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{
"id": "mp-1105454",
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"structure_string": "Sr4 Gd2 Mo2 O12\n1.0\n5.898240 0.000000 0.000000\n0.000000 5.982191 0.000000\n-5.796844 0.000000 8.338096\nSr Gd Mo O\n4 2 2 12\ndirect\n0.237482 0.462729 0.749172 Sr\n0.237482 0.037271 0.249172 Sr\n0.762518 0.537271 0.250828 Sr\n0.762518 0.962729 0.750828 Sr\n0.500000 0.500000 0.500000 Gd\n0.500000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.774406 0.198440 0.541095 O\n0.774406 0.301560 0.041095 O\n0.225594 0.801560 0.458905 O\n0.225594 0.698440 0.958905 O\n0.148111 0.228418 0.947891 O\n0.148111 0.271582 0.447891 O\n0.851889 0.771582 0.052109 O\n0.851889 0.728418 0.552109 O\n0.321059 0.024223 0.731425 O\n0.321059 0.475777 0.231425 O\n0.678941 0.975777 0.268575 O\n0.678941 0.524223 0.768575 O\n",
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{
"id": "mp-1518802",
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"structure_string": "Sr2 Gd1 Nb1 O6\n1.0\n0.000000 -4.251467 -4.251467\n4.251467 0.000000 -4.251467\n4.251467 -4.251467 0.000000\nSr Gd Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Nb\n0.736189 0.263811 0.263811 O\n0.263811 0.736189 0.736189 O\n0.736189 0.263811 0.736189 O\n0.263811 0.736189 0.263811 O\n0.736189 0.736189 0.263811 O\n0.263811 0.263811 0.736189 O\n",
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"elements": [
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"density": 5.63336222832183,
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"formula_full": "Sr2 Gd1 Nb1 O6",
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"energy": -90.81989598,
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"updated_at": "2021-11-28T01:36:13.359000Z",
"spacegroup": 225
},
{
"id": "mp-1518774",
"created_at": "2022-09-04T14:44:58.061769Z",
"structure_string": "Sr8 Gd4 Nb4 O24\n1.0\n8.426562 -0.000000 -0.000000\n0.000000 8.426562 -0.000000\n0.000000 0.000000 8.426562\nSr Gd Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.750000 0.250000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.250000 0.250000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.250000 0.750000 Nb\n0.750000 0.750000 0.250000 Nb\n0.216445 0.291184 0.484447 O\n0.216445 0.708816 0.515553 O\n0.783555 0.291184 0.515553 O\n0.783555 0.708816 0.484447 O\n0.291184 0.484447 0.216445 O\n0.708816 0.515553 0.216445 O\n0.291184 0.515553 0.783555 O\n0.708816 0.484447 0.783555 O\n0.484447 0.216445 0.291184 O\n0.515553 0.216445 0.708816 O\n0.515553 0.783555 0.291184 O\n0.484447 0.783555 0.708816 O\n0.283555 0.208816 0.015553 O\n0.283555 0.791184 0.984447 O\n0.716445 0.208816 0.984447 O\n0.716445 0.791184 0.015553 O\n0.208816 0.015553 0.283555 O\n0.791184 0.984447 0.283555 O\n0.208816 0.984447 0.716445 O\n0.791184 0.015553 0.716445 O\n0.015553 0.283555 0.208816 O\n0.984447 0.283555 0.791184 O\n0.984447 0.716445 0.208816 O\n0.015553 0.716445 0.791184 O\n",
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"elements": [
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"density": 5.787924270569264,
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"formula_full": "Sr8 Gd4 Nb4 O24",
"formula_reduced": "Sr2GdNbO6",
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"energy": -365.5592563,
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"updated_at": "2021-11-28T01:36:50.052000Z",
"spacegroup": 201
},
{
"id": "mp-1218235",
"created_at": "2022-09-04T14:43:55.280393Z",
"structure_string": "Sr1 Gd1 Ni1 O4\n1.0\n-1.904724 1.904724 6.124740\n1.904724 -1.904724 6.124740\n1.904724 1.904724 -6.124740\nSr Gd Ni O\n1 1 1 4\ndirect\n0.642425 0.642425 0.000000 Sr\n0.362535 0.362535 0.000000 Gd\n0.002425 0.002425 0.000000 Ni\n0.837240 0.837240 0.000000 O\n0.176248 0.176248 0.000000 O\n0.489563 0.989563 0.500000 O\n0.989563 0.489563 0.500000 O\n",
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"elements": [
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],
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"density": 6.866995537463783,
"density_atomic": 0.07875647747566492,
"volume": 88.8815780538552,
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"formula_full": "Sr1 Gd1 Ni1 O4",
"formula_reduced": "SrGdNiO4",
"formula_anonymous": "ABCD4",
"energy": -59.74249796,
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"updated_at": "2021-11-28T01:36:21.944000Z",
"spacegroup": 107
},
{
"id": "mp-13936",
"created_at": "2022-09-04T14:48:24.629089Z",
"structure_string": "Sr2 Gd1 Re1 O6\n1.0\n0.000000 4.203931 4.203931\n4.203931 0.000000 4.203931\n4.203931 4.203931 0.000000\nSr Gd Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Re\n0.765928 0.765928 0.234072 O\n0.765928 0.234072 0.765928 O\n0.234072 0.765928 0.234072 O\n0.765928 0.234072 0.234072 O\n0.234072 0.234072 0.765928 O\n0.234072 0.765928 0.765928 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Gd-O-Re-Sr",
"density": 6.869275176736544,
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"formula_full": "Sr2 Gd1 Re1 O6",
"formula_reduced": "Sr2GdReO6",
"formula_anonymous": "ABC2D6",
"energy": -89.21144057999999,
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"updated_at": "2021-11-28T01:39:34.358000Z",
"spacegroup": 225
},
{
"id": "mp-17355",
"created_at": "2022-09-04T14:40:59.083679Z",
"structure_string": "Sr6 Gd2 Rh2 O12\n1.0\n4.783798 -4.949317 0.000000\n4.783798 4.949317 0.000000\n-0.336765 0.000000 6.875104\nSr Gd Rh O\n6 2 2 12\ndirect\n0.381099 0.118901 0.750000 Sr\n0.118901 0.750000 0.381099 Sr\n0.750000 0.381099 0.118901 Sr\n0.618901 0.881099 0.250000 Sr\n0.250000 0.618901 0.881099 Sr\n0.881099 0.250000 0.618901 Sr\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.087792 0.291763 0.953686 O\n0.953686 0.087792 0.291763 O\n0.291763 0.953686 0.087792 O\n0.412208 0.546314 0.208237 O\n0.208237 0.412208 0.546314 O\n0.546314 0.208237 0.412208 O\n0.912208 0.708237 0.046314 O\n0.046314 0.912208 0.708237 O\n0.708237 0.046314 0.912208 O\n0.587792 0.453686 0.791763 O\n0.453686 0.791763 0.587792 O\n0.791763 0.587792 0.453686 O\n",
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"density": 6.314670871856068,
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"formula_full": "Sr6 Gd2 Rh2 O12",
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"updated_at": "2021-11-28T01:35:10.697000Z",
"spacegroup": 167
},
{
"id": "mp-1079192",
"created_at": "2022-09-04T14:39:23.701685Z",
"structure_string": "Sr2 Gd1 Ru1 O6\n1.0\n-5.834943 0.000000 0.000000\n-2.917471 -2.917471 4.222216\n-2.917471 2.917471 4.222216\nSr Gd Ru O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Ru\n0.265556 0.734444 0.734444 O\n0.734444 0.265556 0.265556 O\n0.326717 0.791840 0.208160 O\n0.673283 0.208160 0.791840 O\n0.791840 0.673283 0.326717 O\n0.208160 0.326717 0.673283 O\n",
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"formula_full": "Sr2 Gd1 Ru1 O6",
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{
"id": "mp-1080787",
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"structure_string": "Sr2 Gd1 Ru1 O6\n1.0\n2.938247 5.046889 0.000000\n-2.938247 5.046889 0.000000\n0.000000 3.388878 4.853286\nSr Gd Ru O\n2 1 1 6\ndirect\n0.751514 0.751514 0.734474 Sr\n0.248486 0.248486 0.265526 Sr\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Ru\n0.731090 0.731090 0.182788 O\n0.268910 0.268910 0.817212 O\n0.311876 0.784638 0.683266 O\n0.215362 0.688124 0.316734 O\n0.688124 0.215362 0.316734 O\n0.784638 0.311876 0.683266 O\n",
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"formula_full": "Sr2 Gd1 Ru1 O6",
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},
{
"id": "mp-16796",
"created_at": "2022-09-04T14:47:23.527131Z",
"structure_string": "Sr4 Gd2 Ru2 O12\n1.0\n5.918952 0.000000 0.000000\n0.000000 5.837401 0.000000\n0.000000 5.770150 8.288330\nSr Gd Ru O\n4 2 2 12\ndirect\n0.539686 0.739519 0.750639 Sr\n0.039686 0.260481 0.749361 Sr\n0.960314 0.739519 0.250639 Sr\n0.460314 0.260481 0.249361 Sr\n0.000000 0.000000 0.500000 Gd\n0.500000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.522660 0.811995 0.267818 O\n0.022660 0.188005 0.232182 O\n0.477340 0.188005 0.732182 O\n0.977340 0.811995 0.767818 O\n0.771765 0.648861 0.544030 O\n0.271765 0.351139 0.955970 O\n0.228235 0.351139 0.455970 O\n0.728235 0.648861 0.044030 O\n0.196384 0.729353 0.041082 O\n0.696384 0.270647 0.458918 O\n0.803616 0.270647 0.958918 O\n0.303616 0.729353 0.541082 O\n",
"nsites": 20,
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"formula_full": "Sr4 Gd2 Ru2 O12",
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{
"id": "mp-1523327",
"created_at": "2022-09-04T14:42:49.925829Z",
"structure_string": "Sr2 Gd1 Sb1 O6\n1.0\n0.000000 -4.227318 -4.227318\n4.227318 0.000000 -4.227318\n4.227318 -4.227318 0.000000\nSr Gd Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Sb\n0.735954 0.264046 0.264046 O\n0.264046 0.735954 0.735954 O\n0.735954 0.264046 0.735954 O\n0.264046 0.735954 0.264046 O\n0.735954 0.735954 0.264046 O\n0.264046 0.264046 0.735954 O\n",
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{
"id": "mp-1523375",
"created_at": "2022-09-04T14:41:49.680484Z",
"structure_string": "Sr8 Gd4 Sb4 O24\n1.0\n8.409026 -0.000000 0.000000\n-0.000000 8.409026 -0.000000\n-0.000000 0.000000 8.409026\nSr Gd Sb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.750000 0.250000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.250000 0.250000 Sb\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.750000 Sb\n0.750000 0.750000 0.250000 Sb\n0.219197 0.287414 0.484457 O\n0.219197 0.712586 0.515543 O\n0.780803 0.287414 0.515543 O\n0.780803 0.712586 0.484457 O\n0.287414 0.484457 0.219197 O\n0.712586 0.515543 0.219197 O\n0.287414 0.515543 0.780803 O\n0.712586 0.484457 0.780803 O\n0.484457 0.219197 0.287414 O\n0.515543 0.219197 0.712586 O\n0.515543 0.780803 0.287414 O\n0.484457 0.780803 0.712586 O\n0.280803 0.212586 0.015543 O\n0.280803 0.787414 0.984457 O\n0.719197 0.212586 0.984457 O\n0.719197 0.787414 0.015543 O\n0.212586 0.015543 0.280803 O\n0.787414 0.984457 0.280803 O\n0.212586 0.984457 0.719197 O\n0.787414 0.015543 0.719197 O\n0.015543 0.280803 0.212586 O\n0.984457 0.280803 0.787414 O\n0.984457 0.719197 0.212586 O\n0.015543 0.719197 0.787414 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Gd",
"Sb",
"O"
],
"chemical_system": "Gd-O-Sb-Sr",
"density": 6.146518778526958,
"density_atomic": 0.06727022890302284,
"volume": 594.6166774259716,
"volume_molar": 8.952163324256789,
"formula_full": "Sr8 Gd4 Sb4 O24",
"formula_reduced": "Sr2GdSbO6",
"formula_anonymous": "ABC2D6",
"energy": -327.17752205,
"energy_per_atom": -8.17943805125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.68952205,
"band_gap": 3.3665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.885000Z",
"spacegroup": 201
},
{
"id": "mp-1101990",
"created_at": "2022-09-04T14:47:18.102299Z",
"structure_string": "Sr1 Gd2 Sc2 O7\n1.0\n4.045618 0.000000 0.000000\n0.000000 4.045618 0.000000\n-2.022809 -2.022809 10.178101\nSr Gd Sc O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.683408 0.683408 0.366816 Gd\n0.316592 0.316592 0.633184 Gd\n0.898095 0.898095 0.796190 Sc\n0.101905 0.101905 0.203810 Sc\n0.000000 0.000000 0.000000 O\n0.788846 0.788846 0.577692 O\n0.211154 0.211154 0.422308 O\n0.387010 0.887010 0.774020 O\n0.112990 0.612990 0.225980 O\n0.612990 0.112990 0.225980 O\n0.887010 0.387010 0.774020 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Sc",
"O"
],
"chemical_system": "Gd-O-Sc-Sr",
"density": 6.021010660120172,
"density_atomic": 0.0720351963079781,
"volume": 166.5852335391077,
"volume_molar": 8.359997707583164,
"formula_full": "Sr1 Gd2 Sc2 O7",
"formula_reduced": "SrGd2Sc2O7",
"formula_anonymous": "AB2C2D7",
"energy": -121.58930738,
"energy_per_atom": -10.132442281666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.78030737999998,
"band_gap": 2.6316,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0272775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.538000Z",
"spacegroup": 139
}
]
}