0.751056 0.250121 O\n0.248944 0.751056 0.749880 O\n0.751056 0.751056 0.250121 O\n0.751056 0.751056 0.749880 O\n0.000000 0.000000 0.219098 O\n0.000000 0.000000 0.780902 O\n0.500000 0.000000 0.244325 O\n0.500000 0.000000 0.755675 O\n0.000000 0.500000 0.244325 O\n0.000000 0.500000 0.755675 O\n0.500000 0.500000 0.248784 O\n0.500000 0.500000 0.751216 O\n0.238494 0.000000 0.000000 O\n0.269417 0.000000 0.500000 O\n0.761506 0.000000 0.000000 O\n0.730583 0.000000 0.500000 O\n0.248412 0.500000 0.000000 O\n0.252911 0.500000 0.500000 O\n0.751588 0.500000 0.000000 O\n0.747089 0.500000 0.500000 O\n",
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"formula_full": "Sr1 Mg30 Al1 O32",
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"energy": -402.94677591,
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},
{
"id": "mp-1037957",
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"structure_string": "Sr1 Mg30 Al1 O32\n1.0\n8.616651 0.000000 0.000000\n0.000000 8.616651 0.000000\n0.000000 0.000000 8.625552\nSr Mg Al O\n1 30 1 32\ndirect\n0.500000 0.500000 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\n0.245482 0.245482 0.000000 Mg\n0.245482 0.754518 0.000000 Mg\n0.754518 0.245482 0.000000 Mg\n0.754518 0.754518 0.000000 Mg\n0.249935 0.249935 0.500000 Mg\n0.249935 0.750065 0.500000 Mg\n0.750065 0.249935 0.500000 Mg\n0.750065 0.750065 0.500000 Mg\n0.000000 0.250103 0.251433 Mg\n0.000000 0.749897 0.251433 Mg\n0.500000 0.245353 0.255923 Mg\n0.500000 0.754647 0.255923 Mg\n0.000000 0.250103 0.748567 Mg\n0.000000 0.749897 0.748567 Mg\n0.500000 0.245353 0.744077 Mg\n0.500000 0.754647 0.744077 Mg\n0.250103 0.000000 0.251433 Mg\n0.245353 0.500000 0.255923 Mg\n0.749897 0.000000 0.251433 Mg\n0.754647 0.500000 0.255923 Mg\n0.250103 0.000000 0.748567 Mg\n0.245353 0.500000 0.744077 Mg\n0.749897 0.000000 0.748567 Mg\n0.754647 0.500000 0.744077 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.235206 O\n0.000000 0.500000 0.251502 O\n0.500000 0.000000 0.251502 O\n0.500000 0.500000 0.269822 O\n0.000000 0.000000 0.764794 O\n0.000000 0.500000 0.748498 O\n0.500000 0.000000 0.748498 O\n0.500000 0.500000 0.730178 O\n0.249824 0.249824 0.249222 O\n0.249824 0.750176 0.249222 O\n0.750176 0.249824 0.249222 O\n0.750176 0.750176 0.249222 O\n0.249824 0.249824 0.750778 O\n0.249824 0.750176 0.750778 O\n0.750176 0.249824 0.750778 O\n0.750176 0.750176 0.750778 O\n0.000000 0.230619 0.000000 O\n0.000000 0.769381 0.000000 O\n0.500000 0.228410 0.000000 O\n0.500000 0.771590 0.000000 O\n0.000000 0.246416 0.500000 O\n0.000000 0.753584 0.500000 O\n0.500000 0.245600 0.500000 O\n0.500000 0.754400 0.500000 O\n0.230619 0.000000 0.000000 O\n0.228410 0.500000 0.000000 O\n0.769381 0.000000 0.000000 O\n0.771590 0.500000 0.000000 O\n0.246416 0.000000 0.500000 O\n0.245600 0.500000 0.500000 O\n0.753584 0.000000 0.500000 O\n0.754400 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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{
"id": "mp-1038678",
"created_at": "2022-09-04T14:44:20.417295Z",
"structure_string": "Sr1 Mg30 Bi1 O32\n1.0\n8.703109 0.000000 0.000000\n0.000000 8.703109 0.000000\n0.000000 0.000000 8.709836\nSr Mg Bi 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\n0.248167 0.248167 0.000000 Mg\n0.248167 0.751833 0.000000 Mg\n0.751833 0.248167 0.000000 Mg\n0.751833 0.751833 0.000000 Mg\n0.249740 0.249740 0.500000 Mg\n0.249740 0.750260 0.500000 Mg\n0.750260 0.249740 0.500000 Mg\n0.750260 0.750260 0.500000 Mg\n0.000000 0.254280 0.255429 Mg\n0.000000 0.745720 0.255429 Mg\n0.500000 0.243801 0.256900 Mg\n0.500000 0.756199 0.256900 Mg\n0.000000 0.254280 0.744571 Mg\n0.000000 0.745720 0.744571 Mg\n0.500000 0.243801 0.743100 Mg\n0.500000 0.756199 0.743100 Mg\n0.254280 0.000000 0.255429 Mg\n0.243801 0.500000 0.256900 Mg\n0.745720 0.000000 0.255429 Mg\n0.756199 0.500000 0.256900 Mg\n0.254280 0.000000 0.744571 Mg\n0.243801 0.500000 0.743100 Mg\n0.745720 0.000000 0.744571 Mg\n0.756199 0.500000 0.743100 Mg\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.269777 O\n0.000000 0.500000 0.255073 O\n0.500000 0.000000 0.255073 O\n0.500000 0.500000 0.270012 O\n0.000000 0.000000 0.730223 O\n0.000000 0.500000 0.744927 O\n0.500000 0.000000 0.744927 O\n0.500000 0.500000 0.729988 O\n0.250586 0.250586 0.248181 O\n0.250586 0.749414 0.248181 O\n0.749414 0.250586 0.248181 O\n0.749414 0.749414 0.248181 O\n0.250586 0.250586 0.751819 O\n0.250586 0.749414 0.751819 O\n0.749414 0.250586 0.751819 O\n0.749414 0.749414 0.751819 O\n0.000000 0.268015 0.000000 O\n0.000000 0.731985 0.000000 O\n0.500000 0.234089 0.000000 O\n0.500000 0.765911 0.000000 O\n0.000000 0.253361 0.500000 O\n0.000000 0.746639 0.500000 O\n0.500000 0.247526 0.500000 O\n0.500000 0.752474 0.500000 O\n0.268015 0.000000 0.000000 O\n0.234089 0.500000 0.000000 O\n0.731985 0.000000 0.000000 O\n0.765911 0.500000 0.000000 O\n0.253361 0.000000 0.500000 O\n0.247526 0.500000 0.500000 O\n0.746639 0.000000 0.500000 O\n0.752474 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Sr",
"density": 3.8705323390066813,
"density_atomic": 0.097011037849779,
"volume": 659.7187435423957,
"volume_molar": 6.207686149410387,
"formula_full": "Sr1 Mg30 Bi1 O32",
"formula_reduced": "SrMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -396.50083233,
"energy_per_atom": -6.19532550515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.51683233,
"band_gap": 0.1676999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.435000Z",
"spacegroup": 123
}
]
}