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{
"id": "mp-1027873",
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"structure_string": "Cs1 Mg14 Zr1\n1.0\n6.574226 -0.057884 0.000000\n-3.337242 5.780272 0.000000\n0.000000 0.000000 10.558015\nCs Mg Zr\n1 14 1\ndirect\n0.162928 0.831464 0.125000 Cs\n0.164808 0.332403 0.625000 Mg\n0.168431 0.834215 0.625000 Mg\n0.665630 0.331610 0.125000 Mg\n0.667857 0.330362 0.625000 Mg\n0.665630 0.834020 0.125000 Mg\n0.667857 0.837494 0.625000 Mg\n0.335742 0.182406 0.387211 Mg\n0.335742 0.182406 0.862789 Mg\n0.335742 0.653337 0.387211 Mg\n0.335742 0.653337 0.862789 Mg\n0.837774 0.168888 0.370697 Mg\n0.837774 0.168888 0.879303 Mg\n0.815930 0.657966 0.392092 Mg\n0.815930 0.657966 0.857908 Mg\n0.186483 0.343241 0.125000 Zr\n",
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{
"id": "mp-1249486",
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"structure_string": "Mn12 Si12 O48\n1.0\n-5.782822 5.782822 5.782822\n5.782822 -5.782822 5.782822\n5.782822 5.782822 -5.782822\nMn Si O\n12 12 48\ndirect\n0.375000 0.125000 0.250000 Mn\n0.750000 0.125000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.375000 0.750000 0.125000 Mn\n0.125000 0.375000 0.750000 Mn\n0.125000 0.250000 0.375000 Mn\n0.625000 0.250000 0.875000 Mn\n0.250000 0.875000 0.625000 Mn\n0.625000 0.875000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.875000 0.750000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.625000 0.375000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.589934 0.896923 0.366976 O\n0.366976 0.589934 0.896923 O\n0.277042 0.306989 0.910066 O\n0.470053 0.603077 0.193011 O\n0.306989 0.896923 0.029947 O\n0.133024 0.029947 0.222958 O\n0.366976 0.277042 0.470053 O\n0.896923 0.366976 0.589934 O\n0.193011 0.222958 0.589934 O\n0.470053 0.366976 0.277042 O\n0.896923 0.029947 0.306989 O\n0.603077 0.910066 0.133024 O\n0.910066 0.133024 0.603077 O\n0.277042 0.470053 0.366976 O\n0.589934 0.193011 0.222958 O\n0.222958 0.589934 0.193011 O\n0.029947 0.306989 0.896923 O\n0.910066 0.277042 0.306989 O\n0.029947 0.222958 0.133024 O\n0.806989 0.777042 0.410066 O\n0.193011 0.470053 0.603077 O\n0.603077 0.193011 0.470053 O\n0.222958 0.133024 0.029947 O\n0.133024 0.603077 0.910066 O\n0.410066 0.103077 0.633024 O\n0.633024 0.410066 0.103077 O\n0.722958 0.693011 0.089934 O\n0.529947 0.396923 0.806989 O\n0.693011 0.103077 0.970053 O\n0.866976 0.970053 0.777042 O\n0.633024 0.722958 0.529947 O\n0.103077 0.633024 0.410066 O\n0.866976 0.396923 0.089934 O\n0.777042 0.866976 0.970053 O\n0.396923 0.806989 0.529947 O\n0.693011 0.089934 0.722958 O\n0.806989 0.529947 0.396923 O\n0.970053 0.777042 0.866976 O\n0.089934 0.722958 0.693011 O\n0.970053 0.693011 0.103077 O\n0.777042 0.410066 0.806989 O\n0.410066 0.806989 0.777042 O\n0.722958 0.529947 0.633024 O\n0.089934 0.866976 0.396923 O\n0.396923 0.089934 0.866976 O\n0.103077 0.970053 0.693011 O\n0.529947 0.633024 0.722958 O\n0.306989 0.910066 0.277042 O\n",
"nsites": 72,
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"elements": [
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"formula_full": "Mn12 Si12 O48",
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{
"id": "mp-1224754",
"created_at": "2022-09-04T14:45:30.951850Z",
"structure_string": "Fe3 Pd1\n1.0\n1.498045 -2.101420 0.000000\n1.498045 2.101420 0.000000\n0.000000 0.000000 8.226071\nFe Pd\n3 1\ndirect\n0.500000 0.500000 0.736938 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.263062 Fe\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"formula_full": "Fe3 Pd1",
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"updated_at": "2021-11-28T01:36:55.632000Z",
"spacegroup": 65
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{
"id": "mp-7433",
"created_at": "2022-09-04T14:45:30.955806Z",
"structure_string": "Na2 Cu2 Se2\n1.0\n4.087632 0.000000 0.000000\n0.000000 4.087632 0.000000\n0.000000 0.000000 6.874937\nNa Cu Se\n2 2 2\ndirect\n0.500000 0.000000 0.162042 Na\n0.000000 0.500000 0.837958 Na\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.723080 Se\n0.000000 0.500000 0.276920 Se\n",
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{
"id": "mp-774361",
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"structure_string": "Li8 Mn12 F32\n1.0\n8.841973 0.000000 0.000000\n0.000000 8.841973 0.000000\n0.000000 0.000000 8.841973\nLi Mn F\n8 12 32\ndirect\n0.985716 0.985716 0.985716 Li\n0.014284 0.485716 0.514284 Li\n0.264284 0.264284 0.264284 Li\n0.235716 0.735716 0.764284 Li\n0.514284 0.014284 0.485716 Li\n0.485716 0.514284 0.014284 Li\n0.764284 0.235716 0.735716 Li\n0.735716 0.764284 0.235716 Li\n0.149991 0.100009 0.625000 Mn\n0.100009 0.625000 0.149991 Mn\n0.125000 0.350009 0.899991 Mn\n0.399991 0.375000 0.649991 Mn\n0.375000 0.649991 0.399991 Mn\n0.350009 0.899991 0.125000 Mn\n0.625000 0.149991 0.100009 Mn\n0.649991 0.399991 0.375000 Mn\n0.600009 0.875000 0.850009 Mn\n0.899991 0.125000 0.350009 Mn\n0.850009 0.600009 0.875000 Mn\n0.875000 0.850009 0.600009 Mn\n0.132696 0.141253 0.385676 F\n0.141253 0.385676 0.132696 F\n0.108747 0.117304 0.864324 F\n0.117304 0.864324 0.108747 F\n0.147088 0.352912 0.647088 F\n0.135676 0.608747 0.382696 F\n0.102912 0.602912 0.897088 F\n0.114324 0.867304 0.641253 F\n0.385676 0.132696 0.141253 F\n0.382696 0.135676 0.608747 F\n0.397088 0.397088 0.397088 F\n0.364324 0.391253 0.882696 F\n0.352912 0.647088 0.147088 F\n0.391253 0.882696 0.364324 F\n0.358747 0.614324 0.632696 F\n0.367304 0.858747 0.885676 F\n0.647088 0.147088 0.352912 F\n0.608747 0.382696 0.135676 F\n0.632696 0.358747 0.614324 F\n0.614324 0.632696 0.358747 F\n0.641253 0.114324 0.867304 F\n0.617304 0.635676 0.891253 F\n0.602912 0.897088 0.102912 F\n0.635676 0.891253 0.617304 F\n0.864324 0.108747 0.117304 F\n0.897088 0.102912 0.602912 F\n0.882696 0.364324 0.391253 F\n0.867304 0.641253 0.114324 F\n0.891253 0.617304 0.635676 F\n0.885676 0.367304 0.858747 F\n0.858747 0.885676 0.367304 F\n0.852912 0.852912 0.852912 F\n",
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"formula_full": "Li8 Mn12 F32",
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{
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"structure_string": "Sr1 Mg14 Cu1\n1.0\n6.485731 0.000000 0.000000\n-3.242865 5.616807 0.000000\n-0.000000 -0.000000 10.358401\nSr Mg Cu\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Sr\n0.159717 0.829858 0.125000 Mg\n0.179120 0.839560 0.625000 Mg\n0.670142 0.340283 0.125000 Mg\n0.660440 0.320880 0.625000 Mg\n0.670142 0.829858 0.125000 Mg\n0.660440 0.839560 0.625000 Mg\n0.331987 0.168013 0.352279 Mg\n0.331987 0.168013 0.897721 Mg\n0.331987 0.663975 0.352279 Mg\n0.331987 0.663975 0.897721 Mg\n0.836025 0.168013 0.352279 Mg\n0.836025 0.168013 0.897721 Mg\n0.833333 0.666667 0.382910 Mg\n0.833333 0.666667 0.867090 Mg\n0.166667 0.333333 0.125000 Cu\n",
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{
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{
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"id": "mp-31271",
"created_at": "2022-09-04T14:45:30.988857Z",
"structure_string": "Rb8 C8 O24\n1.0\n10.710959 0.000000 0.000000\n0.000000 7.878144 0.000000\n0.000000 1.604516 7.883044\nRb C O\n8 8 24\ndirect\n0.913668 0.006105 0.251528 Rb\n0.413668 0.493895 0.748472 Rb\n0.086332 0.993895 0.748472 Rb\n0.586332 0.506105 0.251528 Rb\n0.512938 0.005637 0.254201 Rb\n0.012938 0.494363 0.745799 Rb\n0.487062 0.994363 0.745799 Rb\n0.987062 0.505637 0.254201 Rb\n0.225491 0.185716 0.036682 C\n0.274509 0.685716 0.036682 C\n0.774509 0.814284 0.963318 C\n0.725491 0.314284 0.963318 C\n0.778454 0.193869 0.552785 C\n0.278454 0.306131 0.447215 C\n0.221546 0.806131 0.447215 C\n0.721546 0.693869 0.552785 C\n0.705380 0.771841 0.827439 O\n0.205380 0.728159 0.172561 O\n0.294620 0.228159 0.172561 O\n0.794620 0.271841 0.827439 O\n0.790900 0.725729 0.693112 O\n0.290900 0.774271 0.306888 O\n0.209100 0.274271 0.306888 O\n0.709100 0.225729 0.693112 O\n0.698119 0.858087 0.066508 O\n0.198119 0.641913 0.933492 O\n0.301881 0.141913 0.933492 O\n0.801881 0.358087 0.066508 O\n0.605381 0.712003 0.547137 O\n0.105381 0.787997 0.452863 O\n0.394619 0.287997 0.452863 O\n0.894619 0.212003 0.547137 O\n0.796874 0.649455 0.448880 O\n0.296874 0.850545 0.551120 O\n0.203126 0.350545 0.551120 O\n0.703126 0.149455 0.448880 O\n0.390935 0.696631 0.032976 O\n0.109065 0.196631 0.032976 O\n0.609065 0.303369 0.967024 O\n0.890935 0.803369 0.967024 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"C",
"O"
],
"chemical_system": "C-O-Rb",
"density": 2.9052686857483017,
"density_atomic": 0.06013312433277185,
"volume": 665.1907820163016,
"volume_molar": 10.01468130389161,
"formula_full": "Rb8 C8 O24",
"formula_reduced": "RbCO3",
"formula_anonymous": "ABC3",
"energy": -269.40884153,
"energy_per_atom": -6.735221038250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.24884153,
"band_gap": 3.8719,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012585,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.484000Z",
"spacegroup": 14
}
]
}