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{
"id": "mp-1110668",
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"structure_string": "Rb2 Li1 Mo1 Cl6\n1.0\n0.000000 5.086448 5.086448\n5.086448 0.000000 5.086448\n5.086448 5.086448 0.000000\nRb Li Mo 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 Mo\n0.757270 0.242730 0.242730 Cl\n0.242730 0.242730 0.757270 Cl\n0.242730 0.757270 0.757270 Cl\n0.242730 0.757270 0.242730 Cl\n0.757270 0.242730 0.757270 Cl\n0.757270 0.757270 0.242730 Cl\n",
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{
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{
"id": "mp-1110749",
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"nsites": 10,
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"spacegroup": 225
},
{
"id": "mp-1204616",
"created_at": "2022-09-04T14:44:26.946543Z",
"structure_string": "Rb8 Li8 Mo8 O40\n1.0\n7.937636 0.000000 0.000000\n0.000000 11.065445 0.000000\n0.000000 0.000000 12.981077\nRb Li Mo O\n8 8 8 40\ndirect\n0.808400 0.703402 0.371707 Rb\n0.308400 0.296598 0.128293 Rb\n0.191600 0.796598 0.871707 Rb\n0.691600 0.203402 0.628293 Rb\n0.191600 0.296598 0.628293 Rb\n0.691600 0.703402 0.871707 Rb\n0.808400 0.203402 0.128293 Rb\n0.308400 0.796598 0.371707 Rb\n0.984027 0.417034 0.323547 Li\n0.484027 0.582966 0.176453 Li\n0.015973 0.082966 0.823547 Li\n0.515973 0.917034 0.676453 Li\n0.015973 0.582966 0.676453 Li\n0.515973 0.417034 0.823547 Li\n0.984027 0.917034 0.176453 Li\n0.484027 0.082966 0.323547 Li\n0.062773 0.623251 0.125936 Mo\n0.562774 0.376749 0.374064 Mo\n0.937226 0.876749 0.625936 Mo\n0.437227 0.123251 0.874064 Mo\n0.937226 0.376749 0.874064 Mo\n0.437227 0.623251 0.625936 Mo\n0.062773 0.123251 0.374064 Mo\n0.562774 0.876749 0.125936 Mo\n0.941335 0.511900 0.197842 O\n0.441335 0.488100 0.302158 O\n0.058665 0.988100 0.697842 O\n0.558665 0.011900 0.802158 O\n0.058665 0.488100 0.802158 O\n0.558665 0.511900 0.697842 O\n0.941335 0.011900 0.302158 O\n0.441335 0.988100 0.197842 O\n0.966866 0.662000 0.007776 O\n0.466866 0.338000 0.492224 O\n0.033134 0.838000 0.507776 O\n0.533134 0.162000 0.992224 O\n0.033134 0.338000 0.992224 O\n0.533134 0.662000 0.507776 O\n0.966866 0.162000 0.492224 O\n0.466866 0.838000 0.007776 O\n0.073531 0.758234 0.204463 O\n0.573531 0.241766 0.295537 O\n0.926469 0.741766 0.704463 O\n0.426469 0.258234 0.795537 O\n0.926469 0.241766 0.795537 O\n0.426469 0.758234 0.704463 O\n0.073531 0.258234 0.295537 O\n0.573531 0.741766 0.204463 O\n0.273759 0.567275 0.102859 O\n0.773759 0.432725 0.397141 O\n0.726241 0.932725 0.602859 O\n0.226241 0.067275 0.897141 O\n0.726241 0.432725 0.897141 O\n0.226241 0.567275 0.602859 O\n0.273759 0.067275 0.397141 O\n0.773759 0.932725 0.102859 O\n0.145197 0.543699 0.396066 O\n0.645197 0.456301 0.103934 O\n0.854803 0.956301 0.896066 O\n0.354803 0.043699 0.603934 O\n0.854803 0.456301 0.603934 O\n0.354803 0.543699 0.896066 O\n0.145197 0.043699 0.103934 O\n0.645197 0.956301 0.396066 O\n",
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"elements": [
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],
"chemical_system": "Li-Mo-O-Rb",
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"formula_full": "Rb8 Li8 Mo8 O40",
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"spacegroup": 61
},
{
"id": "mp-556209",
"created_at": "2022-09-04T14:39:28.113387Z",
"structure_string": "Rb2 Li2 Mo2 O8\n1.0\n2.900145 4.971224 0.000000\n-2.900145 4.971224 0.000000\n0.000000 3.627477 9.568834\nRb Li Mo O\n2 2 2 8\ndirect\n0.476277 0.028958 0.497711 Rb\n0.028958 0.476277 0.997711 Rb\n0.616753 0.132321 0.127597 Li\n0.132321 0.616753 0.627597 Li\n0.747685 0.251327 0.751888 Mo\n0.251327 0.747685 0.251888 Mo\n0.916151 0.997286 0.222933 O\n0.702772 0.274846 0.929837 O\n0.317619 0.429403 0.218457 O\n0.429403 0.317619 0.718457 O\n0.274846 0.702772 0.429837 O\n0.862755 0.495646 0.636578 O\n0.495646 0.862755 0.136578 O\n0.997286 0.916151 0.722933 O\n",
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],
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},
{
"id": "mp-1110630",
"created_at": "2022-09-04T14:43:04.810344Z",
"structure_string": "Rb2 Li1 Nb1 F6\n1.0\n0.000000 4.271549 4.271549\n4.271549 0.000000 4.271549\n4.271549 4.271549 0.000000\nRb Li Nb 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 Nb\n0.248223 0.248223 0.751777 F\n0.248223 0.751777 0.751777 F\n0.751777 0.751777 0.248223 F\n0.248223 0.751777 0.248223 F\n0.751777 0.248223 0.751777 F\n0.751777 0.248223 0.248223 F\n",
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{
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"structure_string": "Rb8 Li4 Nb4 S16\n1.0\n7.188016 0.000000 0.000000\n1.265527 11.499125 0.000000\n0.487569 3.793884 11.448348\nRb Li Nb S\n8 4 4 16\ndirect\n0.263884 0.376079 0.276688 Rb\n0.736116 0.623921 0.723312 Rb\n0.752075 0.154610 0.857280 Rb\n0.751480 0.650377 0.349189 Rb\n0.247925 0.845390 0.142720 Rb\n0.684380 0.097280 0.249615 Rb\n0.315620 0.902720 0.750385 Rb\n0.248520 0.349623 0.650811 Rb\n0.176784 0.011303 0.415298 Li\n0.778210 0.478188 0.070939 Li\n0.823216 0.988697 0.584702 Li\n0.221790 0.521812 0.929061 Li\n0.217760 0.230829 0.014359 Nb\n0.782240 0.769171 0.985641 Nb\n0.775685 0.272614 0.485585 Nb\n0.224315 0.727386 0.514415 Nb\n0.761967 0.378788 0.289692 S\n0.252730 0.599730 0.402931 S\n0.747270 0.400270 0.597069 S\n0.947130 0.853457 0.467743 S\n0.238033 0.621212 0.710308 S\n0.545526 0.143753 0.531428 S\n0.031947 0.626315 0.059690 S\n0.732150 0.894638 0.099054 S\n0.531965 0.659927 0.994217 S\n0.968053 0.373685 0.940310 S\n0.052870 0.146543 0.532257 S\n0.170845 0.117522 0.205328 S\n0.454474 0.856247 0.468572 S\n0.267850 0.105362 0.900946 S\n0.468035 0.340073 0.005783 S\n0.829155 0.882478 0.794672 S\n",
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{
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"structure_string": "Rb2 Li1 Nd1 Br6\n1.0\n0.000000 5.631595 5.631595\n5.631595 0.000000 5.631595\n5.631595 5.631595 0.000000\nRb Li Nd Br\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 Nd\n0.744284 0.255716 0.255716 Br\n0.255716 0.255716 0.744284 Br\n0.255716 0.744284 0.744284 Br\n0.255716 0.744284 0.255716 Br\n0.744284 0.255716 0.744284 Br\n0.744284 0.744284 0.255716 Br\n",
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{
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"structure_string": "Rb2 Li1 Nd1 Cl6\n1.0\n0.000000 5.325808 5.325808\n5.325808 0.000000 5.325808\n5.325808 5.325808 0.000000\nRb Li Nd 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 Nd\n0.744005 0.255995 0.255995 Cl\n0.255995 0.255995 0.744005 Cl\n0.255995 0.744005 0.744005 Cl\n0.255995 0.744005 0.255995 Cl\n0.744005 0.255995 0.744005 Cl\n0.744005 0.744005 0.255995 Cl\n",
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{
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{
"id": "mp-1110748",
"created_at": "2022-09-04T14:45:42.584317Z",
"structure_string": "Rb2 Li1 Nd1 I6\n1.0\n0.000000 6.087212 6.087212\n6.087212 0.000000 6.087212\n6.087212 6.087212 0.000000\nRb Li Nd I\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 Nd\n0.745062 0.254938 0.254938 I\n0.254938 0.254938 0.745062 I\n0.254938 0.745062 0.745062 I\n0.254938 0.745062 0.254938 I\n0.745062 0.254938 0.745062 I\n0.745062 0.745062 0.254938 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Nd",
"I"
],
"chemical_system": "I-Li-Nd-Rb",
"density": 3.9885123474477813,
"density_atomic": 0.022167398195111335,
"volume": 451.11293224323185,
"volume_molar": 27.166655766250845,
"formula_full": "Rb2 Li1 Nd1 I6",
"formula_reduced": "Rb2LiNdI6",
"formula_anonymous": "ABC2D6",
"energy": -34.02906674,
"energy_per_atom": -3.4029066739999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.755066740000004,
"band_gap": 2.9632,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0444034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.769000Z",
"spacegroup": 225
},
{
"id": "mp-1113709",
"created_at": "2022-09-04T14:46:36.338454Z",
"structure_string": "Rb2 Li1 Ni1 F6\n1.0\n5.846093 0.000000 0.000000\n2.923047 5.062865 0.000000\n2.923047 1.687622 4.773315\nRb Li Ni 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 Ni\n0.232864 0.767136 0.232864 F\n0.767136 0.767136 0.232864 F\n0.767136 0.232864 0.767136 F\n0.767136 0.232864 0.232864 F\n0.232864 0.767136 0.767136 F\n0.232864 0.232864 0.767136 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Ni",
"F"
],
"chemical_system": "F-Li-Ni-Rb",
"density": 4.120309264179101,
"density_atomic": 0.07078118638954846,
"volume": 141.28048016833748,
"volume_molar": 8.50810938214117,
"formula_full": "Rb2 Li1 Ni1 F6",
"formula_reduced": "Rb2LiNiF6",
"formula_anonymous": "ABC2D6",
"energy": -47.228383050000005,
"energy_per_atom": -4.722838305000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.91538305,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.000461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.279000Z",
"spacegroup": 225
}
]
}