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{
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{
"id": "mp-1093657",
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{
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{
"id": "mp-1235476",
"created_at": "2022-09-04T14:42:19.424034Z",
"structure_string": "Rb2 Ba8 Li1 Sb6 O2\n1.0\n8.313979 0.259265 -4.131649\n-1.647942 8.151279 -4.135008\n-0.226075 -0.289510 10.636970\nRb Ba Li Sb O\n2 8 1 6 2\ndirect\n0.007768 0.006693 0.014254 Rb\n0.507219 0.506507 0.014205 Rb\n0.506441 0.692064 0.698788 Ba\n0.192788 0.005868 0.698904 Ba\n0.810218 0.003148 0.313319 Ba\n0.058480 0.553449 0.706499 Ba\n0.501942 0.309844 0.311719 Ba\n0.652747 0.147717 0.707390 Ba\n0.998115 0.498180 0.297875 Ba\n0.299713 0.799730 0.298036 Ba\n0.844987 0.361396 0.706991 Li\n0.875871 0.609220 0.985243 Sb\n0.625210 0.124538 0.006260 Sb\n0.103417 0.376435 0.980158 Sb\n0.381691 0.881008 0.006022 Sb\n0.251718 0.249956 0.500946 Sb\n0.750844 0.749263 0.500842 Sb\n0.747757 0.249348 0.495622 O\n0.247360 0.747066 0.494426 O\n",
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"formula_full": "Rb2 Ba8 Li1 Sb6 O2",
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{
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"created_at": "2022-09-04T14:47:40.622605Z",
"structure_string": "In2 Cu2 Se4\n1.0\n-2.939364 2.939364 5.901309\n2.939364 -2.939364 5.901309\n2.939364 2.939364 -5.901309\nIn Cu Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.375000 0.344355 0.469355 Se\n0.875000 0.905645 0.530645 Se\n0.655645 0.125000 0.030645 Se\n0.094355 0.625000 0.969355 Se\n",
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"spacegroup": 122
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{
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"created_at": "2022-09-04T14:39:17.008134Z",
"structure_string": "I8 O12 F24\n1.0\n8.746055 0.000000 0.000000\n0.000000 9.584731 0.000000\n0.000000 4.490344 9.029779\nI O F\n8 12 24\ndirect\n0.273629 0.421225 0.928907 I\n0.773629 0.078775 0.071093 I\n0.726371 0.578775 0.071093 I\n0.226371 0.921225 0.928907 I\n0.401673 0.335216 0.314441 I\n0.901673 0.164784 0.685559 I\n0.598327 0.664784 0.685559 I\n0.098327 0.835216 0.314441 I\n0.484974 0.487112 0.774401 O\n0.984974 0.012888 0.225599 O\n0.515026 0.512888 0.225599 O\n0.015026 0.987112 0.774401 O\n0.381522 0.290453 0.156733 O\n0.881522 0.209547 0.843267 O\n0.618478 0.709547 0.843267 O\n0.118478 0.790453 0.156733 O\n0.722742 0.400902 0.060144 O\n0.222742 0.099098 0.939856 O\n0.277258 0.599098 0.939856 O\n0.777258 0.900902 0.060144 O\n0.571354 0.203388 0.387846 F\n0.591694 0.646220 0.508087 F\n0.908306 0.146220 0.508087 F\n0.408306 0.353780 0.491913 F\n0.215488 0.658126 0.429257 F\n0.091694 0.853780 0.491913 F\n0.784512 0.341874 0.570743 F\n0.284512 0.158126 0.429257 F\n0.283680 0.944373 0.278640 F\n0.783680 0.555627 0.721360 F\n0.716320 0.055627 0.721360 F\n0.216320 0.444373 0.278640 F\n0.343714 0.995987 0.751596 F\n0.843714 0.504013 0.248404 F\n0.656286 0.004013 0.248404 F\n0.156286 0.495987 0.751596 F\n0.415630 0.848404 0.031357 F\n0.915630 0.651596 0.968643 F\n0.584370 0.151596 0.968643 F\n0.084370 0.348404 0.031357 F\n0.428646 0.796612 0.612154 F\n0.928646 0.703388 0.387846 F\n0.715488 0.841874 0.570743 F\n0.071354 0.296612 0.612154 F\n",
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"formula_full": "I8 O12 F24",
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{
"id": "mp-1111922",
"created_at": "2022-09-04T14:39:39.451163Z",
"structure_string": "K2 Li1 Ta1 Br6\n1.0\n0.000000 5.354927 5.354927\n5.354927 0.000000 5.354927\n5.354927 5.354927 0.000000\nK Li Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ta\n0.745643 0.745643 0.254357 Br\n0.745643 0.254357 0.254357 Br\n0.254357 0.254357 0.745643 Br\n0.745643 0.254357 0.745643 Br\n0.254357 0.745643 0.254357 Br\n0.254357 0.745643 0.745643 Br\n",
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"formula_full": "K2 Li1 Ta1 Br6",
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{
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:37:12.066000Z",
"spacegroup": 2
},
{
"id": "mp-1186606",
"created_at": "2022-09-04T14:47:22.514055Z",
"structure_string": "Pm1 Lu1 In2\n1.0\n0.000000 3.785377 3.785377\n3.785377 0.000000 3.785377\n3.785377 3.785377 0.000000\nPm Lu In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Lu",
"In"
],
"chemical_system": "In-Lu-Pm",
"density": 8.412804164157736,
"density_atomic": 0.03687249951720069,
"volume": 108.48193239880676,
"volume_molar": 16.33233667056047,
"formula_full": "Pm1 Lu1 In2",
"formula_reduced": "PmLuIn2",
"formula_anonymous": "ABC2",
"energy": -16.5153762,
"energy_per_atom": -4.12884405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.5153762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.467000Z",
"spacegroup": 225
}
]
}