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{
"id": "mp-1113981",
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"structure_string": "Rb2 Li1 Er1 Cl6\n1.0\n0.000000 5.221679 5.221679\n5.221679 0.000000 5.221679\n5.221679 5.221679 0.000000\nRb Li Er Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Er\n0.749783 0.250217 0.250217 Cl\n0.250217 0.250217 0.749783 Cl\n0.250217 0.749783 0.749783 Cl\n0.250217 0.749783 0.250217 Cl\n0.749783 0.250217 0.749783 Cl\n0.749783 0.749783 0.250217 Cl\n",
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{
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"structure_string": "Rb2 Li1 Eu1 Cl6\n1.0\n0.000000 5.284195 5.284195\n5.284195 0.000000 5.284195\n5.284195 5.284195 0.000000\nRb Li Eu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Eu\n0.743679 0.256321 0.256321 Cl\n0.256321 0.256321 0.743679 Cl\n0.256321 0.743679 0.743679 Cl\n0.256321 0.743679 0.256321 Cl\n0.743679 0.256321 0.743679 Cl\n0.743679 0.743679 0.256321 Cl\n",
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"volume": 295.0981609810795,
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"formula_full": "Rb2 Li1 Eu1 Cl6",
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{
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"structure_string": "Rb4 Li2 Fe2 F12\n1.0\n9.909967 -2.997565 0.000000\n9.909967 2.997565 0.000000\n9.003265 0.000000 5.112149\nRb Li Fe F\n4 2 2 12\ndirect\n0.872378 0.872378 0.872378 Rb\n0.127622 0.127622 0.127622 Rb\n0.282970 0.282970 0.282970 Rb\n0.717030 0.717030 0.717030 Rb\n0.403863 0.403863 0.403863 Li\n0.596137 0.596137 0.596137 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.804483 0.804483 0.276179 F\n0.276179 0.804483 0.804483 F\n0.804483 0.276179 0.804483 F\n0.195517 0.723821 0.195517 F\n0.195517 0.195517 0.723821 F\n0.723821 0.195517 0.195517 F\n0.161396 0.607741 0.607741 F\n0.607741 0.607741 0.161396 F\n0.607741 0.161396 0.607741 F\n0.392259 0.838604 0.392259 F\n0.838604 0.392259 0.392259 F\n0.392259 0.392259 0.838604 F\n",
"nsites": 20,
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"elements": [
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"formula_full": "Rb4 Li2 Fe2 F12",
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"updated_at": "2021-11-28T01:35:29.683000Z",
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{
"id": "mp-14638",
"created_at": "2022-09-04T14:43:35.747869Z",
"structure_string": "Rb4 Li2 Ga2 F12\n1.0\n9.830890 -2.983410 0.000000\n9.830890 2.983410 0.000000\n8.925506 0.000000 5.087483\nRb Li Ga F\n4 2 2 12\ndirect\n0.717124 0.717124 0.717124 Rb\n0.282876 0.282876 0.282876 Rb\n0.872438 0.872438 0.872438 Rb\n0.127562 0.127562 0.127562 Rb\n0.404058 0.404058 0.404058 Li\n0.595942 0.595942 0.595942 Li\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.193174 0.727535 0.193174 F\n0.806826 0.272465 0.806826 F\n0.193174 0.193174 0.727535 F\n0.727535 0.193174 0.193174 F\n0.806826 0.806826 0.272465 F\n0.272465 0.806826 0.806826 F\n0.164866 0.606735 0.606735 F\n0.606735 0.606735 0.164866 F\n0.606735 0.164866 0.606735 F\n0.393265 0.835134 0.393265 F\n0.835134 0.393265 0.393265 F\n0.393265 0.393265 0.835134 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-Ga-Li-Rb",
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"formula_full": "Rb4 Li2 Ga2 F12",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:15.930000Z",
"spacegroup": 166
},
{
"id": "mp-1113732",
"created_at": "2022-09-04T14:39:31.209686Z",
"structure_string": "Rb2 Li1 Ga1 F6\n1.0\n0.000000 4.165019 4.165019\n4.165019 0.000000 4.165019\n4.165019 4.165019 0.000000\nRb Li Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ga\n0.233795 0.233795 0.766205 F\n0.233795 0.766205 0.766205 F\n0.766205 0.766205 0.233795 F\n0.233795 0.766205 0.233795 F\n0.766205 0.233795 0.766205 F\n0.766205 0.233795 0.233795 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.155129612128697,
"density_atomic": 0.0692020633320914,
"volume": 144.50436184267141,
"volume_molar": 8.702256074505403,
"formula_full": "Rb2 Li1 Ga1 F6",
"formula_reduced": "Rb2LiGaF6",
"formula_anonymous": "ABC2D6",
"energy": -49.142827,
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},
{
"id": "mp-1209478",
"created_at": "2022-09-04T14:43:19.229352Z",
"structure_string": "Rb4 Li6 Ga2 O8\n1.0\n-2.494044 4.955141 5.823491\n2.494044 -4.955141 5.823491\n2.494044 4.955141 -5.823491\nRb Li Ga O\n4 6 2 8\ndirect\n0.128082 0.237163 0.365245 Rb\n0.871918 0.762837 0.634755 Rb\n0.628082 0.262837 0.890919 Rb\n0.371918 0.737163 0.109081 Rb\n0.490047 0.250000 0.240047 Li\n0.509953 0.750000 0.759953 Li\n0.009953 0.250000 0.759953 Li\n0.990047 0.750000 0.240047 Li\n0.250000 0.250000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.447623 0.595929 0.384979 O\n0.552377 0.404071 0.615021 O\n0.210950 0.062645 0.615021 O\n0.289050 0.904071 0.851694 O\n0.789050 0.937355 0.384979 O\n0.710950 0.095929 0.148306 O\n0.052377 0.437355 0.148306 O\n0.947623 0.562645 0.851694 O\n",
"nsites": 20,
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"formula_full": "Rb4 Li6 Ga2 O8",
"formula_reduced": "Rb2Li3GaO4",
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"updated_at": "2021-11-28T01:36:10.758000Z",
"spacegroup": 72
},
{
"id": "mp-1113979",
"created_at": "2022-09-04T14:46:53.176040Z",
"structure_string": "Rb2 Li1 Gd1 Cl6\n1.0\n0.000000 5.263704 5.263704\n5.263704 0.000000 5.263704\n5.263704 5.263704 0.000000\nRb Li Gd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Gd\n0.746864 0.253136 0.253136 Cl\n0.253136 0.253136 0.746864 Cl\n0.253136 0.746864 0.746864 Cl\n0.253136 0.746864 0.253136 Cl\n0.746864 0.253136 0.746864 Cl\n0.746864 0.746864 0.253136 Cl\n",
"nsites": 10,
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"elements": [
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],
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"volume": 291.67846983511583,
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"formula_full": "Rb2 Li1 Gd1 Cl6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:40.989000Z",
"spacegroup": 225
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{
"id": "mp-8450",
"created_at": "2022-09-04T14:46:08.751487Z",
"structure_string": "Rb4 Li4 Ge2 O8\n1.0\n5.681879 0.000000 0.000000\n0.497269 5.802975 0.000000\n2.412268 0.828698 8.609873\nRb Li Ge O\n4 4 2 8\ndirect\n0.469570 0.850072 0.728895 Rb\n0.530430 0.149928 0.271105 Rb\n0.788342 0.726741 0.018068 Rb\n0.211658 0.273259 0.981932 Rb\n0.069888 0.813812 0.560577 Li\n0.930112 0.186188 0.439423 Li\n0.304426 0.408811 0.580766 Li\n0.695574 0.591189 0.419234 Li\n0.144840 0.686625 0.276295 Ge\n0.855160 0.313375 0.723705 Ge\n0.011319 0.568643 0.723506 O\n0.988681 0.431357 0.276494 O\n0.901463 0.869193 0.389962 O\n0.098537 0.130807 0.610038 O\n0.272969 0.799752 0.084116 O\n0.727031 0.200248 0.915884 O\n0.364494 0.640422 0.391311 O\n0.635506 0.359578 0.608689 O\n",
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"elements": [
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],
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"formula_full": "Rb4 Li4 Ge2 O8",
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{
"id": "mp-1179724",
"created_at": "2022-09-04T14:43:34.169794Z",
"structure_string": "Rb2 Li4 H12 N6\n1.0\n4.431873 -5.616775 0.000000\n4.431873 5.616775 0.000000\n0.000000 0.000000 5.396675\nRb Li H N\n2 4 12 6\ndirect\n0.209587 0.790413 0.750000 Rb\n0.790413 0.209587 0.250000 Rb\n0.641505 0.641505 0.000000 Li\n0.641505 0.641505 0.500000 Li\n0.358495 0.358495 0.000000 Li\n0.358495 0.358495 0.500000 Li\n0.564563 0.256268 0.750000 H\n0.256268 0.564563 0.250000 H\n0.435437 0.743732 0.250000 H\n0.743732 0.435437 0.750000 H\n0.810404 0.943358 0.750000 H\n0.943358 0.810404 0.250000 H\n0.189596 0.056642 0.250000 H\n0.056642 0.189596 0.750000 H\n0.594432 0.969213 0.750000 H\n0.969213 0.594432 0.250000 H\n0.405568 0.030787 0.250000 H\n0.030787 0.405568 0.750000 H\n0.596167 0.403833 0.750000 N\n0.403833 0.596167 0.250000 N\n0.670749 0.864417 0.750000 N\n0.864417 0.670749 0.250000 N\n0.329251 0.135583 0.250000 N\n0.135583 0.329251 0.750000 N\n",
"nsites": 24,
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"elements": [
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],
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"volume": 268.67706412883734,
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"formula_full": "Rb2 Li4 H12 N6",
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"spacegroup": 63
},
{
"id": "mp-510073",
"created_at": "2022-09-04T14:46:19.691874Z",
"structure_string": "Rb4 Li4 H16 N8\n1.0\n3.878308 0.000000 0.000000\n0.000000 7.882328 0.000000\n0.000000 0.000000 11.725693\nRb Li H N\n4 4 16 8\ndirect\n0.750000 0.374508 0.758569 Rb\n0.250000 0.625492 0.241431 Rb\n0.750000 0.874508 0.741431 Rb\n0.250000 0.125492 0.258569 Rb\n0.750000 0.113446 0.497504 Li\n0.250000 0.886554 0.502496 Li\n0.750000 0.613446 0.002496 Li\n0.250000 0.386554 0.997504 Li\n0.750000 0.375163 0.175405 H\n0.250000 0.624837 0.824595 H\n0.750000 0.875163 0.324595 H\n0.250000 0.124837 0.675405 H\n0.750000 0.258113 0.062474 H\n0.250000 0.741887 0.937526 H\n0.750000 0.758113 0.437526 H\n0.250000 0.241887 0.562474 H\n0.545256 0.394746 0.426276 H\n0.045256 0.605254 0.573724 H\n0.954744 0.894746 0.073724 H\n0.454744 0.105254 0.926276 H\n0.454744 0.605254 0.573724 H\n0.954744 0.394746 0.426276 H\n0.045256 0.105254 0.926276 H\n0.545256 0.894746 0.073724 H\n0.750000 0.383290 0.087564 N\n0.250000 0.616710 0.912436 N\n0.750000 0.883290 0.412436 N\n0.250000 0.116710 0.587564 N\n0.750000 0.333690 0.387937 N\n0.250000 0.666310 0.612063 N\n0.750000 0.833690 0.112063 N\n0.250000 0.166310 0.887937 N\n",
"nsites": 32,
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"elements": [
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],
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"volume": 358.45555763985493,
"volume_molar": 6.745843200973437,
"formula_full": "Rb4 Li4 H16 N8",
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"energy": -149.08228469,
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},
{
"id": "mp-722455",
"created_at": "2022-09-04T14:45:41.273755Z",
"structure_string": "Rb2 Li4 H12 N6\n1.0\n5.376185 0.000000 0.000000\n-0.021322 6.981730 0.000000\n-0.015993 -1.411026 6.865454\nRb Li H N\n2 4 12 6\ndirect\n0.247022 0.207435 0.773350 Rb\n0.748066 0.786404 0.213951 Rb\n0.503428 0.644677 0.646743 Li\n0.002616 0.640955 0.646907 Li\n0.500371 0.357607 0.361232 Li\n0.993773 0.357159 0.358600 Li\n0.251953 0.562010 0.253123 H\n0.749664 0.243631 0.577739 H\n0.749782 0.431438 0.747688 H\n0.249057 0.751831 0.420780 H\n0.243774 0.812957 0.953020 H\n0.745251 0.944451 0.811700 H\n0.751415 0.181523 0.048673 H\n0.260425 0.082816 0.187827 H\n0.256243 0.593105 0.985593 H\n0.760240 0.982691 0.594752 H\n0.736890 0.400606 0.017915 H\n0.246110 0.003982 0.387190 H\n0.248768 0.601487 0.402536 N\n0.748703 0.394104 0.597625 N\n0.255019 0.670871 0.875898 N\n0.756691 0.870023 0.669241 N\n0.740208 0.322765 0.127220 N\n0.241140 0.131655 0.335786 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N-Rb",
"density": 1.8998606022518014,
"density_atomic": 0.0931332429649218,
"volume": 257.69531088957666,
"volume_molar": 6.466155980704132,
"formula_full": "Rb2 Li4 H12 N6",
"formula_reduced": "RbLi2(H2N)3",
"formula_anonymous": "AB2C3D6",
"energy": -113.18836509,
"energy_per_atom": -4.7161818787500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.02236509,
"band_gap": 1.9381,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.970000Z",
"spacegroup": 1
},
{
"id": "mp-1205883",
"created_at": "2022-09-04T14:41:53.849684Z",
"structure_string": "Rb2 Li1 Ho1 Cl6\n1.0\n0.000000 5.211835 5.211835\n5.211835 0.000000 5.211835\n5.211835 5.211835 0.000000\nRb Li Ho Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ho\n0.748221 0.251779 0.251779 Cl\n0.251779 0.748221 0.748221 Cl\n0.251779 0.748221 0.251779 Cl\n0.748221 0.251779 0.748221 Cl\n0.251779 0.251779 0.748221 Cl\n0.748221 0.748221 0.251779 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Ho",
"Cl"
],
"chemical_system": "Cl-Ho-Li-Rb",
"density": 3.2579969480439974,
"density_atomic": 0.035318156786830826,
"volume": 283.14048381281117,
"volume_molar": 17.051118483752504,
"formula_full": "Rb2 Li1 Ho1 Cl6",
"formula_reduced": "Rb2LiHoCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.19217688,
"energy_per_atom": -4.419217688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.50817688000001,
"band_gap": 5.1901,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.642000Z",
"spacegroup": 225
}
]
}