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{
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"results": [
{
"id": "mp-1039943",
"created_at": "2022-09-04T14:41:55.600992Z",
"structure_string": "Rb1 Mg30 Si1 O32\n1.0\n8.634433 0.000000 0.000000\n0.000000 8.634433 0.000000\n0.000000 0.000000 8.651369\nRb Mg Si O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Rb\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\n0.249375 0.249375 0.000000 Mg\n0.249375 0.750625 0.000000 Mg\n0.750625 0.249375 0.000000 Mg\n0.750625 0.750625 0.000000 Mg\n0.250721 0.250721 0.500000 Mg\n0.250721 0.749279 0.500000 Mg\n0.749279 0.250721 0.500000 Mg\n0.749279 0.749279 0.500000 Mg\n0.000000 0.251548 0.251704 Mg\n0.000000 0.748452 0.251704 Mg\n0.500000 0.248153 0.253863 Mg\n0.500000 0.751847 0.253863 Mg\n0.000000 0.251548 0.748296 Mg\n0.000000 0.748452 0.748296 Mg\n0.500000 0.248153 0.746137 Mg\n0.500000 0.751847 0.746137 Mg\n0.251548 0.000000 0.251704 Mg\n0.248153 0.500000 0.253863 Mg\n0.748452 0.000000 0.251704 Mg\n0.751847 0.500000 0.253863 Mg\n0.251548 0.000000 0.748296 Mg\n0.248153 0.500000 0.746137 Mg\n0.748452 0.000000 0.748296 Mg\n0.751847 0.500000 0.746137 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.221636 O\n0.000000 0.500000 0.252230 O\n0.500000 0.000000 0.252230 O\n0.500000 0.500000 0.279001 O\n0.000000 0.000000 0.778365 O\n0.000000 0.500000 0.747770 O\n0.500000 0.000000 0.747770 O\n0.500000 0.500000 0.720999 O\n0.248848 0.248848 0.248312 O\n0.248848 0.751152 0.248312 O\n0.751152 0.248848 0.248312 O\n0.751152 0.751152 0.248312 O\n0.248848 0.248848 0.751688 O\n0.248848 0.751152 0.751688 O\n0.751152 0.248848 0.751688 O\n0.751152 0.751152 0.751688 O\n0.000000 0.216176 0.000000 O\n0.000000 0.783824 0.000000 O\n0.500000 0.218736 0.000000 O\n0.500000 0.781264 0.000000 O\n0.000000 0.243524 0.500000 O\n0.000000 0.756476 0.500000 O\n0.500000 0.242668 0.500000 O\n0.500000 0.757332 0.500000 O\n0.216176 0.000000 0.000000 O\n0.218736 0.500000 0.000000 O\n0.783824 0.000000 0.000000 O\n0.781264 0.500000 0.000000 O\n0.243524 0.000000 0.500000 O\n0.242668 0.500000 0.500000 O\n0.756476 0.000000 0.500000 O\n0.757332 0.500000 0.500000 O\n",
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"elements": [
"Rb",
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],
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"density_atomic": 0.09922645826785617,
"volume": 644.9892611024737,
"volume_molar": 6.069087686011703,
"formula_full": "Rb1 Mg30 Si1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -397.71059664,
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"updated_at": "2021-11-28T01:35:32.762000Z",
"spacegroup": 123
},
{
"id": "mp-1020860",
"created_at": "2022-09-04T14:45:57.891305Z",
"structure_string": "Rb16 Mg8 Si40 O96\n1.0\n13.647153 0.000000 0.000000\n0.000000 13.724873 0.000000\n0.000000 0.000000 13.928722\nRb Mg Si O\n16 8 40 96\ndirect\n0.346732 0.638529 0.144325 Rb\n0.653268 0.138529 0.355675 Rb\n0.153268 0.361471 0.644325 Rb\n0.846732 0.861471 0.855675 Rb\n0.653268 0.361471 0.855675 Rb\n0.346732 0.861471 0.644325 Rb\n0.846732 0.638529 0.355675 Rb\n0.153268 0.138529 0.144325 Rb\n0.107949 0.896393 0.409766 Rb\n0.892051 0.396393 0.090234 Rb\n0.392051 0.103607 0.909766 Rb\n0.607949 0.603607 0.590234 Rb\n0.892051 0.103607 0.590234 Rb\n0.107949 0.603607 0.909766 Rb\n0.607949 0.896393 0.090234 Rb\n0.392051 0.396393 0.409766 Rb\n0.560253 0.874052 0.834285 Mg\n0.439747 0.374052 0.665715 Mg\n0.939747 0.125948 0.334285 Mg\n0.060253 0.625948 0.165715 Mg\n0.439747 0.125948 0.165715 Mg\n0.560253 0.625948 0.334285 Mg\n0.060253 0.874052 0.665715 Mg\n0.939747 0.374052 0.834285 Mg\n0.892888 0.622084 0.662881 Si\n0.107112 0.122084 0.837119 Si\n0.607112 0.377916 0.162881 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Si\n0.657245 0.175553 0.072521 Si\n0.842755 0.675553 0.072521 Si\n0.157245 0.175553 0.427479 Si\n0.657245 0.324447 0.572521 Si\n0.342755 0.824447 0.927479 Si\n0.345117 0.978848 0.377567 O\n0.654883 0.478848 0.122433 O\n0.154883 0.021152 0.877567 O\n0.845117 0.521152 0.622433 O\n0.654883 0.021152 0.622433 O\n0.345117 0.521152 0.877567 O\n0.845117 0.978848 0.122433 O\n0.154883 0.478848 0.377567 O\n0.074006 0.611958 0.491870 O\n0.925994 0.111958 0.008130 O\n0.425994 0.388042 0.991870 O\n0.574006 0.888042 0.508130 O\n0.925994 0.388042 0.508130 O\n0.074006 0.888042 0.991870 O\n0.574006 0.611958 0.008130 O\n0.425994 0.111958 0.491870 O\n0.012059 0.881698 0.170979 O\n0.987941 0.381698 0.329021 O\n0.487941 0.118302 0.670979 O\n0.512059 0.618302 0.829021 O\n0.987941 0.118302 0.829021 O\n0.012059 0.618302 0.670979 O\n0.512059 0.881698 0.329021 O\n0.487941 0.381698 0.170979 O\n0.873998 0.234637 0.397983 O\n0.126002 0.734637 0.102017 O\n0.626002 0.765363 0.897983 O\n0.373998 0.265363 0.602017 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O\n0.656399 0.334628 0.454276 O\n0.156399 0.165372 0.545724 O\n0.843601 0.665372 0.954276 O\n0.575876 0.389798 0.623322 O\n0.424124 0.889798 0.876678 O\n0.924124 0.610202 0.123322 O\n0.075876 0.110202 0.376678 O\n0.424124 0.610202 0.376678 O\n0.575876 0.110202 0.123322 O\n0.075876 0.389798 0.876678 O\n0.924124 0.889798 0.623322 O\n0.356896 0.705455 0.912627 O\n0.643104 0.205455 0.587373 O\n0.143104 0.294545 0.412627 O\n0.856896 0.794545 0.087373 O\n0.643104 0.294545 0.087373 O\n0.356896 0.794545 0.412627 O\n0.856896 0.705455 0.587373 O\n0.143104 0.205455 0.912627 O\n0.555231 0.634047 0.195788 O\n0.444769 0.134047 0.304212 O\n0.944769 0.365953 0.695788 O\n0.055231 0.865953 0.804212 O\n0.444769 0.365953 0.804212 O\n0.555231 0.865953 0.695788 O\n0.055231 0.634047 0.304212 O\n0.944769 0.134047 0.195788 O\n0.305733 0.418774 0.139123 O\n0.694267 0.918774 0.360877 O\n0.194267 0.581226 0.639123 O\n0.805733 0.081226 0.860877 O\n0.694267 0.581226 0.860877 O\n0.305733 0.081226 0.639123 O\n0.805733 0.418774 0.360877 O\n0.194267 0.918774 0.139123 O\n",
"nsites": 160,
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"elements": [
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],
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"density": 2.6867813983102242,
"density_atomic": 0.061327931546814714,
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"formula_full": "Rb16 Mg8 Si40 O96",
"formula_reduced": "Rb2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1221.26007098,
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"updated_at": "2021-11-28T01:37:14.247000Z",
"spacegroup": 61
},
{
"id": "mp-1080284",
"created_at": "2022-09-04T14:48:00.258150Z",
"structure_string": "Rb16 Mg8 Si40 O96\n1.0\n13.634821 0.000000 0.000000\n-0.000000 13.658398 0.000000\n0.000000 0.000000 13.807915\nRb Mg Si O\n16 8 40 96\ndirect\n0.646675 0.152979 0.354227 Rb\n0.146675 0.347021 0.645773 Rb\n0.353325 0.652979 0.145773 Rb\n0.853325 0.847021 0.854227 Rb\n0.353325 0.847021 0.645773 Rb\n0.853325 0.652979 0.354227 Rb\n0.646675 0.347021 0.854227 Rb\n0.146675 0.152979 0.145773 Rb\n0.899691 0.389209 0.108870 Rb\n0.399691 0.110791 0.891130 Rb\n0.100309 0.889209 0.391130 Rb\n0.600309 0.610791 0.608870 Rb\n0.100309 0.610791 0.891130 Rb\n0.600309 0.889209 0.108870 Rb\n0.899691 0.110791 0.608870 Rb\n0.399691 0.389209 0.391130 Rb\n0.868612 0.828606 0.564939 Mg\n0.368612 0.671394 0.435061 Mg\n0.131388 0.328606 0.935061 Mg\n0.631388 0.171394 0.064939 Mg\n0.131388 0.171394 0.435061 Mg\n0.631388 0.328606 0.564939 Mg\n0.868612 0.671394 0.064939 Mg\n0.368612 0.828606 0.935061 Mg\n0.607079 0.656843 0.899621 Si\n0.107079 0.843157 0.100379 Si\n0.392921 0.156843 0.600379 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O\n0.436578 0.353564 0.796485 O\n0.936578 0.146436 0.203515 O\n",
"nsites": 160,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Rb-Si",
"density": 2.7259424881750096,
"density_atomic": 0.06222181470382804,
"volume": 2571.445412860265,
"volume_molar": 9.678503895563018,
"formula_full": "Rb16 Mg8 Si40 O96",
"formula_reduced": "Rb2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1218.6019388,
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"updated_at": "2021-11-28T01:38:30.959000Z",
"spacegroup": 61
},
{
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"structure_string": "Rb1 Mg30 W1 O32\n1.0\n8.651696 0.000000 0.000000\n0.000000 8.651696 0.000000\n0.000000 0.000000 8.643339\nRb Mg W O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247623 0.247623 0.000000 Mg\n0.752377 0.247623 0.000000 Mg\n0.247623 0.752377 0.000000 Mg\n0.752377 0.752377 0.000000 Mg\n0.249116 0.249116 0.500000 Mg\n0.750884 0.249116 0.500000 Mg\n0.249116 0.750884 0.500000 Mg\n0.750884 0.750884 0.500000 Mg\n0.251823 0.000000 0.253337 Mg\n0.748177 0.000000 0.253337 Mg\n0.244894 0.500000 0.254101 Mg\n0.755106 0.500000 0.254101 Mg\n0.251823 0.000000 0.746663 Mg\n0.748177 0.000000 0.746663 Mg\n0.244894 0.500000 0.745899 Mg\n0.755106 0.500000 0.745899 Mg\n0.000000 0.251823 0.253337 Mg\n0.500000 0.244894 0.254101 Mg\n0.000000 0.748177 0.253337 Mg\n0.500000 0.755106 0.254101 Mg\n0.000000 0.251823 0.746663 Mg\n0.500000 0.244894 0.745899 Mg\n0.000000 0.748177 0.746663 Mg\n0.500000 0.755106 0.745899 Mg\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.278999 O\n0.500000 0.000000 0.255989 O\n0.000000 0.500000 0.255989 O\n0.500000 0.500000 0.253618 O\n0.000000 0.000000 0.721001 O\n0.500000 0.000000 0.744011 O\n0.000000 0.500000 0.744011 O\n0.500000 0.500000 0.746382 O\n0.250774 0.250774 0.249087 O\n0.749226 0.250774 0.249087 O\n0.250774 0.749226 0.249087 O\n0.749226 0.749226 0.249087 O\n0.250774 0.250774 0.750913 O\n0.749226 0.250774 0.750913 O\n0.250774 0.749226 0.750913 O\n0.749226 0.749226 0.750913 O\n0.278876 0.000000 0.000000 O\n0.721124 0.000000 0.000000 O\n0.249974 0.500000 0.000000 O\n0.750026 0.500000 0.000000 O\n0.256214 0.000000 0.500000 O\n0.743786 0.000000 0.500000 O\n0.252442 0.500000 0.500000 O\n0.747558 0.500000 0.500000 O\n0.000000 0.278876 0.000000 O\n0.500000 0.249974 0.000000 O\n0.000000 0.721124 0.000000 O\n0.500000 0.750026 0.000000 O\n0.000000 0.256214 0.500000 O\n0.500000 0.252442 0.500000 O\n0.000000 0.743786 0.500000 O\n0.500000 0.747558 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-Rb-W",
"density": 3.876752936031508,
"density_atomic": 0.0989226917504593,
"volume": 646.9698596702697,
"volume_molar": 6.087724316268455,
"formula_full": "Rb1 Mg30 W1 O32",
"formula_reduced": "RbMg30WO32",
"formula_anonymous": "ABC30D32",
"energy": -404.40276972,
"energy_per_atom": -6.318793276875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.98076972,
"band_gap": 2.8539000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0026643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.447000Z",
"spacegroup": 123
}
]
}